From 4b99ed6234dcedcd21874c895ce1d8e4380be37a Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 8 Mar 2022 13:42:45 -0800 Subject: [PATCH] tzvp basis [ci skip] --- QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw | 3 +- QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.out | 98412 ++++++++----------- 2 files changed, 38339 insertions(+), 60076 deletions(-) diff --git a/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw b/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw index c08a2a84ca..6e976d5ec9 100644 --- a/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw +++ b/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw @@ -15,7 +15,7 @@ geometry end basis spherical - * library def2-qzvp + * library def2-tzvp end dft @@ -24,6 +24,7 @@ dft xc xtpss03 ctpss03 mult 1 disp vdw 4 + convergence energy 1d-8 grid fine end diff --git a/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.out b/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.out index 180301902e..86fc3d5149 100644 --- a/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.out +++ b/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.out @@ -1,5 +1,6 @@ - argument 1 = /people/edo/deception/nwchem/src/dft_c2br6_vdw4.nw - + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -20,7 +21,7 @@ geometry end basis spherical - * library def2-qzvp + * library def2-tzvp end dft @@ -29,6 +30,7 @@ dft xc xtpss03 ctpss03 mult 1 disp vdw 4 + convergence energy 1d-8 grid fine end @@ -46,26 +48,26 @@ task dft optimize - - + + Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2020 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 -------------- @@ -81,21 +83,21 @@ task dft optimize Job information --------------- - hostname = dc001.local - program = /scratch/nwchem - date = Tue Mar 8 09:50:51 2022 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Tue Mar 8 13:05:41 2022 - compiled = Tue_Mar_08_09:47:43_2022 - source = /people/edo/deception/nwchem/ + compiled = Tue_Mar_08_10:42:40_2022 + source = /Users/edo/nwchem/nwchem nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fa + nwchem revision = nwchem_on_git-3195-g27fae8c638 ga revision = 5.8.1 use scalapack = T - input = /people/edo/deception/nwchem/src/dft_c2br6_vdw4.nw + input = /Users/edo/nwchem/nwchem/QA/tests/dft_c2br6_vdw4/dft_c2br6_vdw4.nw prefix = dft_c2br6_vdw4.nw. data base = ./dft_c2br6_vdw4.nw.db status = startup - nproc = 124 + nproc = 2 time left = -1s @@ -103,27 +105,27 @@ task dft optimize Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + heap = 52195779 doubles = 398.2 Mbytes + stack = 52195783 doubles = 398.2 Mbytes + global = 29826161 doubles = 227.6 Mbytes (distinct from heap & stack) + total = 134217723 doubles = 1024.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 --------------------------- @@ -135,32 +137,32 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - - + 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 0.00000000 -0.00000000 0.78259955 - 2 C 6.0000 -0.00000000 0.00000000 -0.78259955 + 2 C 6.0000 0.00000000 -0.00000000 -0.78259955 3 Br 35.0000 -1.29993652 1.29993652 1.45955932 4 Br 35.0000 1.77574631 0.47580979 1.45955932 5 Br 35.0000 -0.47580979 -1.77574631 1.45955932 6 Br 35.0000 1.29993652 -1.29993652 -1.45955932 7 Br 35.0000 0.47580979 1.77574631 -1.45955932 8 Br 35.0000 -1.77574631 -0.47580979 -1.45955932 - + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - + Effective nuclear repulsion energy (a.u.) 3345.6645606676 @@ -168,27 +170,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.56520 @@ -215,25 +217,25 @@ task dft optimize 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 + 25 Torsion 4 1 2 8 -180.00000 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + XYZ format geometry ------------------- 8 geometry C 0.00000000 -0.00000000 0.78259955 - C -0.00000000 0.00000000 -0.78259955 + C 0.00000000 -0.00000000 -0.78259955 Br -1.29993652 1.29993652 1.45955932 Br 1.77574631 0.47580979 1.45955932 Br -0.47580979 -1.77574631 1.45955932 Br 1.29993652 -1.29993652 -1.45955932 Br 0.47580979 1.77574631 -1.45955932 Br -1.77574631 -0.47580979 -1.45955932 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -275,31 +277,29 @@ task dft optimize - library name resolved from: environment - library file name is: < - /qfs/people/scicons/deception/nwchem/nwchem-7.0.2//src/basis/libraries.bse/> - + SSS setttttig star_details F Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - * def2-qzvp on all atoms + * def2-tzvp on all atoms + + + SSS rtdbputt star_details F - - NWChem Geometry Optimization ---------------------------- - - - - + + + + vdw 4 DOI 10.1002/jcc.21759 - - - no constraints, skipping 0.000000000000000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -323,7 +323,7 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -331,40 +331,40 @@ task dft optimize 16 17 18 19 20 21 22 23 24 25 26 27 28 - + 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 0.00000000 -0.00000000 0.78259955 - 2 C 6.0000 -0.00000000 0.00000000 -0.78259955 + 2 C 6.0000 0.00000000 -0.00000000 -0.78259955 3 Br 35.0000 -1.29993652 1.29993652 1.45955932 4 Br 35.0000 1.77574631 0.47580979 1.45955932 5 Br 35.0000 -0.47580979 -1.77574631 1.45955932 6 Br 35.0000 1.29993652 -1.29993652 -1.45955932 7 Br 35.0000 0.47580979 1.77574631 -1.45955932 8 Br 35.0000 -1.77574631 -0.47580979 -1.45955932 - + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - + Effective nuclear repulsion energy (a.u.) 3345.6645606676 @@ -372,174 +372,132 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Basis "ao basis" -> "ao basis" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 6.70250710E+04 0.000039 - 1 S 1.00399865E+04 0.000301 - 1 S 2.28493169E+03 0.001579 - 1 S 6.47141221E+02 0.006609 - 1 S 2.11094723E+02 0.023367 - 1 S 7.61776439E+01 0.070421 - 1 S 2.96338392E+01 0.173603 - 1 S 1.21877851E+01 0.322923 - - 2 S 5.30260063E+01 0.074897 - 2 S 1.52585028E+01 0.761362 - - 3 S 5.24039575E+00 1.000000 - - 4 S 2.29050224E+00 1.000000 - - 5 S 6.96732830E-01 1.000000 - - 6 S 2.75993374E-01 1.000000 - - 7 S 1.07398844E-01 1.000000 - - 8 P 1.05125551E+02 0.000846 - 8 P 2.48844611E+01 0.006627 - 8 P 7.86372308E+00 0.030120 - 8 P 2.84070018E+00 0.099951 - 8 P 1.12271373E+00 0.238263 - - 9 P 4.60507256E-01 1.000000 - - 10 P 1.89375309E-01 1.000000 - - 11 P 7.59837916E-02 1.000000 - - 12 D 1.84800000E+00 1.000000 - - 13 D 6.49000000E-01 1.000000 - - 14 D 2.28000000E-01 1.000000 - - 15 F 1.41900000E+00 1.000000 - - 16 F 4.85000000E-01 1.000000 - - 17 G 1.01100000E+00 1.000000 - + 1 S 1.35753497E+04 0.000222 + 1 S 2.03523337E+03 0.001723 + 1 S 4.63225624E+02 0.008926 + 1 S 1.31200196E+02 0.035728 + 1 S 4.28530159E+01 0.110763 + 1 S 1.55841858E+01 0.242956 + + 2 S 6.20671385E+00 0.414403 + 2 S 2.57648965E+00 0.237450 + + 3 S 5.76963394E-01 1.000000 + + 4 S 2.29728314E-01 1.000000 + + 5 S 9.51644400E-02 1.000000 + + 6 P 3.46972322E+01 0.005333 + 6 P 7.95826228E+00 0.035864 + 6 P 2.37808269E+00 0.142159 + 6 P 8.14332082E-01 0.342705 + + 7 P 2.88875473E-01 1.000000 + + 8 P 1.00568237E-01 1.000000 + + 9 D 1.09700000E+00 1.000000 + + 10 D 3.18000000E-01 1.000000 + + 11 F 7.61000000E-01 1.000000 + Br (Bromine) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 1.06290443E+07 0.000006 - 1 S 1.59191827E+06 0.000046 - 1 S 3.62333984E+05 0.000242 - 1 S 1.02643111E+05 0.001023 - 1 S 3.34898467E+04 0.003712 - 1 S 1.20912472E+04 0.011978 - 1 S 4.71619088E+03 0.034683 - 1 S 1.95615981E+03 0.089068 - 1 S 8.53085958E+02 0.193301 - 1 S 3.87966337E+02 0.320711 - 1 S 1.82851566E+02 0.329968 - - 2 S 3.24040864E+03 0.006591 - 2 S 1.00046319E+03 0.068440 - 2 S 3.83373017E+02 0.344955 - 2 S 1.66039297E+02 0.823155 - - 3 S 8.79199070E+01 1.000000 - - 4 S 3.56758401E+01 1.000000 - - 5 S 1.75436578E+01 1.000000 - - 6 S 8.44736604E+00 1.000000 - - 7 S 3.96661806E+00 1.000000 - - 8 S 1.83568160E+00 1.000000 - - 9 S 5.90847788E-01 1.000000 - - 10 S 2.88632184E-01 1.000000 - - 11 S 1.21533805E-01 1.000000 - - 12 P 2.65664766E+04 0.000062 - 12 P 6.29050886E+03 0.000551 - 12 P 2.04331784E+03 0.003168 - 12 P 7.81672210E+02 0.013817 - 12 P 3.31510789E+02 0.048019 - 12 P 1.51091987E+02 0.131620 - 12 P 7.23952782E+01 0.268601 - 12 P 3.58695108E+01 0.368274 - 12 P 1.81399062E+01 0.271086 - 12 P 9.04666889E+00 0.076215 - - 13 P 2.53718221E+02 -0.001373 - 13 P 9.72508181E+01 -0.010394 - 13 P 4.20348980E+01 -0.032204 - 13 P 9.96856736E+00 0.242248 - 13 P 4.93958547E+00 0.535579 - - 14 P 2.43828455E+00 1.000000 - - 15 P 1.18000000E+00 1.000000 - - 16 P 5.10475650E-01 1.000000 - - 17 P 2.12158519E-01 1.000000 - - 18 P 8.39436050E-02 1.000000 - - 19 D 6.01444345E+02 0.000628 - 19 D 1.80857186E+02 0.005721 - 19 D 6.99868063E+01 0.029003 - 19 D 3.03247103E+01 0.096447 - 19 D 1.40279092E+01 0.220658 - 19 D 6.65117021E+00 0.336576 - 19 D 3.13541683E+00 0.348720 - - 20 D 1.43935918E+00 0.209845 - - 21 D 5.93504414E-01 1.000000 - - 22 D 2.30000000E-01 1.000000 - - 23 F 8.25700000E-01 1.000000 - - 24 F 3.40700000E-01 1.000000 - - 25 G 6.49100000E-01 1.000000 - + 1 S 5.65073253E+05 0.000237 + 1 S 8.47017232E+04 0.001835 + 1 S 1.92762719E+04 0.009547 + 1 S 5.45642846E+03 0.038877 + 1 S 1.77695035E+03 0.127183 + 1 S 6.39193983E+02 0.304377 + 1 S 2.48788240E+02 0.444909 + 1 S 9.86783055E+01 0.243816 + + 2 S 6.06078246E+02 -0.026527 + 2 S 1.88455985E+02 -0.124846 + 2 S 3.14971445E+01 0.564687 + 2 S 1.37360083E+01 0.555553 + + 3 S 2.12032128E+01 -0.249409 + 3 S 3.76164202E+00 0.712131 + + 4 S 1.77359340E+00 1.000000 + + 5 S 4.51974137E-01 1.000000 + + 6 S 1.66133771E-01 1.000000 + + 7 P 3.01969557E+03 0.002497 + 7 P 7.15354811E+02 0.020419 + 7 P 2.29983288E+02 0.096897 + 7 P 8.61678446E+01 0.280539 + 7 P 3.46678708E+01 0.446064 + 7 P 1.41138703E+01 0.244101 + + 8 P 5.70856531E+01 -0.021856 + 8 P 8.81938458E+00 0.327071 + 8 P 3.93403029E+00 0.578552 + 8 P 1.79988304E+00 0.335710 + + 9 P 6.68994105E-01 1.000000 + + 10 P 2.71362382E-01 1.000000 + + 11 P 1.00837902E-01 1.000000 + + 12 D 1.68853703E+02 0.008966 + 12 D 4.99779499E+01 0.062062 + 12 D 1.82749133E+01 0.214747 + 12 D 7.24556946E+00 0.403353 + 12 D 2.85623150E+00 0.422088 + + 13 D 1.04596211E+00 1.000000 + + 14 D 5.68656550E-01 1.000000 + + 15 D 2.20314900E-01 1.000000 + + 16 F 5.70833120E-01 1.000000 + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f @@ -548,44 +506,44 @@ task dft optimize ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 0.00000000 -0.00000000 0.78259955 - 2 C 6.0000 -0.00000000 0.00000000 -0.78259955 + 2 C 6.0000 0.00000000 -0.00000000 -0.78259955 3 Br 35.0000 -1.29993652 1.29993652 1.45955932 4 Br 35.0000 1.77574631 0.47580979 1.45955932 5 Br 35.0000 -0.47580979 -1.77574631 1.45955932 6 Br 35.0000 1.29993652 -1.29993652 -1.45955932 7 Br 35.0000 0.47580979 1.77574631 -1.45955932 8 Br 35.0000 -1.77574631 -0.47580979 -1.45955932 - + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - + Effective nuclear repulsion energy (a.u.) 3345.6645606676 @@ -593,27 +551,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.56520 @@ -640,15 +598,19 @@ task dft optimize 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 + 25 Torsion 4 1 2 8 -180.00000 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -662,17 +624,17 @@ task dft optimize Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- TPSS metaGGA Exchange Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -680,12 +642,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -700,39 +662,39 @@ task dft optimize 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 0.00000000 -0.00000000 0.78259955 - 2 C 6.0000 -0.00000000 0.00000000 -0.78259955 + 2 C 6.0000 0.00000000 -0.00000000 -0.78259955 3 Br 35.0000 -1.29993652 1.29993652 1.45955932 4 Br 35.0000 1.77574631 0.47580979 1.45955932 5 Br 35.0000 -0.47580979 -1.77574631 1.45955932 6 Br 35.0000 1.29993652 -1.29993652 -1.45955932 7 Br 35.0000 0.47580979 1.77574631 -1.45955932 8 Br 35.0000 -1.77574631 -0.47580979 -1.45955932 - + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - + Effective nuclear repulsion energy (a.u.) 3345.6645606676 @@ -740,27 +702,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.56520 @@ -787,11 +749,11 @@ task dft optimize 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 + 25 Torsion 4 1 2 8 -180.00000 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -802,38 +764,38 @@ task dft optimize a2 parameter : 4.475200000000 vdW contrib : -0.029375224477 - + Superposition of Atomic Density Guess ------------------------------------- - - Sum of atomic energies: -15510.03331378 - + + Sum of atomic energies: -15509.73665684 + Non-variational initial energy ------------------------------ - Total energy = -15512.034234 - 1-e energy = -28282.709233 - 2-e energy = 9425.010438 - HOMO = -0.323626 - LUMO = -0.046813 - - + Total energy = -15511.728240 + 1-e energy = -28282.439198 + 2-e energy = 9425.046397 + HOMO = -0.323090 + LUMO = -0.044050 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 a1g 2 a2u 3 eu 4 eu 5 eg + + 1 a1g 2 eu 3 eu 4 a2u 5 eg 6 eg 7 a1g 8 a2u 9 eu 10 eu - 11 eg 12 eg 13 a1g 14 a2u 15 eu - 16 eu 17 eg 18 eg 19 a1g 20 a2u - 21 eu 22 eu 23 eg 24 eg 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2g 25 eg + 26 eg 27 eu 28 eu 29 a2u 30 a1u 31 a1g 32 a2u 33 a1g 34 a2u 35 eu 36 eu 37 eg 38 eg 39 a1g 40 a2u 41 eu 42 eu 43 eg 44 eg 45 a1g @@ -843,7 +805,7 @@ task dft optimize 61 eg 62 eg 63 a1g 64 eg 65 eg 66 eu 67 eu 68 a2u 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 a2u - 76 eg 77 eg 78 a1g 79 eu 80 eu + 76 eg 77 eg 78 eu 79 eu 80 a1g 81 a1u 82 eg 83 eg 84 eu 85 eu 86 a2g 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 eu @@ -851,114 +813,54 @@ task dft optimize 101 eg 102 eu 103 eu 104 a2u 105 eu 106 eu 107 a1g 108 a1u 109 eg 110 eg 111 a2g 112 a2u 113 a1g 114 eu 115 eu - 116 eg 117 eg 118 a1g 119 eu 120 eu - 121 a2u - - Time after variat. SCF: 2.4 - Time prior to 1st pass: 2.4 + 116 eg 117 eg 118 a1g 119 a2u 120 a2u + 121 eu - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 - Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15520.4694084089 -1.89D+04 5.17D-03 2.68D+01 5.6 - - !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15515.9783235086 4.49D+00 6.76D-03 5.00D+01 8.2 - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15518.7702600199 -2.79D+00 4.49D-03 1.56D+01 12.0 - - !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15520.6045423954 -1.83D+00 1.20D-03 2.95D+00 15.7 - - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -15520.9127851076 -3.08D-01 3.81D-04 2.94D-01 19.5 - - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 3 vectors were symmetry contaminated - + d= 0,ls=0.0,diis 1 -15520.1649451267 -1.89D+04 9.90D-03 5.50D+00 22.1 + d= 0,ls=0.0,diis 2 -15515.6364587583 4.53D+00 8.10D-03 4.86D+01 37.7 + d= 0,ls=0.0,diis 3 -15520.6098240859 -4.97D+00 7.93D-04 1.43D-01 52.9 + d= 0,ls=0.0,diis 4 -15520.6085664888 1.26D-03 4.43D-04 8.78D-02 68.1 + d= 0,ls=0.0,diis 5 -15520.6174325618 -8.87D-03 1.20D-04 1.76D-03 86.4 Resetting Diis - d= 0,ls=0.0,diis 6 -15520.9366557540 -2.39D-02 1.49D-04 4.45D-02 23.3 - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 7 -15520.9417099545 -5.05D-03 6.96D-05 1.46D-03 27.1 - - !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 8 -15520.9415604133 1.50D-04 5.38D-05 2.98D-03 30.3 - - !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 9 -15520.9416939400 -1.34D-04 2.02D-05 8.82D-04 34.2 - - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 10 -15520.9417989868 -1.05D-04 2.19D-06 1.80D-06 37.3 - - !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 11 -15520.9417991703 -1.84D-07 8.20D-07 2.26D-07 41.3 + d= 0,ls=0.0,diis 6 -15520.6176572560 -2.25D-04 2.78D-05 1.51D-04 104.5 + d= 0,ls=0.0,diis 7 -15520.6176771845 -1.99D-05 9.67D-06 3.02D-06 122.7 + d= 0,ls=0.0,diis 8 -15520.6176760455 1.14D-06 6.37D-06 1.21D-05 140.9 + d= 0,ls=0.0,diis 9 -15520.6176773517 -1.31D-06 1.81D-06 1.85D-06 159.2 + d= 0,ls=0.0,diis 10 -15520.6176775600 -2.08D-07 1.84D-07 2.57D-09 177.2 + d= 0,ls=0.0,diis 11 -15520.6176775610 -1.02D-09 4.85D-08 5.45D-10 195.3 - Total DFT energy = -15520.941799170323 - One electron energy = -28278.384351279266 - Coulomb energy = 9969.923745418017 - Exchange-Corr. energy = -558.116378752163 - Nuclear repulsion energy = 3345.664560667567 + Total DFT energy = -15520.617677560998 + One electron energy = -28276.355065720480 + Coulomb energy = 9968.158366381371 + Exchange-Corr. energy = -558.056163664978 + Nuclear repulsion energy = 3345.664560667565 Dispersion correction = -0.029375224477 - Numeric. integr. density = 221.999999677409 + Numeric. integr. density = 222.000001172396 + + Total iterative time = 188.6s - Total iterative time = 38.9s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -967,5675 +869,3524 @@ task dft optimize a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eu - MO Center= 0.0D+00, -6.1D-16, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.480112 5 Br s 415 -0.480112 7 Br s - 190 -0.383056 4 Br s 490 0.383056 8 Br s - 115 -0.097056 3 Br s 340 0.097056 6 Br s - 267 0.083885 5 Br s 417 -0.083885 7 Br s - 192 -0.066927 4 Br s 492 0.066927 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eu - MO Center= 1.9D-16, -1.1D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498350 3 Br s 340 -0.498350 6 Br s - 190 -0.333228 4 Br s 490 0.333228 8 Br s - 265 -0.165122 5 Br s 415 0.165122 7 Br s - 117 0.087072 3 Br s 342 -0.087072 6 Br s - 192 -0.058222 4 Br s 492 0.058222 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eg - MO Center= -5.0D-16, -2.8D-16, 5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.439164 3 Br s 265 -0.440218 5 Br s - 340 0.439164 6 Br s 415 -0.440218 7 Br s - 117 0.076731 3 Br s 267 -0.076915 5 Br s - 342 0.076731 6 Br s 417 -0.076915 7 Br s - - Vector 4 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eg - MO Center= 2.2D-16, -2.8D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.507712 4 Br s 490 0.507712 8 Br s - 115 -0.254769 3 Br s 340 -0.254769 6 Br s - 265 -0.252943 5 Br s 415 -0.252943 7 Br s - 192 0.088707 4 Br s 492 0.088707 8 Br s - 117 -0.044513 3 Br s 342 -0.044513 6 Br s - - Vector 5 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=a2u - MO Center= 1.5D-16, 0.0D+00, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.359007 3 Br s 190 0.359007 4 Br s - 265 0.359007 5 Br s 340 -0.359007 6 Br s - 415 -0.359007 7 Br s 490 -0.359007 8 Br s - 117 0.062726 3 Br s 192 0.062726 4 Br s - 267 0.062726 5 Br s 342 -0.062726 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=a1g - MO Center= 1.9D-16, -2.2D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.359007 3 Br s 190 0.359007 4 Br s - 265 0.359007 5 Br s 340 0.359007 6 Br s - 415 0.359007 7 Br s 490 0.359007 8 Br s - 117 0.062726 3 Br s 192 0.062726 4 Br s - 267 0.062726 5 Br s 342 0.062726 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eu - MO Center= 1.1D-16, -1.1D-16, -5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.319724 3 Br s 344 -0.319724 6 Br s - 118 0.234410 3 Br s 343 -0.234410 6 Br s - 194 -0.213859 4 Br s 494 0.213859 8 Br s - 115 -0.157244 3 Br s 193 -0.156794 4 Br s - 340 0.157244 6 Br s 493 0.156794 8 Br s - - Vector 8 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eu - MO Center= 1.0D-08, 1.9D-08, -1.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.308064 5 Br s 419 -0.308064 7 Br s - 194 -0.245714 4 Br s 494 0.245714 8 Br s - 268 0.225862 5 Br s 418 -0.225862 7 Br s - 193 -0.180149 4 Br s 493 0.180149 8 Br s - 265 -0.151510 5 Br s 415 0.151510 7 Br s - - Vector 9 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eg - MO Center= 2.3D-09, -1.7D-09, 4.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.319591 4 Br s 494 0.319591 8 Br s - 193 0.234301 4 Br s 493 0.234301 8 Br s - 269 -0.214427 5 Br s 419 -0.214427 7 Br s - 190 -0.157174 4 Br s 268 -0.157202 5 Br s - 418 -0.157202 7 Br s 490 -0.157174 8 Br s - - Vector 10 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eg - MO Center= -9.0D-09, -1.2D-08, 1.2D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.308315 3 Br s 344 0.308315 6 Br s - 269 -0.245232 5 Br s 419 -0.245232 7 Br s - 118 0.226035 3 Br s 343 0.226035 6 Br s - 268 -0.179787 5 Br s 418 -0.179787 7 Br s - 115 -0.151628 3 Br s 340 -0.151628 6 Br s - - Vector 11 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=a2u - MO Center= 2.8D-17, 4.4D-16, -3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.230348 3 Br s 194 0.230348 4 Br s - 269 0.230348 5 Br s 344 -0.230348 6 Br s - 419 -0.230348 7 Br s 494 -0.230348 8 Br s - 118 0.168872 3 Br s 193 0.168872 4 Br s - 268 0.168872 5 Br s 343 -0.168872 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=a1g - MO Center= -3.8D-09, -5.6D-09, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.230359 3 Br s 194 0.230359 4 Br s - 269 0.230359 5 Br s 344 0.230359 6 Br s - 419 0.230359 7 Br s 494 0.230359 8 Br s - 118 0.168867 3 Br s 193 0.168867 4 Br s - 268 0.168867 5 Br s 343 0.168867 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eu - MO Center= -2.8D-17, 5.6D-17, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.372847 3 Br px 127 -0.372847 3 Br py - 351 0.372847 6 Br px 352 -0.372847 6 Br py - 201 0.341336 4 Br px 501 0.341336 8 Br px - 128 -0.203514 3 Br pz 353 -0.203514 6 Br pz - 277 -0.167983 5 Br py 427 -0.167983 7 Br py - - Vector 14 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eu - MO Center= -5.6D-17, 2.1D-16, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.491126 5 Br py 427 0.491126 7 Br py - 201 0.391040 4 Br px 501 0.391040 8 Br px - 278 -0.196244 5 Br pz 428 -0.196244 7 Br pz - 203 0.156252 4 Br pz 503 0.156252 8 Br pz - 276 0.131597 5 Br px 426 0.131597 7 Br px - - Vector 15 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eg - MO Center= -1.1D-16, -6.7D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.518296 4 Br px 501 -0.518296 8 Br px - 277 0.234769 5 Br py 427 -0.234769 7 Br py - 126 0.207556 3 Br px 127 -0.207556 3 Br py - 203 0.207101 4 Br pz 351 -0.207556 6 Br px - 352 0.207556 6 Br py 503 -0.207101 8 Br pz - - Vector 16 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eg - MO Center= -5.6D-17, -4.4D-16, -3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.462932 5 Br py 427 -0.462932 7 Br py - 126 -0.318282 3 Br px 127 0.318282 3 Br py - 351 0.318282 6 Br px 352 -0.318282 6 Br py - 278 -0.184979 5 Br pz 428 0.184979 7 Br pz - 128 0.173730 3 Br pz 353 -0.173730 6 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=a2u - MO Center= 2.8D-17, -4.4D-16, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367030 4 Br px 277 -0.367030 5 Br py - 427 -0.367030 7 Br py 501 0.367030 8 Br px - 126 -0.268685 3 Br px 127 0.268685 3 Br py - 351 -0.268685 6 Br px 352 0.268685 6 Br py - 128 0.146658 3 Br pz 203 0.146658 4 Br pz - - Vector 18 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=a1g - MO Center= -6.9D-17, 1.7D-16, 7.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367030 4 Br px 277 -0.367030 5 Br py - 427 0.367030 7 Br py 501 -0.367030 8 Br px - 126 -0.268685 3 Br px 127 0.268685 3 Br py - 351 0.268685 6 Br px 352 -0.268685 6 Br py - 128 0.146658 3 Br pz 203 0.146658 4 Br pz - - Vector 19 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eg - MO Center= 0.0D+00, -5.6D-17, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.532820 4 Br pz 503 -0.532820 8 Br pz - 278 -0.326927 5 Br pz 428 0.326927 7 Br pz - 128 -0.205893 3 Br pz 353 0.205893 6 Br pz - 201 -0.198642 4 Br px 501 0.198642 8 Br px - 277 -0.121882 5 Br py 427 0.121882 7 Br py - - Vector 20 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eg - MO Center= -1.1D-16, 5.6D-17, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.496375 3 Br pz 353 -0.496375 6 Br pz - 278 -0.426496 5 Br pz 428 0.426496 7 Br pz - 277 -0.159004 5 Br py 427 0.159004 7 Br py - 126 0.135470 3 Br px 127 -0.135470 3 Br py - 351 -0.135470 6 Br px 352 0.135470 6 Br py - - Vector 21 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=a2u - MO Center= 2.2D-16, -1.1D-16, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379987 3 Br pz 203 0.379987 4 Br pz - 278 0.379987 5 Br pz 353 0.379987 6 Br pz - 428 0.379987 7 Br pz 503 0.379987 8 Br pz - 201 -0.141664 4 Br px 277 0.141664 5 Br py - 427 0.141664 7 Br py 501 -0.141664 8 Br px - - Vector 22 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eu - MO Center= 1.1D-16, 3.3D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.508212 5 Br pz 428 0.508212 7 Br pz - 203 -0.405352 4 Br pz 503 -0.405352 8 Br pz - 277 0.189468 5 Br py 427 0.189468 7 Br py - 201 0.151121 4 Br px 501 0.151121 8 Br px - 128 -0.102860 3 Br pz 353 -0.102860 6 Br pz - - Vector 23 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eu - MO Center= 2.2D-16, 5.0D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527447 3 Br pz 353 0.527447 6 Br pz - 203 -0.352802 4 Br pz 503 -0.352802 8 Br pz - 278 -0.174644 5 Br pz 428 -0.174644 7 Br pz - 126 0.143950 3 Br px 127 -0.143950 3 Br py - 351 0.143950 6 Br px 352 -0.143950 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=a1g - MO Center= 8.3D-17, -2.8D-16, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379987 3 Br pz 203 0.379987 4 Br pz - 278 0.379987 5 Br pz 353 -0.379987 6 Br pz - 428 -0.379987 7 Br pz 503 -0.379987 8 Br pz - 201 -0.141664 4 Br px 277 0.141664 5 Br py - 427 -0.141664 7 Br py 501 0.141664 8 Br px - - Vector 25 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=a2g - MO Center= 2.4D-16, -1.7D-16, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393429 4 Br py 276 0.393429 5 Br px - 426 -0.393429 7 Br px 502 -0.393429 8 Br py - 126 -0.288010 3 Br px 127 -0.288010 3 Br py - 351 0.288010 6 Br px 352 0.288010 6 Br py - 201 -0.105419 4 Br px 277 -0.105419 5 Br py - - Vector 26 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=a1u - MO Center= 3.5D-16, 2.2D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393429 4 Br py 276 0.393429 5 Br px - 426 0.393429 7 Br px 502 0.393429 8 Br py - 126 -0.288010 3 Br px 127 -0.288010 3 Br py - 351 -0.288010 6 Br px 352 -0.288010 6 Br py - 201 -0.105419 4 Br px 277 -0.105419 5 Br py - - Vector 27 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=eg - MO Center= -1.7D-16, -1.7D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.495026 4 Br py 502 -0.495026 8 Br py - 276 -0.467494 5 Br px 426 0.467494 7 Br px - 201 -0.132642 4 Br px 501 0.132642 8 Br px - 277 0.125265 5 Br py 427 -0.125265 7 Br py - - Vector 28 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=eg - MO Center= -2.8D-16, -1.1D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.406809 3 Br px 127 0.406809 3 Br py - 351 -0.406809 6 Br px 352 -0.406809 6 Br py - 276 0.301699 5 Br px 426 -0.301699 7 Br px - 202 0.254012 4 Br py 502 -0.254012 8 Br py - 277 -0.080840 5 Br py 427 0.080840 7 Br py - - Vector 29 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=eu - MO Center= 5.6D-17, 6.0D-16, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526057 5 Br px 426 0.526057 7 Br px - 202 -0.419960 4 Br py 502 -0.419960 8 Br py - 277 -0.140957 5 Br py 427 -0.140957 7 Br py - 201 0.112528 4 Br px 501 0.112528 8 Br px - 126 0.077669 3 Br px 127 0.077669 3 Br py - - Vector 30 Occ=2.000000D+00 E=-5.579083D+01 Symmetry=eu - MO Center= 2.5D-16, -1.7D-16, -5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399834 3 Br px 127 0.399834 3 Br py - 351 0.399834 6 Br px 352 0.399834 6 Br py - 202 0.364975 4 Br py 502 0.364975 8 Br py - 276 0.181209 5 Br px 426 0.181209 7 Br px - 201 -0.097795 4 Br px 501 -0.097795 8 Br px - - Vector 31 Occ=2.000000D+00 E=-1.018207D+01 Symmetry=a1g - MO Center= -3.4D-21, 1.2D-20, -2.1D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.387109 1 C s 58 0.387109 2 C s - 3 0.258075 1 C s 60 0.258075 2 C s - 4 0.126508 1 C s 61 0.126508 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.018199D+01 Symmetry=a2u - MO Center= -3.5D-19, 2.8D-20, 8.2D-18, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.387124 1 C s 58 -0.387124 2 C s - 3 0.258107 1 C s 60 -0.258107 2 C s - 4 0.126502 1 C s 61 -0.126502 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.500509D+00 Symmetry=eu - MO Center= 1.3D-09, 1.5D-09, -1.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.371794 5 Br s 421 -0.371794 7 Br s - 196 -0.296545 4 Br s 272 0.297321 5 Br s - 422 -0.297321 7 Br s 496 0.296545 8 Br s - 269 -0.280963 5 Br s 419 0.280963 7 Br s - 197 -0.237145 4 Br s 497 0.237145 8 Br s - - Vector 34 Occ=2.000000D+00 E=-8.500509D+00 Symmetry=eu - MO Center= 1.2D-09, -5.7D-09, -5.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.385866 3 Br s 346 -0.385866 6 Br s - 122 0.308574 3 Br s 347 -0.308574 6 Br s - 119 -0.291597 3 Br s 344 0.291597 6 Br s - 196 -0.258101 4 Br s 496 0.258101 8 Br s - 197 -0.206401 4 Br s 497 0.206401 8 Br s - - Vector 35 Occ=2.000000D+00 E=-8.500509D+00 Symmetry=eg - MO Center= -8.0D-11, 4.4D-09, 5.1D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.378001 4 Br s 496 0.378001 8 Br s - 197 0.302556 4 Br s 497 0.302556 8 Br s - 194 -0.285774 4 Br s 494 -0.285774 8 Br s - 121 -0.282167 3 Br s 346 -0.282167 6 Br s - 122 -0.225850 3 Br s 347 -0.225850 6 Br s - - Vector 36 Occ=2.000000D+00 E=-8.500509D+00 Symmetry=eg - MO Center= -6.1D-11, -2.4D-09, 1.8D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.381148 5 Br s 421 0.381148 7 Br s - 272 0.305075 5 Br s 422 0.305075 7 Br s - 269 -0.288154 5 Br s 419 -0.288154 7 Br s - 121 -0.273568 3 Br s 346 -0.273568 6 Br s - 122 -0.218967 3 Br s 347 -0.218967 6 Br s - - Vector 37 Occ=2.000000D+00 E=-8.500509D+00 Symmetry=a2u - MO Center= 1.5D-11, 9.4D-10, -4.4D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.277873 3 Br s 196 0.277873 4 Br s - 271 0.277873 5 Br s 346 -0.277873 6 Br s - 421 -0.277873 7 Br s 496 -0.277873 8 Br s - 122 0.222470 3 Br s 197 0.222470 4 Br s - 272 0.222470 5 Br s 347 -0.222470 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.500508D+00 Symmetry=a1g - MO Center= -2.4D-09, 1.2D-09, 4.4D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.277707 3 Br s 196 0.277707 4 Br s - 271 0.277707 5 Br s 346 0.277707 6 Br s - 421 0.277707 7 Br s 496 0.277707 8 Br s - 122 0.222720 3 Br s 197 0.222720 4 Br s - 272 0.222720 5 Br s 347 0.222720 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=a1g - MO Center= 2.4D-09, 2.7D-10, -6.2D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235507 4 Br px 280 -0.235507 5 Br py - 430 0.235507 7 Br py 504 -0.235507 8 Br px - 129 -0.172403 3 Br px 130 0.172403 3 Br py - 354 0.172403 6 Br px 355 -0.172403 6 Br py - 201 -0.148358 4 Br px 277 0.148358 5 Br py - - Vector 40 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=eu - MO Center= -1.7D-09, 2.9D-10, -2.8D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.314984 5 Br py 430 0.314984 7 Br py - 204 0.251234 4 Br px 504 0.251234 8 Br px - 277 -0.198421 5 Br py 427 -0.198421 7 Br py - 283 0.192916 5 Br py 433 0.192916 7 Br py - 201 -0.158262 4 Br px 501 -0.158262 8 Br px - - Vector 41 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=eu - MO Center= -1.5D-09, 1.0D-09, -2.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239312 3 Br px 130 -0.239312 3 Br py - 354 0.239312 6 Br px 355 -0.239312 6 Br py - 204 0.218663 4 Br px 504 0.218663 8 Br px - 126 -0.150752 3 Br px 127 0.150752 3 Br py - 351 -0.150752 6 Br px 352 0.150752 6 Br py - - Vector 42 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=a2u - MO Center= 1.2D-08, -1.6D-08, 6.2D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235504 4 Br px 280 -0.235504 5 Br py - 430 -0.235504 7 Br py 504 0.235504 8 Br px - 129 -0.172401 3 Br px 130 0.172401 3 Br py - 354 -0.172401 6 Br px 355 0.172401 6 Br py - 201 -0.148358 4 Br px 277 0.148358 5 Br py - - Vector 43 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=eg - MO Center= 4.3D-09, 6.3D-09, 2.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.326982 5 Br py 430 -0.326982 7 Br py - 204 0.218368 4 Br px 504 -0.218368 8 Br px - 277 -0.205978 5 Br py 427 0.205978 7 Br py - 283 0.200268 5 Br py 433 -0.200268 7 Br py - 201 -0.137558 4 Br px 501 0.137558 8 Br px - - Vector 44 Occ=2.000000D+00 E=-6.346877D+00 Symmetry=eg - MO Center= -1.6D-08, 7.9D-09, 8.2D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.251490 4 Br px 504 -0.251490 8 Br px - 129 0.230489 3 Br px 130 -0.230493 3 Br py - 354 -0.230489 6 Br px 355 0.230493 6 Br py - 201 -0.158424 4 Br px 501 0.158424 8 Br px - 207 0.154036 4 Br px 507 -0.154036 8 Br px - - Vector 45 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=a2u - MO Center= 1.3D-09, 4.1D-10, 3.9D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244073 3 Br pz 206 0.244073 4 Br pz - 281 0.244073 5 Br pz 356 0.244073 6 Br pz - 431 0.244073 7 Br pz 506 0.244073 8 Br pz - 128 -0.153674 3 Br pz 203 -0.153674 4 Br pz - 278 -0.153674 5 Br pz 353 -0.153674 6 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=eu - MO Center= 3.9D-16, 1.7D-16, 2.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.338784 3 Br pz 356 0.338784 6 Br pz - 206 -0.226608 4 Br pz 506 -0.226608 8 Br pz - 128 -0.213309 3 Br pz 353 -0.213309 6 Br pz - 134 0.207462 3 Br pz 359 0.207462 6 Br pz - 203 0.142680 4 Br pz 503 0.142680 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=eu - MO Center= -5.6D-17, 3.2D-16, -4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.326429 5 Br pz 431 0.326429 7 Br pz - 206 -0.260362 4 Br pz 506 -0.260362 8 Br pz - 278 -0.205530 5 Br pz 428 -0.205530 7 Br pz - 284 0.199897 5 Br pz 434 0.199897 7 Br pz - 203 0.163932 4 Br pz 503 0.163932 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=eg - MO Center= -2.0D-10, -7.1D-10, 3.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.345153 5 Br pz 431 -0.345153 7 Br pz - 278 -0.217319 5 Br pz 428 0.217319 7 Br pz - 284 0.211369 5 Br pz 434 -0.211369 7 Br pz - 206 -0.175176 4 Br pz 506 0.175176 8 Br pz - 131 -0.169977 3 Br pz 356 0.169977 6 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=eg - MO Center= -1.1D-09, 3.0D-10, 3.3D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.300412 3 Br pz 356 -0.300412 6 Br pz - 206 -0.297410 4 Br pz 506 0.297410 8 Br pz - 128 -0.189149 3 Br pz 353 0.189149 6 Br pz - 203 0.187259 4 Br pz 503 -0.187259 8 Br pz - 134 0.183970 3 Br pz 359 -0.183970 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.332358D+00 Symmetry=a1g - MO Center= 2.8D-17, 7.2D-16, -3.9D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244067 3 Br pz 206 0.244067 4 Br pz - 281 0.244067 5 Br pz 356 -0.244067 6 Br pz - 431 -0.244067 7 Br pz 506 -0.244067 8 Br pz - 128 -0.153674 3 Br pz 203 -0.153674 4 Br pz - 278 -0.153674 5 Br pz 353 0.153674 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=eu - MO Center= 7.1D-10, 6.0D-10, 1.7D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.337340 5 Br px 429 0.337340 7 Br px - 205 -0.270919 4 Br py 505 -0.270919 8 Br py - 276 -0.212398 5 Br px 426 -0.212398 7 Br px - 282 0.206577 5 Br px 432 0.206577 7 Br px - 202 0.170578 4 Br py 502 0.170578 8 Br py - - Vector 52 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=eu - MO Center= 5.9D-09, -3.2D-09, -7.8D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.257081 3 Br px 130 0.257072 3 Br py - 354 0.257081 6 Br px 355 0.257072 6 Br py - 205 0.233104 4 Br py 505 0.233104 8 Br py - 126 -0.161865 3 Br px 127 -0.161859 3 Br py - 351 -0.161865 6 Br px 352 -0.161859 6 Br py - - Vector 53 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=eg - MO Center= -5.8D-09, 2.2D-09, 7.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.320880 5 Br px 429 -0.320880 7 Br px - 129 0.217219 3 Br px 130 0.217229 3 Br py - 354 -0.217219 6 Br px 355 -0.217229 6 Br py - 276 -0.202036 5 Br px 426 0.202036 7 Br px - 282 0.196514 5 Br px 432 -0.196514 7 Br px - - Vector 54 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=eg - MO Center= 3.1D-10, 7.7D-10, 4.0D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.356580 4 Br py 505 -0.356580 8 Br py - 202 -0.224514 4 Br py 502 0.224514 8 Br py - 208 0.218376 4 Br py 508 -0.218376 8 Br py - 279 -0.157380 5 Br px 429 0.157380 7 Br px - 129 0.145834 3 Br px 130 0.145819 3 Br py - - Vector 55 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=a2g - MO Center= -7.4D-10, -3.5D-10, 5.6D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.252722 4 Br py 279 0.252722 5 Br px - 429 -0.252722 7 Br px 505 -0.252722 8 Br py - 129 -0.185005 3 Br px 130 -0.185005 3 Br py - 354 0.185005 6 Br px 355 0.185005 6 Br py - 202 -0.159119 4 Br py 276 -0.159119 5 Br px - - Vector 56 Occ=2.000000D+00 E=-6.332149D+00 Symmetry=a1u - MO Center= -3.3D-10, -6.4D-11, 0.0D+00, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.252717 4 Br py 279 0.252717 5 Br px - 429 0.252717 7 Br px 505 0.252717 8 Br py - 129 -0.185002 3 Br px 130 -0.185002 3 Br py - 354 -0.185002 6 Br px 355 -0.185002 6 Br py - 202 -0.159119 4 Br py 276 -0.159119 5 Br px - - Vector 57 Occ=2.000000D+00 E=-2.512453D+00 Symmetry=a1g - MO Center= -4.3D-09, -1.4D-09, -4.1D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262492 3 Br d -2 372 0.262492 6 Br d -2 - 226 -0.227325 4 Br d 2 301 0.227325 5 Br d 2 - 451 0.227325 7 Br d 2 526 -0.227325 8 Br d 2 - 225 0.197109 4 Br d 1 298 0.197109 5 Br d -1 - 448 0.197109 7 Br d -1 525 0.197109 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.512450D+00 Symmetry=a2u - MO Center= -4.5D-09, -1.2D-09, 4.1D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262642 3 Br d -2 372 -0.262642 6 Br d -2 - 226 -0.227454 4 Br d 2 301 0.227454 5 Br d 2 - 451 -0.227454 7 Br d 2 526 0.227454 8 Br d 2 - 225 0.196716 4 Br d 1 298 0.196716 5 Br d -1 - 448 -0.196716 7 Br d -1 525 -0.196716 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.512413D+00 Symmetry=eu - MO Center= -2.7D-08, 1.7D-08, -3.8D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.303817 5 Br d 2 451 -0.303817 7 Br d 2 - 298 0.264682 5 Br d -1 448 -0.264682 7 Br d -1 - 226 0.242567 4 Br d 2 526 -0.242567 8 Br d 2 - 225 -0.211152 4 Br d 1 525 0.211152 8 Br d 1 - 297 -0.174956 5 Br d -2 447 0.174956 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.512413D+00 Symmetry=eu - MO Center= -9.0D-09, -2.7D-08, -3.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.363861 3 Br d -2 372 -0.363861 6 Br d -2 - 226 0.210319 4 Br d 2 526 -0.210319 8 Br d 2 - 148 -0.201121 3 Br d -1 150 -0.201019 3 Br d 1 - 373 0.201121 6 Br d -1 375 0.201019 6 Br d 1 - 225 -0.183646 4 Br d 1 525 0.183646 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.512409D+00 Symmetry=eg - MO Center= 3.9D-08, -5.9D-09, 5.3D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.284658 4 Br d 2 526 0.284658 8 Br d 2 - 301 0.271716 5 Br d 2 451 0.271716 7 Br d 2 - 225 -0.247759 4 Br d 1 525 -0.247759 8 Br d 1 - 298 0.236452 5 Br d -1 448 0.236452 7 Br d -1 - 222 0.163630 4 Br d -2 522 0.163630 8 Br d -2 - - Vector 62 Occ=2.000000D+00 E=-2.512409D+00 Symmetry=eg - MO Center= 5.5D-09, 1.8D-08, 1.5D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.370470 3 Br d -2 372 0.370470 6 Br d -2 - 148 -0.204585 3 Br d -1 150 -0.204613 3 Br d 1 - 373 -0.204585 6 Br d -1 375 -0.204613 6 Br d 1 - 301 -0.171102 5 Br d 2 451 -0.171102 7 Br d 2 - 149 0.152570 3 Br d 0 374 0.152570 6 Br d 0 - - Vector 63 Occ=2.000000D+00 E=-2.508876D+00 Symmetry=a1g - MO Center= -9.0D-09, -1.7D-09, -2.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250337 4 Br d 1 298 0.250337 5 Br d -1 - 448 0.250337 7 Br d -1 525 0.250337 8 Br d 1 - 149 -0.203643 3 Br d 0 224 -0.203643 4 Br d 0 - 299 -0.203643 5 Br d 0 374 -0.203643 6 Br d 0 - 449 -0.203643 7 Br d 0 524 -0.203643 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.508870D+00 Symmetry=a2u - MO Center= -9.6D-09, -2.6D-09, 2.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250663 4 Br d 1 298 0.250663 5 Br d -1 - 448 -0.250663 7 Br d -1 525 -0.250663 8 Br d 1 - 149 -0.203489 3 Br d 0 224 -0.203489 4 Br d 0 - 299 -0.203489 5 Br d 0 374 0.203489 6 Br d 0 - 449 0.203489 7 Br d 0 524 0.203489 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.508855D+00 Symmetry=eu - MO Center= -2.4D-08, 4.9D-08, -8.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333542 5 Br d -1 448 -0.333542 7 Br d -1 - 299 -0.272831 5 Br d 0 449 0.272831 7 Br d 0 - 225 -0.265631 4 Br d 1 525 0.265632 8 Br d 1 - 224 0.217611 4 Br d 0 524 -0.217611 8 Br d 0 - 301 -0.138373 5 Br d 2 451 0.138373 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.508855D+00 Symmetry=eu - MO Center= -1.2D-08, -4.5D-08, -5.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.283157 3 Br d 0 374 -0.283157 6 Br d 0 - 148 0.253131 3 Br d -1 150 0.254190 3 Br d 1 - 373 -0.253131 6 Br d -1 375 -0.254190 6 Br d 1 - 225 0.232539 4 Br d 1 525 -0.232539 8 Br d 1 - 224 -0.189401 4 Br d 0 524 0.189401 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.508852D+00 Symmetry=eg - MO Center= 5.7D-08, 3.5D-08, 9.3D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.345585 4 Br d 1 525 0.345585 8 Br d 1 - 224 -0.281789 4 Br d 0 524 -0.281789 8 Br d 0 - 149 0.192187 3 Br d 0 374 0.192187 6 Br d 0 - 150 0.178097 3 Br d 1 375 0.178097 6 Br d 1 - 148 0.166398 3 Br d -1 373 0.166398 6 Br d -1 - - Vector 68 Occ=2.000000D+00 E=-2.508852D+00 Symmetry=eg - MO Center= -2.4D-09, -3.4D-08, 3.9D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.335924 5 Br d -1 448 0.335924 7 Br d -1 - 299 -0.273650 5 Br d 0 449 -0.273650 7 Br d 0 - 149 0.214423 3 Br d 0 374 0.214423 6 Br d 0 - 148 0.197419 3 Br d -1 373 0.197419 6 Br d -1 - 150 0.186933 3 Br d 1 375 0.186933 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.508711D+00 Symmetry=eu - MO Center= -1.0D-09, 2.1D-10, -1.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377233 5 Br d -2 447 -0.377233 7 Br d -2 - 222 0.299909 4 Br d -2 522 -0.299909 8 Br d -2 - 301 0.219633 5 Br d 2 451 -0.219633 7 Br d 2 - 226 -0.176865 4 Br d 2 526 0.176865 8 Br d 2 - 300 0.163035 5 Br d 1 450 -0.163035 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.508711D+00 Symmetry=eu - MO Center= -4.0D-10, -7.7D-10, -9.4D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.453030 3 Br d 2 376 -0.453030 6 Br d 2 - 222 -0.264276 4 Br d -2 522 0.264276 8 Br d -2 - 226 0.148315 4 Br d 2 526 -0.148315 8 Br d 2 - 297 0.132221 5 Br d -2 447 -0.132221 7 Br d -2 - 150 0.124418 3 Br d 1 375 -0.124418 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.508709D+00 Symmetry=eg - MO Center= 1.0D-09, -3.7D-10, 1.5D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.351426 5 Br d -2 447 0.351426 7 Br d -2 - 222 0.333115 4 Br d -2 522 0.333115 8 Br d -2 - 301 0.209221 5 Br d 2 451 0.209221 7 Br d 2 - 226 -0.199713 4 Br d 2 526 -0.199713 8 Br d 2 - 300 0.154714 5 Br d 1 450 0.154714 7 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.508709D+00 Symmetry=eg - MO Center= -2.5D-09, 3.1D-09, 6.5D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.460320 3 Br d 2 376 0.460320 6 Br d 2 - 222 -0.219793 4 Br d -2 522 -0.219793 8 Br d -2 - 297 0.189142 5 Br d -2 447 0.189142 7 Br d -2 - 150 0.125983 3 Br d 1 375 0.125983 6 Br d 1 - 148 -0.124559 3 Br d -1 373 -0.124559 6 Br d -1 - - Vector 73 Occ=2.000000D+00 E=-2.508680D+00 Symmetry=a2g - MO Center= 1.3D-10, 1.2D-10, -4.8D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326421 3 Br d 2 376 0.326421 6 Br d 2 - 222 0.282689 4 Br d -2 297 -0.282689 5 Br d -2 - 447 -0.282689 7 Br d -2 522 0.282689 8 Br d -2 - 226 -0.163211 4 Br d 2 301 -0.163211 5 Br d 2 - 451 -0.163211 7 Br d 2 526 -0.163211 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.508680D+00 Symmetry=a1u - MO Center= 2.7D-09, -2.4D-09, 4.8D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326420 3 Br d 2 376 -0.326420 6 Br d 2 - 222 0.282688 4 Br d -2 297 -0.282688 5 Br d -2 - 447 0.282688 7 Br d -2 522 -0.282688 8 Br d -2 - 226 -0.163210 4 Br d 2 301 -0.163210 5 Br d 2 - 451 0.163210 7 Br d 2 526 0.163210 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.497871D+00 Symmetry=a2u - MO Center= -2.9D-08, -8.1D-09, -2.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263077 3 Br d 0 224 0.263077 4 Br d 0 - 299 0.263077 5 Br d 0 374 -0.263077 6 Br d 0 - 449 -0.263077 7 Br d 0 524 -0.263077 8 Br d 0 - 147 -0.199473 3 Br d -2 372 0.199473 6 Br d -2 - 226 0.172749 4 Br d 2 301 -0.172749 5 Br d 2 - - Vector 76 Occ=2.000000D+00 E=-2.497870D+00 Symmetry=eg - MO Center= -9.5D-10, -4.8D-10, -1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.438300 4 Br d -1 523 0.438300 8 Br d -1 - 300 0.211523 5 Br d 1 450 0.211523 7 Br d 1 - 148 0.180011 3 Br d -1 373 0.180011 6 Br d -1 - 222 -0.151221 4 Br d -2 522 -0.151221 8 Br d -2 - 150 -0.141714 3 Br d 1 375 -0.141714 6 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.497870D+00 Symmetry=eg - MO Center= 1.3D-08, 1.0D-09, -1.5D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.383953 5 Br d 1 450 0.383953 7 Br d 1 - 150 0.288706 3 Br d 1 375 0.288706 6 Br d 1 - 148 -0.266514 3 Br d -1 373 -0.266514 6 Br d -1 - 151 -0.151041 3 Br d 2 376 -0.151041 6 Br d 2 - 297 -0.144366 5 Br d -2 447 -0.144366 7 Br d -2 - - Vector 78 Occ=2.000000D+00 E=-2.497869D+00 Symmetry=eu - MO Center= -1.5D-08, -1.8D-08, 4.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.413184 5 Br d 1 450 -0.413184 7 Br d 1 - 223 0.326587 4 Br d -1 523 -0.326587 8 Br d -1 - 297 -0.135441 5 Br d -2 447 0.135441 7 Br d -2 - 298 0.120433 5 Br d -1 448 -0.120433 7 Br d -1 - 225 0.107146 4 Br d 1 525 -0.107146 8 Br d 1 - - Vector 79 Occ=2.000000D+00 E=-2.497869D+00 Symmetry=eu - MO Center= -7.5D-09, 4.5D-09, 1.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.319677 3 Br d -1 373 -0.319677 6 Br d -1 - 150 -0.311856 3 Br d 1 375 0.311856 6 Br d 1 - 223 0.294161 4 Br d -1 523 -0.294161 8 Br d -1 - 151 0.171922 3 Br d 2 376 -0.171922 6 Br d 2 - 300 -0.149896 5 Br d 1 450 0.149896 7 Br d 1 - - Vector 80 Occ=2.000000D+00 E=-2.497866D+00 Symmetry=a1g - MO Center= 9.6D-10, -9.6D-10, 2.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263081 3 Br d 0 224 0.263081 4 Br d 0 - 299 0.263081 5 Br d 0 374 0.263081 6 Br d 0 - 449 0.263081 7 Br d 0 524 0.263081 8 Br d 0 - 147 -0.199420 3 Br d -2 372 -0.199420 6 Br d -2 - 226 0.172703 4 Br d 2 301 -0.172703 5 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.497864D+00 Symmetry=eg - MO Center= 1.7D-08, -8.4D-09, -5.9D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.342328 3 Br d 0 374 0.342328 6 Br d 0 - 224 -0.281684 4 Br d 0 524 -0.281684 8 Br d 0 - 147 -0.259469 3 Br d -2 372 -0.259469 6 Br d -2 - 226 -0.174104 4 Br d 2 526 -0.174104 8 Br d 2 - 148 -0.128833 3 Br d -1 373 -0.128833 6 Br d -1 - - Vector 82 Occ=2.000000D+00 E=-2.497864D+00 Symmetry=eg - MO Center= -2.5D-08, 3.5D-08, -3.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.360273 5 Br d 0 449 0.360273 7 Br d 0 - 301 -0.239300 5 Br d 2 451 -0.239300 7 Br d 2 - 224 -0.232656 4 Br d 0 524 -0.232656 8 Br d 0 - 226 -0.165787 4 Br d 2 526 -0.165787 8 Br d 2 - 298 0.157975 5 Br d -1 448 0.157975 7 Br d -1 - - Vector 83 Occ=2.000000D+00 E=-2.497863D+00 Symmetry=a1u - MO Center= 3.1D-09, -1.2D-09, -1.2D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315495 4 Br d -1 300 -0.315495 5 Br d 1 - 450 0.315495 7 Br d 1 523 -0.315495 8 Br d -1 - 148 -0.230959 3 Br d -1 150 0.230959 3 Br d 1 - 373 0.230959 6 Br d -1 375 -0.230959 6 Br d 1 - 151 -0.126007 3 Br d 2 376 0.126007 6 Br d 2 - - Vector 84 Occ=2.000000D+00 E=-2.497862D+00 Symmetry=a2g - MO Center= 7.7D-09, 1.1D-08, 1.2D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315519 4 Br d -1 300 -0.315519 5 Br d 1 - 450 -0.315519 7 Br d 1 523 0.315519 8 Br d -1 - 148 -0.230976 3 Br d -1 150 0.230976 3 Br d 1 - 373 -0.230976 6 Br d -1 375 0.230976 6 Br d 1 - 151 -0.126012 3 Br d 2 376 -0.126012 6 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.497861D+00 Symmetry=eu - MO Center= 7.5D-09, -2.5D-08, 4.3D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.346458 5 Br d 0 449 -0.346458 7 Br d 0 - 224 -0.276337 4 Br d 0 524 0.276337 8 Br d 0 - 301 -0.232482 5 Br d 2 451 0.232482 7 Br d 2 - 226 -0.191611 4 Br d 2 526 0.191611 8 Br d 2 - 298 0.155079 5 Br d -1 448 -0.155079 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.497861D+00 Symmetry=eu - MO Center= 2.7D-08, 1.1D-08, -6.4D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.359571 3 Br d 0 374 -0.359571 6 Br d 0 - 147 -0.272548 3 Br d -2 372 0.272548 6 Br d -2 - 224 -0.240512 4 Br d 0 524 0.240512 8 Br d 0 - 226 -0.146143 4 Br d 2 526 0.146143 8 Br d 2 - 148 -0.123578 3 Br d -1 373 0.123578 6 Br d -1 - - Vector 87 Occ=2.000000D+00 E=-8.675899D-01 Symmetry=a1g - MO Center= -2.5D-15, 6.9D-15, -5.8D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.232989 1 C s 63 0.232989 2 C s - 124 0.168023 3 Br s 199 0.168023 4 Br s - 274 0.168023 5 Br s 349 0.168023 6 Br s - 424 0.168023 7 Br s 499 0.168023 8 Br s - 5 0.140793 1 C s 62 0.140793 2 C s - - Vector 88 Occ=2.000000D+00 E=-7.988099D-01 Symmetry=a2u - MO Center= 1.7D-15, 1.7D-15, 6.1D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.229844 3 Br s 199 0.229844 4 Br s - 274 0.229844 5 Br s 349 -0.229844 6 Br s - 424 -0.229844 7 Br s 499 -0.229844 8 Br s - 6 0.178295 1 C s 63 -0.178295 2 C s - 122 -0.145705 3 Br s 197 -0.145705 4 Br s - - Vector 89 Occ=2.000000D+00 E=-7.490236D-01 Symmetry=eu - MO Center= -2.1D-15, -3.9D-15, 1.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.357149 5 Br s 424 -0.357149 7 Br s - 199 -0.284864 4 Br s 499 0.284864 8 Br s - 272 -0.227084 5 Br s 422 0.227084 7 Br s - 197 0.181123 4 Br s 497 -0.181123 8 Br s - 271 -0.179774 5 Br s 421 0.179774 7 Br s - - Vector 90 Occ=2.000000D+00 E=-7.490236D-01 Symmetry=eu - MO Center= 6.9D-14, -8.4D-14, -1.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.370667 3 Br s 349 -0.370667 6 Br s - 199 -0.247934 4 Br s 499 0.247934 8 Br s - 122 -0.235679 3 Br s 347 0.235679 6 Br s - 121 -0.186578 3 Br s 346 0.186578 6 Br s - 123 0.163662 3 Br s 348 -0.163662 6 Br s - - Vector 91 Occ=2.000000D+00 E=-7.315523D-01 Symmetry=eg - MO Center= -3.9D-14, 7.9D-14, 1.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.395025 3 Br s 349 0.395025 6 Br s - 122 -0.249653 3 Br s 347 -0.249653 6 Br s - 199 -0.245865 4 Br s 499 -0.245865 8 Br s - 121 -0.197241 3 Br s 346 -0.197241 6 Br s - 123 0.174566 3 Br s 348 0.174566 6 Br s - - Vector 92 Occ=2.000000D+00 E=-7.315523D-01 Symmetry=eg - MO Center= -1.6D-14, -8.8D-15, -1.6D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.370018 5 Br s 424 0.370018 7 Br s - 199 -0.314186 4 Br s 499 -0.314186 8 Br s - 272 -0.233848 5 Br s 422 -0.233848 7 Br s - 197 0.198563 4 Br s 497 0.198563 8 Br s - 271 -0.184755 5 Br s 421 -0.184755 7 Br s - - Vector 93 Occ=2.000000D+00 E=-6.480990D-01 Symmetry=a1g - MO Center= -1.2D-14, 7.9D-15, 1.7D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.220636 1 C s 63 0.220636 2 C s - 124 -0.212952 3 Br s 199 -0.212952 4 Br s - 274 -0.212952 5 Br s 349 -0.212952 6 Br s - 424 -0.212952 7 Br s 499 -0.212952 8 Br s - 122 0.135414 3 Br s 197 0.135414 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.336339D-01 Symmetry=a2u - MO Center= -2.1D-17, 2.8D-17, -4.4D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.294376 1 C s 63 -0.294376 2 C s - 124 -0.169983 3 Br s 199 -0.169983 4 Br s - 274 -0.169983 5 Br s 349 0.169983 6 Br s - 424 0.169983 7 Br s 499 0.169983 8 Br s - 5 0.137677 1 C s 62 -0.137677 2 C s - - Vector 95 Occ=2.000000D+00 E=-4.491258D-01 Symmetry=a1g - MO Center= -6.7D-13, -4.7D-13, -2.4D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.180051 1 C pz 70 -0.180051 2 C pz - 10 0.172170 1 C pz 67 -0.172170 2 C pz - 16 0.124336 1 C pz 73 -0.124336 2 C pz - 216 -0.101123 4 Br px 292 0.101123 5 Br py - 442 -0.101123 7 Br py 516 0.101123 8 Br px - - Vector 96 Occ=2.000000D+00 E=-4.483567D-01 Symmetry=eu - MO Center= 4.3D-13, 6.3D-13, 3.2D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 292 -0.143306 5 Br py 442 -0.143306 7 Br py - 274 0.135564 5 Br s 424 -0.135564 7 Br s - 12 0.126955 1 C py 69 0.126955 2 C py - 289 -0.124823 5 Br py 439 -0.124823 7 Br py - 216 -0.120692 4 Br px 516 -0.120692 8 Br px - - Vector 97 Occ=2.000000D+00 E=-4.483567D-01 Symmetry=eu - MO Center= 2.4D-13, -1.6D-13, -1.1D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.140695 3 Br s 349 -0.140695 6 Br s - 11 0.126955 1 C px 68 0.126955 2 C px - 8 0.119029 1 C px 65 0.119029 2 C px - 142 0.113317 3 Br py 367 0.113317 6 Br py - 139 0.098554 3 Br py 364 0.098554 6 Br py - - Vector 98 Occ=2.000000D+00 E=-3.890502D-01 Symmetry=eg - MO Center= 4.0D-15, -2.5D-15, -7.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 292 0.178395 5 Br py 442 -0.178395 7 Br py - 289 0.166095 5 Br py 439 -0.166095 7 Br py - 141 -0.140747 3 Br px 366 0.140747 6 Br px - 12 -0.133574 1 C py 69 0.133574 2 C py - 9 -0.126647 1 C py 66 0.126647 2 C py - - Vector 99 Occ=2.000000D+00 E=-3.890502D-01 Symmetry=eg - MO Center= 1.3D-14, 1.3D-14, -1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 216 -0.157725 4 Br px 516 0.157725 8 Br px - 142 0.152353 3 Br py 367 -0.152353 6 Br py - 213 -0.147552 4 Br px 513 0.147552 8 Br px - 139 0.137536 3 Br py 364 -0.137536 6 Br py - 11 0.133574 1 C px 68 -0.133574 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.153939D-01 Symmetry=eg - MO Center= -3.3D-13, -9.2D-13, -6.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 -0.172278 5 Br pz 443 0.172278 7 Br pz - 217 0.170368 4 Br py 517 -0.170368 8 Br py - 142 0.150987 3 Br py 367 -0.150987 6 Br py - 290 -0.142591 5 Br pz 440 0.142591 7 Br pz - 214 0.140892 4 Br py 514 -0.140892 8 Br py - - Vector 101 Occ=2.000000D+00 E=-3.153939D-01 Symmetry=eg - MO Center= -7.2D-16, -3.9D-16, 3.9D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.194409 5 Br px 441 -0.194409 7 Br px - 288 0.159039 5 Br px 438 -0.159039 7 Br px - 143 -0.157617 3 Br pz 368 0.157617 6 Br pz - 218 0.140777 4 Br pz 518 -0.140777 8 Br pz - 140 -0.130457 3 Br pz 365 0.130457 6 Br pz - - Vector 102 Occ=2.000000D+00 E=-2.993632D-01 Symmetry=a1g - MO Center= -6.9D-14, 2.4D-14, 3.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.185092 3 Br pz 218 0.185092 4 Br pz - 293 0.185092 5 Br pz 368 -0.185092 6 Br pz - 443 -0.185092 7 Br pz 518 -0.185092 8 Br pz - 140 0.154506 3 Br pz 215 0.154506 4 Br pz - 290 0.154506 5 Br pz 365 -0.154506 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-2.923088D-01 Symmetry=a2u - MO Center= 3.6D-13, 9.5D-13, -3.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.188568 3 Br pz 218 0.188568 4 Br pz - 293 0.188568 5 Br pz 368 0.188568 6 Br pz - 443 0.188568 7 Br pz 518 0.188568 8 Br pz - 140 0.160997 3 Br pz 215 0.160997 4 Br pz - 290 0.160997 5 Br pz 365 0.160997 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-2.910816D-01 Symmetry=eu - MO Center= 6.7D-15, -4.3D-14, 7.2D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.230322 5 Br pz 443 0.230322 7 Br pz - 290 0.192393 5 Br pz 440 0.192393 7 Br pz - 218 -0.182397 4 Br pz 518 -0.182397 8 Br pz - 215 -0.152361 4 Br pz 515 -0.152361 8 Br pz - 292 0.134375 5 Br py 442 0.134375 7 Br py - - Vector 105 Occ=2.000000D+00 E=-2.910816D-01 Symmetry=eu - MO Center= 5.4D-14, -1.7D-14, 2.9D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.238283 3 Br pz 368 0.238283 6 Br pz - 140 0.199044 3 Br pz 365 0.199044 6 Br pz - 218 -0.160645 4 Br pz 518 -0.160645 8 Br pz - 215 -0.134191 4 Br pz 515 -0.134191 8 Br pz - 142 -0.105889 3 Br py 367 -0.105889 6 Br py - - Vector 106 Occ=2.000000D+00 E=-2.882580D-01 Symmetry=eu - MO Center= 6.1D-15, 6.9D-15, -3.4D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.196886 3 Br py 367 0.196886 6 Br py - 217 0.187497 4 Br py 517 0.187497 8 Br py - 141 0.168708 3 Br px 366 0.168708 6 Br px - 139 0.167408 3 Br py 364 0.167408 6 Br py - 214 0.159256 4 Br py 514 0.159256 8 Br py - - Vector 107 Occ=2.000000D+00 E=-2.882580D-01 Symmetry=eu - MO Center= -2.8D-14, -1.4D-14, -5.2D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.232132 5 Br px 441 0.232132 7 Br px - 288 0.198011 5 Br px 438 0.198011 7 Br px - 217 -0.174128 4 Br py 517 -0.174128 8 Br py - 214 -0.148812 4 Br py 514 -0.148812 8 Br py - 216 0.117003 4 Br px 516 0.117003 8 Br px - - Vector 108 Occ=2.000000D+00 E=-2.700647D-01 Symmetry=a1u - MO Center= 1.0D-14, 2.8D-15, 5.6D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.203032 4 Br py 291 0.203032 5 Br px - 441 0.203032 7 Br px 517 0.203032 8 Br py - 214 0.170071 4 Br py 288 0.170071 5 Br px - 438 0.170071 7 Br px 514 0.170071 8 Br py - 141 -0.148630 3 Br px 142 -0.148630 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.539613D-01 Symmetry=eg - MO Center= -1.5D-14, 3.1D-14, -4.5D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.216578 5 Br pz 443 -0.216578 7 Br pz - 290 0.183285 5 Br pz 440 -0.183285 7 Br pz - 218 -0.177720 4 Br pz 518 0.177720 8 Br pz - 215 -0.150400 4 Br pz 515 0.150400 8 Br pz - 142 0.117823 3 Br py 367 -0.117823 6 Br py - - Vector 110 Occ=2.000000D+00 E=-2.539613D-01 Symmetry=eg - MO Center= 3.5D-14, -9.9D-15, -3.0D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.227648 3 Br pz 368 -0.227648 6 Br pz - 140 0.192653 3 Br pz 365 -0.192653 6 Br pz - 218 -0.147477 4 Br pz 518 0.147477 8 Br pz - 215 -0.124806 4 Br pz 515 0.124806 8 Br pz - 291 0.119725 5 Br px 441 -0.119725 7 Br px - - Vector 111 Occ=2.000000D+00 E=-2.499633D-01 Symmetry=a2g - MO Center= -7.2D-15, 6.3D-15, 0.0D+00, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.208864 4 Br py 291 0.208864 5 Br px - 441 -0.208864 7 Br px 517 -0.208864 8 Br py - 214 0.180241 4 Br py 288 0.180241 5 Br px - 438 -0.180241 7 Br px 514 -0.180241 8 Br py - 141 -0.152899 3 Br px 142 -0.152899 3 Br py - - Vector 112 Occ=0.000000D+00 E=-1.128139D-01 Symmetry=a1g - MO Center= 6.9D-14, 1.1D-13, 1.0D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.793078 1 C s 64 0.793078 2 C s - 6 0.306332 1 C s 63 0.306332 2 C s - 125 -0.269651 3 Br s 200 -0.269651 4 Br s - 275 -0.269651 5 Br s 350 -0.269651 6 Br s - 425 -0.269651 7 Br s 500 -0.269651 8 Br s - - Vector 113 Occ=0.000000D+00 E=-1.111170D-01 Symmetry=a2u - MO Center= 3.9D-16, 1.6D-14, -1.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.930430 1 C s 64 -0.930430 2 C s - 6 0.379409 1 C s 63 -0.379409 2 C s - 125 -0.255404 3 Br s 200 -0.255404 4 Br s - 275 -0.255404 5 Br s 350 0.255404 6 Br s - 425 0.255404 7 Br s 500 0.255404 8 Br s - - Vector 114 Occ=0.000000D+00 E=-9.558651D-02 Symmetry=eu - MO Center= -6.4D-14, -9.0D-14, -2.9D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.426486 5 Br s 425 -0.426486 7 Br s - 200 -0.338946 4 Br s 500 0.338946 8 Br s - 15 0.319096 1 C py 72 0.319096 2 C py - 292 0.290925 5 Br py 442 0.290925 7 Br py - 295 0.256076 5 Br py 445 0.256076 7 Br py - - Vector 115 Occ=0.000000D+00 E=-9.558651D-02 Symmetry=eu - MO Center= -1.2D-14, 3.3D-14, 2.6D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.441922 3 Br s 350 -0.441922 6 Br s - 14 0.319096 1 C px 71 0.319096 2 C px - 200 -0.296772 4 Br s 500 0.296772 8 Br s - 17 0.232947 1 C px 74 0.232947 2 C px - 142 -0.222942 3 Br py 367 -0.222942 6 Br py - - Vector 116 Occ=0.000000D+00 E=-3.380004D-02 Symmetry=eg - MO Center= -2.0D-14, -2.7D-14, -4.6D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -0.864263 4 Br s 500 -0.864263 8 Br s - 17 0.833770 1 C px 74 -0.833770 2 C px - 14 0.608943 1 C px 71 -0.608943 2 C px - 125 0.460252 3 Br s 350 0.460252 6 Br s - 219 0.414816 4 Br px 519 -0.414816 8 Br px - - Vector 117 Occ=0.000000D+00 E=-3.380004D-02 Symmetry=eg - MO Center= -6.7D-14, -2.4D-14, 4.8D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.833770 1 C py 75 -0.833770 2 C py - 275 0.764709 5 Br s 425 0.764709 7 Br s - 125 -0.732238 3 Br s 350 -0.732238 6 Br s - 15 0.608943 1 C py 72 -0.608943 2 C py - 295 0.345165 5 Br py 445 -0.345165 7 Br py - - Vector 118 Occ=0.000000D+00 E= 4.818829D-02 Symmetry=a2u - MO Center= -3.8D-15, -3.7D-15, -5.8D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.845279 1 C s 64 -3.845279 2 C s - 19 -2.148416 1 C pz 76 -2.148416 2 C pz - 16 -2.137522 1 C pz 73 -2.137522 2 C pz - 125 0.542842 3 Br s 200 0.542842 4 Br s - 275 0.542842 5 Br s 350 -0.542842 6 Br s - - Vector 119 Occ=0.000000D+00 E= 6.943158D-02 Symmetry=a1g - MO Center= 1.7D-16, 3.9D-16, -4.1D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.977382 1 C pz 76 -1.977382 2 C pz - 7 1.082789 1 C s 64 1.082789 2 C s - 124 -0.512156 3 Br s 199 -0.512156 4 Br s - 274 -0.512156 5 Br s 349 -0.512156 6 Br s - 424 -0.512156 7 Br s 499 -0.512156 8 Br s - - Vector 120 Occ=0.000000D+00 E= 8.475841D-02 Symmetry=eu - MO Center= 1.2D-14, 3.6D-14, -2.7D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.684849 5 Br s 425 -2.684849 7 Br s - 200 -2.102151 4 Br s 500 2.102151 8 Br s - 18 1.350185 1 C py 75 1.350185 2 C py - 15 1.158303 1 C py 72 1.158303 2 C py - 295 1.156668 5 Br py 445 1.156668 7 Br py - - Vector 121 Occ=0.000000D+00 E= 8.475841D-02 Symmetry=eu - MO Center= -2.7D-12, -1.1D-12, -1.5D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.763776 3 Br s 350 -2.763776 6 Br s - 200 -1.886519 4 Br s 500 1.886519 8 Br s - 17 1.350185 1 C px 74 1.350185 2 C px - 14 1.158303 1 C px 71 1.158303 2 C px - 144 0.906127 3 Br px 369 0.906127 6 Br px - - Vector 122 Occ=0.000000D+00 E= 8.759320D-02 Symmetry=a2u - MO Center= -4.1D-13, 1.1D-13, -1.2D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.442985 1 C pz 76 -1.442985 2 C pz - 16 -1.432764 1 C pz 73 -1.432764 2 C pz - 7 1.370803 1 C s 64 -1.370803 2 C s - 125 0.842891 3 Br s 200 0.842891 4 Br s - 275 0.842891 5 Br s 350 -0.842891 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.144503D-01 Symmetry=eg - MO Center= 3.2D-13, 1.2D-12, 1.6D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.892491 1 C px 74 -2.892491 2 C px - 200 -1.783016 4 Br s 500 -1.783016 8 Br s - 125 1.674381 3 Br s 350 1.674381 6 Br s - 219 0.968627 4 Br px 519 -0.968627 8 Br px - 145 -0.829654 3 Br py 370 0.829654 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.144503D-01 Symmetry=eg - MO Center= 1.8D-12, 1.5D-12, -1.3D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.892491 1 C py 75 -2.892491 2 C py - 275 1.996129 5 Br s 425 1.996129 7 Br s - 295 1.125439 5 Br py 445 -1.125439 7 Br py - 125 -1.092145 3 Br s 350 -1.092145 6 Br s - 200 -0.903984 4 Br s 500 -0.903984 8 Br s - - Vector 125 Occ=0.000000D+00 E= 1.255707D-01 Symmetry=eg - MO Center= 3.4D-13, 1.1D-13, 2.7D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.795987 1 C py 75 -3.795987 2 C py - 275 1.226817 5 Br s 425 1.226817 7 Br s - 220 -0.818347 4 Br py 520 0.818347 8 Br py - 125 -0.784114 3 Br s 350 -0.784114 6 Br s - 296 0.514866 5 Br pz 446 -0.514866 7 Br pz - - Vector 126 Occ=0.000000D+00 E= 1.255707D-01 Symmetry=eg - MO Center= 4.5D-14, -8.1D-14, 1.4D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.795987 1 C px 74 -3.795987 2 C px - 200 -1.161012 4 Br s 500 -1.161012 8 Br s - 125 0.963898 3 Br s 350 0.963898 6 Br s - 294 -0.864578 5 Br px 444 0.864578 7 Br px - 221 -0.487249 4 Br pz 521 0.487249 8 Br pz - - Vector 127 Occ=0.000000D+00 E= 1.377673D-01 Symmetry=a1g - MO Center= 1.1D-13, -7.5D-14, 8.1D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.532221 1 C pz 76 -1.532221 2 C pz - 146 -0.748374 3 Br pz 221 -0.748374 4 Br pz - 296 -0.748374 5 Br pz 371 0.748374 6 Br pz - 446 0.748374 7 Br pz 521 0.748374 8 Br pz - 7 -0.519665 1 C s 64 -0.519665 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.478183D-01 Symmetry=eu - MO Center= 7.9D-14, 5.3D-15, -5.8D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.152064 1 C px 74 2.152064 2 C px - 125 1.717080 3 Br s 350 -1.717080 6 Br s - 18 -1.471373 1 C py 75 -1.471373 2 C py - 200 -1.137891 4 Br s 500 1.137891 8 Br s - 294 -0.848713 5 Br px 444 -0.848713 7 Br px - - Vector 129 Occ=0.000000D+00 E= 1.478183D-01 Symmetry=eu - MO Center= 9.8D-15, -1.1D-13, 2.1D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.152064 1 C py 75 2.152064 2 C py - 275 1.648318 5 Br s 425 -1.648318 7 Br s - 17 1.471373 1 C px 74 1.471373 2 C px - 200 -1.325751 4 Br s 500 1.325751 8 Br s - 145 -0.652252 3 Br py 370 -0.652252 6 Br py - - Vector 130 Occ=0.000000D+00 E= 1.605441D-01 Symmetry=a2u - MO Center= -1.4D-13, -6.5D-13, -1.0D-15, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.408452 1 C s 64 -8.408452 2 C s - 16 -5.718312 1 C pz 73 -5.718312 2 C pz - 32 1.776575 1 C d 0 89 -1.776575 2 C d 0 - 19 -1.506713 1 C pz 76 -1.506713 2 C pz - 6 0.746029 1 C s 63 -0.746029 2 C s - - Vector 131 Occ=0.000000D+00 E= 1.608986D-01 Symmetry=a1g - MO Center= 3.6D-13, -2.4D-13, 7.4D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.032778 1 C s 64 2.032778 2 C s - 125 -0.730749 3 Br s 200 -0.730749 4 Br s - 275 -0.730749 5 Br s 350 -0.730749 6 Br s - 425 -0.730749 7 Br s 500 -0.730749 8 Br s - 219 0.584740 4 Br px 295 -0.584740 5 Br py - - Vector 132 Occ=0.000000D+00 E= 1.713291D-01 Symmetry=eu - MO Center= -4.1D-14, 2.0D-13, 6.4D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.533433 5 Br pz 446 0.533433 7 Br pz - 221 -0.509544 4 Br pz 521 -0.509544 8 Br pz - 144 -0.481968 3 Br px 369 -0.481968 6 Br px - 293 -0.477744 5 Br pz 443 -0.477744 7 Br pz - 145 -0.457267 3 Br py 218 0.456349 4 Br pz - - Vector 133 Occ=0.000000D+00 E= 1.713291D-01 Symmetry=eu - MO Center= -4.7D-13, -2.9D-13, 2.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 -0.621348 5 Br px 444 -0.621348 7 Br px - 146 0.602163 3 Br pz 220 0.603727 4 Br py - 371 0.602163 6 Br pz 520 0.603727 8 Br py - 143 -0.539299 3 Br pz 368 -0.539299 6 Br pz - 17 0.453179 1 C px 74 0.453179 2 C px - - Vector 134 Occ=0.000000D+00 E= 1.771404D-01 Symmetry=eg - MO Center= -4.6D-13, -1.8D-13, -8.8D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.576758 1 C px 74 -1.576758 2 C px - 18 1.038185 1 C py 75 -1.038185 2 C py - 14 -0.501832 1 C px 71 0.501832 2 C px - 142 -0.373455 3 Br py 367 0.373455 6 Br py - 141 -0.351705 3 Br px 366 0.351705 6 Br px - - Vector 135 Occ=0.000000D+00 E= 1.771404D-01 Symmetry=eg - MO Center= -1.5D-12, 6.2D-13, -1.3D-12, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.576758 1 C py 75 -1.576758 2 C py - 17 -1.038185 1 C px 74 1.038185 2 C px - 15 -0.501832 1 C py 72 0.501832 2 C py - 217 -0.486158 4 Br py 517 0.486158 8 Br py - 291 0.391042 5 Br px 441 -0.391042 7 Br px - - Vector 136 Occ=0.000000D+00 E= 1.823164D-01 Symmetry=a1u - MO Center= -1.1D-13, -1.6D-13, -2.8D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.757522 4 Br py 294 0.757522 5 Br px - 444 0.757522 7 Br px 520 0.757522 8 Br py - 144 -0.554544 3 Br px 145 -0.554544 3 Br py - 369 -0.554544 6 Br px 370 -0.554544 6 Br py - 217 -0.473988 4 Br py 291 -0.473988 5 Br px - - Vector 137 Occ=0.000000D+00 E= 1.847814D-01 Symmetry=a2u - MO Center= 4.5D-13, -1.4D-12, 2.3D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.598312 1 C s 64 -4.598312 2 C s - 125 -1.628024 3 Br s 200 -1.628024 4 Br s - 275 -1.628024 5 Br s 350 1.628024 6 Br s - 425 1.628024 7 Br s 500 1.628024 8 Br s - 219 1.000348 4 Br px 295 -1.000348 5 Br py - - Vector 138 Occ=0.000000D+00 E= 1.860614D-01 Symmetry=eu - MO Center= -9.4D-13, -5.8D-13, 1.2D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.419068 5 Br s 425 -2.419068 7 Br s - 200 -1.578056 4 Br s 500 1.578056 8 Br s - 18 1.307843 1 C py 75 1.307843 2 C py - 15 0.974089 1 C py 72 0.974089 2 C py - 125 -0.841013 3 Br s 350 0.841013 6 Br s - - Vector 139 Occ=0.000000D+00 E= 1.860614D-01 Symmetry=eu - MO Center= -1.6D-12, 3.1D-13, -1.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.307740 3 Br s 350 -2.307740 6 Br s - 200 -1.882208 4 Br s 500 1.882208 8 Br s - 17 1.307843 1 C px 74 1.307843 2 C px - 14 0.974089 1 C px 71 0.974089 2 C px - 146 -0.783834 3 Br pz 371 -0.783834 6 Br pz - - Vector 140 Occ=0.000000D+00 E= 2.016989D-01 Symmetry=eg - MO Center= 1.2D-12, 7.2D-13, 2.5D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.873893 3 Br s 350 2.873893 6 Br s - 200 -2.207659 4 Br s 500 -2.207659 8 Br s - 14 1.835793 1 C px 71 -1.835793 2 C px - 17 1.370398 1 C px 74 -1.370398 2 C px - 15 -0.967663 1 C py 72 0.967663 2 C py - - Vector 141 Occ=0.000000D+00 E= 2.016989D-01 Symmetry=eg - MO Center= 4.1D-13, 7.0D-13, -3.7D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.933836 5 Br s 425 2.933836 7 Br s - 200 -2.043894 4 Br s 500 -2.043894 8 Br s - 15 1.835793 1 C py 72 -1.835793 2 C py - 18 1.370398 1 C py 75 -1.370398 2 C py - 292 0.977912 5 Br py 442 -0.977912 7 Br py - - Vector 142 Occ=0.000000D+00 E= 2.078357D-01 Symmetry=eu - MO Center= -1.7D-11, 2.2D-12, 1.0D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.890235 1 C px 71 0.890235 2 C px - 200 -0.749045 4 Br s 500 0.749045 8 Br s - 125 0.654137 3 Br s 350 -0.654137 6 Br s - 219 0.368397 4 Br px 519 0.368397 8 Br px - 145 -0.325997 3 Br py 370 -0.325997 6 Br py - - Vector 143 Occ=0.000000D+00 E= 2.078357D-01 Symmetry=eu - MO Center= 3.7D-13, 4.7D-12, 2.5D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.890235 1 C py 72 0.890235 2 C py - 275 0.810127 5 Br s 425 -0.810127 7 Br s - 125 -0.487257 3 Br s 350 0.487257 6 Br s - 295 0.413402 5 Br py 445 0.413402 7 Br py - 200 -0.322871 4 Br s 500 0.322871 8 Br s - - Vector 144 Occ=0.000000D+00 E= 2.083150D-01 Symmetry=a1g - MO Center= 1.8D-11, -8.2D-12, -2.0D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.884515 1 C s 64 5.884515 2 C s - 125 -2.391604 3 Br s 200 -2.391604 4 Br s - 275 -2.391604 5 Br s 350 -2.391604 6 Br s - 425 -2.391604 7 Br s 500 -2.391604 8 Br s - 19 1.669216 1 C pz 76 -1.669216 2 C pz - - Vector 145 Occ=0.000000D+00 E= 2.154151D-01 Symmetry=eg - MO Center= 2.1D-13, -9.7D-14, 2.3D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 221 0.960577 4 Br pz 521 -0.960577 8 Br pz - 219 -0.783312 4 Br px 519 0.783312 8 Br px - 144 -0.723698 3 Br px 369 0.723698 6 Br px - 294 -0.671834 5 Br px 444 0.671834 7 Br px - 146 -0.667782 3 Br pz 371 0.667782 6 Br pz - - Vector 146 Occ=0.000000D+00 E= 2.154151D-01 Symmetry=eg - MO Center= 1.9D-13, 1.2D-14, -6.4D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.940134 5 Br pz 446 -0.940134 7 Br pz - 295 0.780729 5 Br py 445 -0.780729 7 Br py - 145 0.728865 3 Br py 370 -0.728865 6 Br py - 146 -0.723635 3 Br pz 371 0.723635 6 Br pz - 220 0.669251 4 Br py 520 -0.669251 8 Br py - - Vector 147 Occ=0.000000D+00 E= 2.179018D-01 Symmetry=a2g - MO Center= 1.2D-13, 2.8D-13, 6.9D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.992824 4 Br py 294 0.992824 5 Br px - 444 -0.992824 7 Br px 520 -0.992824 8 Br py - 144 -0.726798 3 Br px 145 -0.726798 3 Br py - 369 0.726798 6 Br px 370 0.726798 6 Br py - 217 -0.484911 4 Br py 291 -0.484911 5 Br px - - Vector 148 Occ=0.000000D+00 E= 2.428925D-01 Symmetry=a2u - MO Center= 1.4D-13, 5.4D-15, -2.2D-14, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.184272 1 C s 64 -5.184272 2 C s - 19 -4.252445 1 C pz 76 -4.252445 2 C pz - 146 0.990317 3 Br pz 221 0.990317 4 Br pz - 296 0.990317 5 Br pz 371 0.990317 6 Br pz - 446 0.990317 7 Br pz 521 0.990317 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.522279D-01 Symmetry=a1u - MO Center= -1.9D-13, -5.8D-14, -1.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.362361 4 Br d -1 315 -0.362361 5 Br d 1 - 465 0.362361 7 Br d 1 538 -0.362361 8 Br d -1 - 163 -0.265266 3 Br d -1 165 0.265266 3 Br d 1 - 388 0.265266 6 Br d -1 390 -0.265266 6 Br d 1 - 240 0.097094 4 Br d 1 313 -0.097094 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 2.924727D-01 Symmetry=a1g - MO Center= -5.0D-13, -1.6D-13, -1.6D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.009288 1 C s 64 1.009288 2 C s - 19 0.577965 1 C pz 76 -0.577965 2 C pz - 125 -0.406109 3 Br s 200 -0.406109 4 Br s - 275 -0.406109 5 Br s 350 -0.406109 6 Br s - 425 -0.406109 7 Br s 500 -0.406109 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.215684D-01 Symmetry=eg - MO Center= -4.4D-12, -2.5D-12, -7.8D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.101365 1 C px 74 -3.101365 2 C px - 200 -1.747330 4 Br s 500 -1.747330 8 Br s - 125 1.096957 3 Br s 350 1.096957 6 Br s - 275 0.650373 5 Br s 425 0.650373 7 Br s - 294 -0.490403 5 Br px 444 0.490403 7 Br px - - Vector 152 Occ=0.000000D+00 E= 3.215684D-01 Symmetry=eg - MO Center= 1.1D-13, 4.5D-14, 5.6D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.101365 1 C py 75 -3.101365 2 C py - 275 1.642150 5 Br s 425 1.642150 7 Br s - 125 -1.384315 3 Br s 350 -1.384315 6 Br s - 220 -0.533624 4 Br py 520 0.533624 8 Br py - 292 0.457357 5 Br py 442 -0.457357 7 Br py - - Vector 153 Occ=0.000000D+00 E= 3.303584D-01 Symmetry=eu - MO Center= 3.2D-12, -7.3D-13, 3.3D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.389646 5 Br s 425 -0.389646 7 Br s - 316 -0.375966 5 Br d 2 466 0.375966 7 Br d 2 - 200 -0.313807 4 Br s 500 0.313807 8 Br s - 241 -0.300686 4 Br d 2 541 0.300686 8 Br d 2 - 15 0.289619 1 C py 72 0.289619 2 C py - - Vector 154 Occ=0.000000D+00 E= 3.303584D-01 Symmetry=eu - MO Center= 1.3D-12, 3.4D-12, 4.3D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 162 0.454704 3 Br d -2 387 -0.454704 6 Br d -2 - 125 -0.406139 3 Br s 350 0.406139 6 Br s - 14 -0.289619 1 C px 71 -0.289619 2 C px - 200 0.268748 4 Br s 500 -0.268748 8 Br s - 164 -0.266255 3 Br d 0 389 0.266255 6 Br d 0 - - Vector 155 Occ=0.000000D+00 E= 3.961913D-01 Symmetry=a2g - MO Center= -9.3D-13, -3.4D-13, 1.4D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.354554 4 Br d -1 315 -0.354554 5 Br d 1 - 465 -0.354554 7 Br d 1 538 0.354554 8 Br d -1 - 163 -0.259551 3 Br d -1 165 0.259551 3 Br d 1 - 388 -0.259551 6 Br d -1 390 0.259551 6 Br d 1 - 166 -0.183424 3 Br d 2 391 -0.183424 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.126732D-01 Symmetry=eg - MO Center= 3.0D-15, -4.3D-14, -1.7D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.059973 4 Br s 500 -2.059973 8 Br s - 125 1.986493 3 Br s 350 1.986493 6 Br s - 199 1.054227 4 Br s 499 1.054227 8 Br s - 14 1.042017 1 C px 71 -1.042017 2 C px - 124 -1.016623 3 Br s 349 -1.016623 6 Br s - - Vector 157 Occ=0.000000D+00 E= 4.126732D-01 Symmetry=eg - MO Center= -2.3D-13, 8.8D-13, 2.3D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.336229 5 Br s 425 2.336229 7 Br s - 125 -1.231750 3 Br s 350 -1.231750 6 Br s - 274 -1.195606 5 Br s 424 -1.195606 7 Br s - 200 -1.104479 4 Br s 500 -1.104479 8 Br s - 15 1.042017 1 C py 72 -1.042017 2 C py - - Vector 158 Occ=0.000000D+00 E= 4.239009D-01 Symmetry=eu - MO Center= 3.7D-13, 7.5D-14, -3.1D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.281244 3 Br s 350 -3.281244 6 Br s - 200 -2.183935 4 Br s 500 2.183935 8 Br s - 14 1.694380 1 C px 71 1.694380 2 C px - 124 -1.245221 3 Br s 349 1.245221 6 Br s - 15 -1.150456 1 C py 72 -1.150456 2 C py - - Vector 159 Occ=0.000000D+00 E= 4.239009D-01 Symmetry=eu - MO Center= -4.3D-14, 9.3D-13, -2.1D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.155322 5 Br s 425 -3.155322 7 Br s - 200 -2.527958 4 Br s 500 2.527958 8 Br s - 15 1.694380 1 C py 72 1.694380 2 C py - 274 -1.197434 5 Br s 424 1.197434 7 Br s - 14 1.150456 1 C px 71 1.150456 2 C px - - Vector 160 Occ=0.000000D+00 E= 4.434813D-01 Symmetry=a2u - MO Center= -4.9D-13, -2.1D-12, -8.0D-15, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.577840 1 C s 64 -9.577840 2 C s - 125 -2.970315 3 Br s 200 -2.970315 4 Br s - 275 -2.970315 5 Br s 350 2.970315 6 Br s - 425 2.970315 7 Br s 500 2.970315 8 Br s - 16 -1.128926 1 C pz 73 -1.128926 2 C pz - - Vector 161 Occ=0.000000D+00 E= 4.444890D-01 Symmetry=eu - MO Center= 1.2D-13, 5.1D-14, 2.8D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.700301 4 Br s 500 -1.700301 8 Br s - 275 -1.434160 5 Br s 425 1.434160 7 Br s - 216 -0.849090 4 Br px 516 -0.849090 8 Br px - 17 -0.745866 1 C px 74 -0.745866 2 C px - 292 -0.746620 5 Br py 442 -0.746620 7 Br py - - Vector 162 Occ=0.000000D+00 E= 4.444890D-01 Symmetry=eu - MO Center= 1.0D-12, 5.8D-13, 5.9D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.809682 3 Br s 350 -1.809682 6 Br s - 275 -1.135325 5 Br s 425 1.135325 7 Br s - 146 -0.750483 3 Br pz 371 -0.750483 6 Br pz - 18 -0.745866 1 C py 75 -0.745866 2 C py - 15 -0.674219 1 C py 72 -0.674219 2 C py - - Vector 163 Occ=0.000000D+00 E= 4.752862D-01 Symmetry=a1g - MO Center= -6.4D-14, 1.9D-13, 4.0D-14, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.151202 1 C s 64 5.151202 2 C s - 19 3.429954 1 C pz 76 -3.429954 2 C pz - 125 -1.888727 3 Br s 200 -1.888727 4 Br s - 275 -1.888727 5 Br s 350 -1.888727 6 Br s - 425 -1.888727 7 Br s 500 -1.888727 8 Br s - - Vector 164 Occ=0.000000D+00 E= 4.903695D-01 Symmetry=a1u - MO Center= -4.1D-11, -8.7D-11, -2.8D-12, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.551805 4 Br py 294 0.551805 5 Br px - 444 0.551805 7 Br px 520 0.551805 8 Br py - 166 -0.441656 3 Br d 2 391 0.441656 6 Br d 2 - 144 -0.403949 3 Br px 145 -0.403949 3 Br py - 369 -0.403949 6 Br px 370 -0.403949 6 Br py - - Vector 165 Occ=0.000000D+00 E= 4.927337D-01 Symmetry=eg - MO Center= 3.3D-11, 8.8D-11, -2.6D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.387757 1 C px 74 -2.387757 2 C px - 18 -0.914580 1 C py 75 0.914580 2 C py - 294 -0.807505 5 Br px 444 0.807505 7 Br px - 125 0.797213 3 Br s 350 0.797213 6 Br s - 200 -0.706598 4 Br s 500 -0.706598 8 Br s - - Vector 166 Occ=0.000000D+00 E= 4.927337D-01 Symmetry=eg - MO Center= 5.8D-12, -3.3D-12, -5.6D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.387757 1 C py 75 -2.387757 2 C py - 17 0.914580 1 C px 74 -0.914580 2 C px - 275 0.868226 5 Br s 425 0.868226 7 Br s - 296 -0.756825 5 Br pz 446 0.756825 7 Br pz - 220 -0.742075 4 Br py 520 0.742075 8 Br py - - Vector 167 Occ=0.000000D+00 E= 5.060448D-01 Symmetry=a1g - MO Center= 1.3D-13, -9.1D-14, 3.5D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 4.252215 1 C pz 76 -4.252215 2 C pz - 6 1.431237 1 C s 63 1.431237 2 C s - 7 -1.304207 1 C s 64 -1.304207 2 C s - 16 -1.181357 1 C pz 73 1.181357 2 C pz - 146 -0.738472 3 Br pz 221 -0.738472 4 Br pz - - Vector 168 Occ=0.000000D+00 E= 5.113049D-01 Symmetry=a2g - MO Center= -1.3D-12, 1.4D-13, 3.1D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.848810 4 Br py 294 0.848810 5 Br px - 444 -0.848810 7 Br px 520 -0.848810 8 Br py - 144 -0.621372 3 Br px 145 -0.621372 3 Br py - 369 0.621372 6 Br px 370 0.621372 6 Br py - 166 -0.428631 3 Br d 2 391 -0.428631 6 Br d 2 - - Vector 169 Occ=0.000000D+00 E= 5.115543D-01 Symmetry=eg - MO Center= -1.2D-12, 4.2D-13, 1.3D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 9.665459 1 C px 74 -9.665459 2 C px - 200 -4.320608 4 Br s 500 -4.320608 8 Br s - 18 2.317845 1 C py 75 -2.317845 2 C py - 125 2.259247 3 Br s 350 2.259247 6 Br s - 275 2.061360 5 Br s 425 2.061360 7 Br s - - Vector 170 Occ=0.000000D+00 E= 5.115543D-01 Symmetry=eg - MO Center= 9.0D-13, 2.2D-13, 8.1D-14, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 9.665459 1 C py 75 -9.665459 2 C py - 275 3.798881 5 Br s 425 3.798881 7 Br s - 125 -3.684631 3 Br s 350 -3.684631 6 Br s - 17 -2.317845 1 C px 74 2.317845 2 C px - 15 -1.050548 1 C py 72 1.050548 2 C py - - Vector 171 Occ=0.000000D+00 E= 5.289174D-01 Symmetry=eu - MO Center= 1.4D-13, 1.1D-14, -5.2D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 9.241903 4 Br s 500 -9.241903 8 Br s - 125 -7.922465 3 Br s 350 7.922465 6 Br s - 14 -5.035930 1 C px 71 -5.035930 2 C px - 17 -4.615525 1 C px 74 -4.615525 2 C px - 216 -3.222931 4 Br px 516 -3.222931 8 Br px - - Vector 172 Occ=0.000000D+00 E= 5.289174D-01 Symmetry=eu - MO Center= 5.2D-13, 9.5D-14, 1.3D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.909852 5 Br s 425 -9.909852 7 Br s - 125 -6.097593 3 Br s 350 6.097593 6 Br s - 15 5.035930 1 C py 72 5.035930 2 C py - 18 4.615525 1 C py 75 4.615525 2 C py - 200 -3.812259 4 Br s 500 3.812259 8 Br s - - Vector 173 Occ=0.000000D+00 E= 5.351610D-01 Symmetry=a2u - MO Center= 7.8D-13, 3.3D-13, 9.6D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 15.156832 1 C s 64 -15.156832 2 C s - 19 -8.174223 1 C pz 76 -8.174223 2 C pz - 16 -6.220789 1 C pz 73 -6.220789 2 C pz - 125 2.408608 3 Br s 200 2.408608 4 Br s - 275 2.408608 5 Br s 350 -2.408608 6 Br s - - Vector 174 Occ=0.000000D+00 E= 5.691908D-01 Symmetry=eg - MO Center= 4.0D-13, -1.3D-13, 2.8D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.340350 3 Br s 350 6.340350 6 Br s - 275 -3.860231 5 Br s 425 -3.860231 7 Br s - 18 -2.950862 1 C py 75 2.950862 2 C py - 15 -2.902073 1 C py 72 2.902073 2 C py - 200 -2.480119 4 Br s 500 -2.480119 8 Br s - - Vector 175 Occ=0.000000D+00 E= 5.691908D-01 Symmetry=eg - MO Center= -4.1D-11, -3.0D-11, 5.0D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.889308 4 Br s 500 5.889308 8 Br s - 275 -5.092501 5 Br s 425 -5.092501 7 Br s - 17 -2.950862 1 C px 74 2.950862 2 C px - 14 -2.902073 1 C px 71 2.902073 2 C px - 18 -2.291981 1 C py 75 2.291981 2 C py - - Vector 176 Occ=0.000000D+00 E= 5.776862D-01 Symmetry=a2u - MO Center= 3.4D-11, 2.8D-11, 2.8D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.735151 1 C pz 73 4.735151 2 C pz - 125 -3.128701 3 Br s 200 -3.128701 4 Br s - 275 -3.128701 5 Br s 350 3.128701 6 Br s - 425 3.128701 7 Br s 500 3.128701 8 Br s - 7 2.834190 1 C s 64 -2.834190 2 C s - - Vector 177 Occ=0.000000D+00 E= 5.936822D-01 Symmetry=a1g - MO Center= 2.5D-13, -2.5D-14, -3.1D-12, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.363320 1 C s 64 10.363320 2 C s - 125 -4.069096 3 Br s 200 -4.069096 4 Br s - 275 -4.069096 5 Br s 350 -4.069096 6 Br s - 425 -4.069096 7 Br s 500 -4.069096 8 Br s - 16 2.130664 1 C pz 73 -2.130664 2 C pz - - Vector 178 Occ=0.000000D+00 E= 5.949668D-01 Symmetry=eu - MO Center= 1.2D-12, -1.6D-12, -1.6D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.921412 1 C py 75 5.921412 2 C py - 275 4.930856 5 Br s 425 -4.930856 7 Br s - 125 -3.186455 3 Br s 350 3.186455 6 Br s - 200 -1.744401 4 Br s 500 1.744401 8 Br s - 220 -1.199469 4 Br py 520 -1.199469 8 Br py - - Vector 179 Occ=0.000000D+00 E= 5.949668D-01 Symmetry=eu - MO Center= 8.1D-13, 3.7D-13, -9.5D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.921412 1 C px 74 5.921412 2 C px - 200 -4.686532 4 Br s 500 4.686532 8 Br s - 125 3.853962 3 Br s 350 -3.853962 6 Br s - 294 -1.263676 5 Br px 444 -1.263676 7 Br px - 199 1.096394 4 Br s 499 -1.096394 8 Br s - - Vector 180 Occ=0.000000D+00 E= 6.089741D-01 Symmetry=a2u - MO Center= 5.2D-12, 3.9D-12, 9.8D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 18.194907 1 C s 64 -18.194907 2 C s - 16 -5.418675 1 C pz 73 -5.418675 2 C pz - 125 -2.564799 3 Br s 200 -2.564799 4 Br s - 275 -2.564799 5 Br s 350 2.564799 6 Br s - 425 2.564799 7 Br s 500 2.564799 8 Br s - - Vector 181 Occ=0.000000D+00 E= 6.727170D-01 Symmetry=eu - MO Center= 5.7D-13, 3.9D-13, 1.9D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.623262 1 C px 74 0.623262 2 C px - 200 -0.561358 4 Br s 500 0.561358 8 Br s - 199 0.460898 4 Br s 499 -0.460898 8 Br s - 33 0.437425 1 C d 1 90 -0.437425 2 C d 1 - 275 0.415128 5 Br s 425 -0.415128 7 Br s - - Vector 182 Occ=0.000000D+00 E= 6.727170D-01 Symmetry=eu - MO Center= -8.7D-13, 1.4D-12, 2.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.623262 1 C py 75 0.623262 2 C py - 125 -0.563774 3 Br s 350 0.563774 6 Br s - 124 0.462882 3 Br s 349 -0.462882 6 Br s - 31 -0.437425 1 C d -1 88 0.437425 2 C d -1 - 275 0.408526 5 Br s 425 -0.408526 7 Br s - - Vector 183 Occ=0.000000D+00 E= 6.854593D-01 Symmetry=eg - MO Center= -2.0D-13, -1.8D-12, -9.1D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.627534 3 Br s 350 3.627534 6 Br s - 200 -2.463196 4 Br s 500 -2.463196 8 Br s - 14 1.606032 1 C px 71 -1.606032 2 C px - 33 -1.428167 1 C d 1 90 -1.428167 2 C d 1 - 30 1.332533 1 C d -2 87 1.332533 2 C d -2 - - Vector 184 Occ=0.000000D+00 E= 6.854593D-01 Symmetry=eg - MO Center= 1.5D-13, 4.3D-13, 5.9D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.516484 5 Br s 425 3.516484 7 Br s - 200 -2.766588 4 Br s 500 -2.766588 8 Br s - 15 1.606032 1 C py 72 -1.606032 2 C py - 292 1.576761 5 Br py 442 -1.576761 7 Br py - 31 1.428167 1 C d -1 88 1.428167 2 C d -1 - - Vector 185 Occ=0.000000D+00 E= 7.036944D-01 Symmetry=a2u - MO Center= 1.2D-12, -9.1D-13, -8.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.893273 1 C s 64 -4.893273 2 C s - 16 -3.415362 1 C pz 73 -3.415362 2 C pz - 32 2.120470 1 C d 0 89 -2.120470 2 C d 0 - 6 1.736499 1 C s 63 -1.736499 2 C s - 19 -0.831719 1 C pz 76 -0.831719 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.101871D-01 Symmetry=a1g - MO Center= 2.7D-13, -3.8D-13, 3.6D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.653859 1 C s 64 4.653859 2 C s - 125 -1.869118 3 Br s 200 -1.869118 4 Br s - 275 -1.869118 5 Br s 350 -1.869118 6 Br s - 425 -1.869118 7 Br s 500 -1.869118 8 Br s - 32 -1.372540 1 C d 0 89 -1.372540 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.520880D-01 Symmetry=eu - MO Center= 4.3D-13, 2.7D-13, 8.9D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.193749 5 Br s 425 -2.193749 7 Br s - 15 1.831794 1 C py 72 1.831794 2 C py - 200 -1.680491 4 Br s 500 1.680491 8 Br s - 14 1.148037 1 C px 71 1.148037 2 C px - 292 1.097174 5 Br py 442 1.097174 7 Br py - - Vector 188 Occ=0.000000D+00 E= 7.520880D-01 Symmetry=eu - MO Center= -1.6D-13, 1.1D-12, -1.8D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.236793 3 Br s 350 -2.236793 6 Br s - 14 1.831794 1 C px 71 1.831794 2 C px - 200 -1.562891 4 Br s 500 1.562891 8 Br s - 15 -1.148037 1 C py 72 -1.148037 2 C py - 17 1.053813 1 C px 74 1.053813 2 C px - - Vector 189 Occ=0.000000D+00 E= 7.850483D-01 Symmetry=eg - MO Center= -6.3D-13, 2.3D-13, 6.1D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.244615 3 Br s 350 3.244615 6 Br s - 18 -2.118634 1 C py 75 2.118634 2 C py - 15 -1.957824 1 C py 72 1.957824 2 C py - 275 -1.856375 5 Br s 425 -1.856375 7 Br s - 17 1.792809 1 C px 74 -1.792809 2 C px - - Vector 190 Occ=0.000000D+00 E= 7.850483D-01 Symmetry=eg - MO Center= -1.4D-13, -2.7D-13, -1.1D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.945058 4 Br s 500 2.945058 8 Br s - 275 -2.674780 5 Br s 425 -2.674780 7 Br s - 17 -2.118634 1 C px 74 2.118634 2 C px - 14 -1.957824 1 C px 71 1.957824 2 C px - 18 -1.792809 1 C py 75 1.792809 2 C py - - Vector 191 Occ=0.000000D+00 E= 8.373340D-01 Symmetry=a2u - MO Center= 1.3D-12, -3.1D-13, -1.3D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.797258 1 C pz 73 9.797258 2 C pz - 7 -8.320797 1 C s 64 8.320797 2 C s - 32 -3.048022 1 C d 0 89 3.048022 2 C d 0 - 6 -2.568838 1 C s 63 2.568838 2 C s - 19 2.284282 1 C pz 76 2.284282 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.469095D-01 Symmetry=a1g - MO Center= 1.9D-13, 8.5D-14, 7.7D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.422677 1 C s 64 2.422677 2 C s - 19 1.354751 1 C pz 76 -1.354751 2 C pz - 16 1.093613 1 C pz 73 -1.093613 2 C pz - 125 -1.055630 3 Br s 200 -1.055630 4 Br s - 275 -1.055630 5 Br s 350 -1.055630 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.556902D-01 Symmetry=a1u - MO Center= -6.9D-13, -9.7D-14, -9.7D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.575174 4 Br py 291 0.575174 5 Br px - 441 0.575174 7 Br px 517 0.575174 8 Br py - 214 -0.506076 4 Br py 288 -0.506076 5 Br px - 438 -0.506076 7 Br px 514 -0.506076 8 Br py - 141 -0.421057 3 Br px 142 -0.421057 3 Br py - - Vector 194 Occ=0.000000D+00 E= 8.705863D-01 Symmetry=eu - MO Center= -1.1D-12, -6.8D-13, 6.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.745542 3 Br s 350 -1.745542 6 Br s - 30 1.310978 1 C d -2 87 -1.310978 2 C d -2 - 14 1.238921 1 C px 71 1.238921 2 C px - 200 -1.143999 4 Br s 500 1.143999 8 Br s - 15 -0.861976 1 C py 72 -0.861976 2 C py - - Vector 195 Occ=0.000000D+00 E= 8.705863D-01 Symmetry=eu - MO Center= -3.7D-12, 3.8D-14, 3.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.668277 5 Br s 425 -1.668277 7 Br s - 200 -1.355090 4 Br s 500 1.355090 8 Br s - 34 1.310978 1 C d 2 91 -1.310978 2 C d 2 - 15 1.238921 1 C py 72 1.238921 2 C py - 14 0.861976 1 C px 71 0.861976 2 C px - - Vector 196 Occ=0.000000D+00 E= 8.727248D-01 Symmetry=eg - MO Center= 1.9D-12, 6.6D-13, 4.4D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.855168 1 C py 75 -1.855168 2 C py - 217 0.777946 4 Br py 517 -0.777946 8 Br py - 214 -0.733686 4 Br py 514 0.733686 8 Br py - 15 -0.623368 1 C py 72 0.623368 2 C py - 293 -0.508571 5 Br pz 443 0.508571 7 Br pz - - Vector 197 Occ=0.000000D+00 E= 8.727248D-01 Symmetry=eg - MO Center= 3.4D-12, -1.2D-13, -9.2D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.855168 1 C px 74 -1.855168 2 C px - 291 0.706009 5 Br px 441 -0.706009 7 Br px - 288 -0.669428 5 Br px 438 0.669428 7 Br px - 14 -0.623368 1 C px 71 0.623368 2 C px - 142 0.576684 3 Br py 367 -0.576684 6 Br py - - Vector 198 Occ=0.000000D+00 E= 8.954951D-01 Symmetry=eu - MO Center= -3.3D-13, 3.7D-13, 3.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.627451 3 Br pz 368 0.627451 6 Br pz - 125 0.598944 3 Br s 350 -0.598944 6 Br s - 140 -0.591241 3 Br pz 365 -0.591241 6 Br pz - 291 -0.467225 5 Br px 441 -0.467225 7 Br px - 218 -0.421854 4 Br pz 518 -0.421854 8 Br pz - - Vector 199 Occ=0.000000D+00 E= 8.954951D-01 Symmetry=eu - MO Center= 1.2D-13, 1.4D-13, -2.0D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.605817 5 Br pz 443 0.605817 7 Br pz - 275 0.578292 5 Br s 425 -0.578292 7 Br s - 290 -0.570855 5 Br pz 440 -0.570855 7 Br pz - 218 -0.480961 4 Br pz 518 -0.480961 8 Br pz - 200 -0.459109 4 Br s 500 0.459109 8 Br s - - Vector 200 Occ=0.000000D+00 E= 9.194154D-01 Symmetry=a2u - MO Center= 1.0D-12, 9.8D-13, -1.7D-11, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.631897 1 C pz 73 17.631897 2 C pz - 7 -14.873832 1 C s 64 14.873832 2 C s - 32 -5.430447 1 C d 0 89 5.430447 2 C d 0 - 6 -5.193134 1 C s 63 5.193134 2 C s - 216 2.327850 4 Br px 292 -2.327850 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.214430D-01 Symmetry=a1g - MO Center= 5.5D-13, -3.0D-13, 1.7D-11, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.714731 1 C s 64 2.714731 2 C s - 16 1.450953 1 C pz 73 -1.450953 2 C pz - 6 1.334675 1 C s 63 1.334675 2 C s - 125 -1.174668 3 Br s 200 -1.174668 4 Br s - 275 -1.174668 5 Br s 350 -1.174668 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.267064D-01 Symmetry=eg - MO Center= -3.5D-12, -2.4D-12, 4.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.716376 1 C px 71 -4.716376 2 C px - 15 3.619638 1 C py 72 -3.619638 2 C py - 17 -3.472071 1 C px 74 3.472071 2 C px - 18 -2.664681 1 C py 75 2.664681 2 C py - 34 1.666401 1 C d 2 91 1.666401 2 C d 2 - - Vector 203 Occ=0.000000D+00 E= 9.267064D-01 Symmetry=eg - MO Center= 3.3D-13, -8.3D-13, 1.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.716376 1 C py 72 -4.716376 2 C py - 14 -3.619638 1 C px 71 3.619638 2 C px - 18 -3.472071 1 C py 75 3.472071 2 C py - 17 2.664681 1 C px 74 -2.664681 2 C px - 30 -1.666401 1 C d -2 87 -1.666401 2 C d -2 - - Vector 204 Occ=0.000000D+00 E= 9.668698D-01 Symmetry=eg - MO Center= -7.6D-13, 5.0D-13, -4.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.173281 1 C px 74 -1.173281 2 C px - 18 1.049403 1 C py 75 -1.049403 2 C py - 14 -0.912896 1 C px 71 0.912896 2 C px - 15 -0.816510 1 C py 72 0.816510 2 C py - 141 -0.616221 3 Br px 366 0.616221 6 Br px - - Vector 205 Occ=0.000000D+00 E= 9.668698D-01 Symmetry=eg - MO Center= -3.8D-13, -2.4D-13, 6.7D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.173281 1 C py 75 -1.173281 2 C py - 17 -1.049403 1 C px 74 1.049403 2 C px - 15 -0.912896 1 C py 72 0.912896 2 C py - 14 0.816510 1 C px 71 -0.816510 2 C px - 217 -0.649169 4 Br py 517 0.649169 8 Br py - - Vector 206 Occ=0.000000D+00 E= 9.835054D-01 Symmetry=a1u - MO Center= -1.5D-13, -2.7D-13, -2.1D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.491966 4 Br py 291 0.491966 5 Br px - 441 0.491966 7 Br px 517 0.491966 8 Br py - 214 -0.414060 4 Br py 288 -0.414060 5 Br px - 438 -0.414060 7 Br px 514 -0.414060 8 Br py - 141 -0.360144 3 Br px 142 -0.360144 3 Br py - - Vector 207 Occ=0.000000D+00 E= 9.995250D-01 Symmetry=a2g - MO Center= -2.4D-13, -1.9D-13, 1.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.609698 4 Br py 291 0.609698 5 Br px - 441 -0.609698 7 Br px 517 -0.609698 8 Br py - 214 -0.526928 4 Br py 288 -0.526928 5 Br px - 438 0.526928 7 Br px 514 0.526928 8 Br py - 141 -0.446330 3 Br px 142 -0.446330 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.004550D+00 Symmetry=eu - MO Center= 2.4D-15, 4.5D-13, 6.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.813961 1 C px 71 1.813961 2 C px - 216 1.254713 4 Br px 516 1.254713 8 Br px - 200 -1.198086 4 Br s 500 1.198086 8 Br s - 125 1.072309 3 Br s 350 -1.072309 6 Br s - 142 -0.922797 3 Br py 367 -0.922797 6 Br py - - Vector 209 Occ=0.000000D+00 E= 1.004550D+00 Symmetry=eu - MO Center= 1.7D-13, -1.5D-13, 5.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.813961 1 C py 72 1.813961 2 C py - 292 1.392205 5 Br py 442 1.392205 7 Br py - 275 1.310813 5 Br s 425 -1.310813 7 Br s - 125 -0.764333 3 Br s 350 0.764333 6 Br s - 141 -0.717093 3 Br px 366 -0.717093 6 Br px - - Vector 210 Occ=0.000000D+00 E= 1.022422D+00 Symmetry=eg - MO Center= -1.0D-12, -2.3D-12, -7.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.136362 1 C px 71 -2.136362 2 C px - 15 -1.881478 1 C py 72 1.881478 2 C py - 125 1.508701 3 Br s 350 1.508701 6 Br s - 141 1.172848 3 Br px 366 -1.172848 6 Br px - 142 -1.155154 3 Br py 367 1.155154 6 Br py - - Vector 211 Occ=0.000000D+00 E= 1.022422D+00 Symmetry=eg - MO Center= -5.0D-13, 6.0D-13, -5.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.136362 1 C py 72 -2.136362 2 C py - 14 1.881478 1 C px 71 -1.881478 2 C px - 292 1.404744 5 Br py 442 -1.404744 7 Br py - 275 1.354428 5 Br s 425 1.354428 7 Br s - 216 1.298266 4 Br px 516 -1.298266 8 Br px - - Vector 212 Occ=0.000000D+00 E= 1.028846D+00 Symmetry=a1u - MO Center= 2.0D-13, 6.0D-14, -7.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.388388 4 Br py 291 -0.388388 5 Br px - 441 -0.388388 7 Br px 517 -0.388388 8 Br py - 214 0.361997 4 Br py 288 0.361997 5 Br px - 438 0.361997 7 Br px 514 0.361997 8 Br py - 141 0.284320 3 Br px 142 0.284320 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.033611D+00 Symmetry=eu - MO Center= -1.5D-12, -6.4D-14, -5.9D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.387323 1 C px 71 2.387323 2 C px - 125 1.939041 3 Br s 350 -1.939041 6 Br s - 200 -1.739971 4 Br s 500 1.739971 8 Br s - 216 1.111802 4 Br px 516 1.111802 8 Br px - 30 0.959580 1 C d -2 87 -0.959580 2 C d -2 - - Vector 214 Occ=0.000000D+00 E= 1.033611D+00 Symmetry=eu - MO Center= 1.2D-12, 2.9D-13, -2.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.387323 1 C py 72 2.387323 2 C py - 275 2.124079 5 Br s 425 -2.124079 7 Br s - 292 1.375290 5 Br py 442 1.375290 7 Br py - 200 -1.234439 4 Br s 500 1.234439 8 Br s - 293 -1.016121 5 Br pz 443 -1.016121 7 Br pz - - Vector 215 Occ=0.000000D+00 E= 1.047364D+00 Symmetry=a1g - MO Center= 7.4D-13, -4.6D-13, 9.9D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.454221 1 C s 64 2.454221 2 C s - 19 -1.693061 1 C pz 76 1.693061 2 C pz - 143 1.322413 3 Br pz 218 1.322413 4 Br pz - 293 1.322413 5 Br pz 368 -1.322413 6 Br pz - 443 -1.322413 7 Br pz 518 -1.322413 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.054816D+00 Symmetry=a2g - MO Center= 2.1D-13, 2.1D-13, 1.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.377023 3 Br f 2 404 -0.377023 6 Br f 2 - 250 0.326511 4 Br f -2 325 -0.326511 5 Br f -2 - 475 0.326511 7 Br f -2 550 -0.326511 8 Br f -2 - 251 -0.190970 4 Br f -1 328 0.190970 5 Br f 1 - 478 -0.190970 7 Br f 1 551 0.190970 8 Br f -1 - - Vector 217 Occ=0.000000D+00 E= 1.066895D+00 Symmetry=eg - MO Center= -1.6D-12, 7.9D-13, 6.0D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.753701 1 C px 71 -3.753701 2 C px - 200 -2.206098 4 Br s 500 -2.206098 8 Br s - 216 1.978074 4 Br px 516 -1.978074 8 Br px - 125 1.579934 3 Br s 350 1.579934 6 Br s - 218 1.482642 4 Br pz 518 -1.482642 8 Br pz - - Vector 218 Occ=0.000000D+00 E= 1.066895D+00 Symmetry=eg - MO Center= 1.1D-13, 2.9D-13, 5.4D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.753701 1 C py 72 -3.753701 2 C py - 275 2.185867 5 Br s 425 2.185867 7 Br s - 292 1.963956 5 Br py 442 -1.963956 7 Br py - 125 -1.635207 3 Br s 350 -1.635207 6 Br s - 293 -1.469046 5 Br pz 443 1.469046 7 Br pz - - Vector 219 Occ=0.000000D+00 E= 1.096427D+00 Symmetry=eu - MO Center= 1.1D-12, -3.4D-13, -1.0D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.236990 5 Br s 425 -4.236990 7 Br s - 200 -3.377701 4 Br s 500 3.377701 8 Br s - 15 2.466609 1 C py 72 2.466609 2 C py - 292 2.129894 5 Br py 442 2.129894 7 Br py - 18 2.052428 1 C py 75 2.052428 2 C py - - Vector 220 Occ=0.000000D+00 E= 1.096427D+00 Symmetry=eu - MO Center= 5.9D-13, 2.1D-12, -1.5D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.396344 3 Br s 350 -4.396344 6 Br s - 200 -2.942337 4 Br s 500 2.942337 8 Br s - 14 2.466609 1 C px 71 2.466609 2 C px - 17 2.052428 1 C px 74 2.052428 2 C px - 142 -1.718079 3 Br py 367 -1.718079 6 Br py - - Vector 221 Occ=0.000000D+00 E= 1.099354D+00 Symmetry=a2u - MO Center= 2.3D-12, 8.9D-13, -6.5D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.512515 1 C pz 73 8.512515 2 C pz - 7 -3.026791 1 C s 64 3.026791 2 C s - 32 -2.840275 1 C d 0 89 2.840275 2 C d 0 - 6 -2.627091 1 C s 63 2.627091 2 C s - 125 -1.272633 3 Br s 200 -1.272633 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.117936D+00 Symmetry=a2g - MO Center= -1.2D-12, -6.8D-13, 3.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.399503 4 Br py 291 0.399503 5 Br px - 441 -0.399503 7 Br px 517 -0.399503 8 Br py - 214 -0.334738 4 Br py 288 -0.334738 5 Br px - 438 0.334738 7 Br px 514 0.334738 8 Br py - 141 -0.292457 3 Br px 142 -0.292457 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.129123D+00 Symmetry=eg - MO Center= -2.0D-13, -2.2D-14, -1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.593185 1 C px 74 -2.593185 2 C px - 125 2.153860 3 Br s 350 2.153860 6 Br s - 18 -1.779414 1 C py 75 1.779414 2 C py - 200 -1.424075 4 Br s 500 -1.424075 8 Br s - 291 -0.992545 5 Br px 441 0.992545 7 Br px - - Vector 224 Occ=0.000000D+00 E= 1.129123D+00 Symmetry=eg - MO Center= -3.3D-13, -3.9D-13, 1.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.593185 1 C py 75 -2.593185 2 C py - 275 2.065721 5 Br s 425 2.065721 7 Br s - 17 1.779414 1 C px 74 -1.779414 2 C px - 200 -1.664873 4 Br s 500 -1.664873 8 Br s - 141 -0.806689 3 Br px 366 0.806689 6 Br px - - Vector 225 Occ=0.000000D+00 E= 1.134905D+00 Symmetry=eu - MO Center= -1.6D-14, 6.6D-13, -1.5D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.082919 1 C px 71 2.082919 2 C px - 142 -1.169142 3 Br py 367 -1.169142 6 Br py - 15 -1.161861 1 C py 72 -1.161861 2 C py - 216 1.153265 4 Br px 516 1.153265 8 Br px - 141 1.130339 3 Br px 366 1.130339 6 Br px - - Vector 226 Occ=0.000000D+00 E= 1.134905D+00 Symmetry=eu - MO Center= -1.1D-12, -2.7D-12, 9.9D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.082919 1 C py 72 2.082919 2 C py - 292 1.589427 5 Br py 442 1.589427 7 Br py - 14 1.161861 1 C px 71 1.161861 2 C px - 216 1.155906 4 Br px 516 1.155906 8 Br px - 18 -1.065929 1 C py 75 -1.065929 2 C py - - Vector 227 Occ=0.000000D+00 E= 1.158431D+00 Symmetry=eu - MO Center= 7.9D-13, -1.8D-13, -3.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.804101 1 C px 71 2.804101 2 C px - 125 2.524074 3 Br s 350 -2.524074 6 Br s - 200 -1.796022 4 Br s 500 1.796022 8 Br s - 15 -1.703067 1 C py 72 -1.703067 2 C py - 141 1.500195 3 Br px 366 1.500195 6 Br px - - Vector 228 Occ=0.000000D+00 E= 1.158431D+00 Symmetry=eu - MO Center= -2.7D-13, 9.3D-13, -5.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.804101 1 C py 72 2.804101 2 C py - 275 2.494209 5 Br s 425 -2.494209 7 Br s - 200 -1.877615 4 Br s 500 1.877615 8 Br s - 292 1.868212 5 Br py 442 1.868212 7 Br py - 14 1.703067 1 C px 71 1.703067 2 C px - - Vector 229 Occ=0.000000D+00 E= 1.159173D+00 Symmetry=eg - MO Center= 1.7D-12, 7.3D-13, 1.4D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.828618 1 C px 71 -2.828618 2 C px - 125 2.572946 3 Br s 350 2.572946 6 Br s - 200 -2.034883 4 Br s 500 -2.034883 8 Br s - 216 1.674096 4 Br px 516 -1.674096 8 Br px - 141 1.561258 3 Br px 366 -1.561258 6 Br px - - Vector 230 Occ=0.000000D+00 E= 1.159173D+00 Symmetry=eg - MO Center= -7.7D-14, 1.1D-13, -7.2D-14, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.828618 1 C py 72 -2.828618 2 C py - 275 2.660331 5 Br s 425 2.660331 7 Br s - 292 2.140371 5 Br py 442 -2.140371 7 Br py - 200 -1.796141 4 Br s 500 -1.796141 8 Br s - 18 1.486470 1 C py 75 -1.486470 2 C py - - Vector 231 Occ=0.000000D+00 E= 1.193526D+00 Symmetry=a1g - MO Center= -9.3D-12, -1.5D-13, -3.9D-12, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.506878 1 C s 64 10.506878 2 C s - 125 -4.278576 3 Br s 200 -4.278576 4 Br s - 275 -4.278576 5 Br s 350 -4.278576 6 Br s - 425 -4.278576 7 Br s 500 -4.278576 8 Br s - 216 3.264072 4 Br px 292 -3.264072 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.202407D+00 Symmetry=a2u - MO Center= -4.6D-14, -3.2D-13, -2.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.919230 1 C pz 73 7.919230 2 C pz - 32 -2.661766 1 C d 0 89 2.661766 2 C d 0 - 6 -2.314184 1 C s 63 2.314184 2 C s - 19 -1.658634 1 C pz 76 -1.658634 2 C pz - 216 1.463358 4 Br px 292 -1.463358 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.203972D+00 Symmetry=a2g - MO Center= -1.6D-12, -1.9D-13, -2.1D-11, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.982302 4 Br py 291 0.982302 5 Br px - 441 -0.982302 7 Br px 517 -0.982302 8 Br py - 214 -0.795233 4 Br py 288 -0.795233 5 Br px - 438 0.795233 7 Br px 514 0.795233 8 Br py - 141 -0.719095 3 Br px 142 -0.719095 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.205733D+00 Symmetry=a1u - MO Center= -4.0D-12, 2.2D-12, 2.1D-11, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.861010 4 Br py 291 0.861010 5 Br px - 441 0.861010 7 Br px 517 0.861010 8 Br py - 214 -0.707351 4 Br py 288 -0.707351 5 Br px - 438 -0.707351 7 Br px 514 -0.707351 8 Br py - 141 -0.630303 3 Br px 142 -0.630303 3 Br py - - Vector 235 Occ=0.000000D+00 E= 1.215114D+00 Symmetry=eg - MO Center= -2.7D-11, -8.5D-11, -2.6D-10, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.574718 1 C px 71 -4.574718 2 C px - 125 4.196307 3 Br s 350 4.196307 6 Br s - 200 -2.931545 4 Br s 500 -2.931545 8 Br s - 15 -2.867932 1 C py 72 2.867932 2 C py - 142 -2.135466 3 Br py 367 2.135466 6 Br py - - Vector 236 Occ=0.000000D+00 E= 1.215114D+00 Symmetry=eg - MO Center= -3.3D-11, 3.2D-13, -5.3D-11, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.574718 1 C py 72 -4.574718 2 C py - 275 4.115267 5 Br s 425 4.115267 7 Br s - 200 -3.152949 4 Br s 500 -3.152949 8 Br s - 14 2.867932 1 C px 71 -2.867932 2 C px - 292 2.768624 5 Br py 442 -2.768624 7 Br py - - Vector 237 Occ=0.000000D+00 E= 1.218144D+00 Symmetry=eu - MO Center= 1.8D-11, 8.1D-11, 2.8D-10, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.691511 1 C px 71 7.691511 2 C px - 125 4.761805 3 Br s 350 -4.761805 6 Br s - 15 -4.083119 1 C py 72 -4.083119 2 C py - 200 -3.644674 4 Br s 500 3.644674 8 Br s - 216 3.375046 4 Br px 516 3.375046 8 Br px - - Vector 238 Occ=0.000000D+00 E= 1.218144D+00 Symmetry=eu - MO Center= 5.1D-11, 2.5D-12, 3.2D-11, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.691511 1 C py 72 7.691511 2 C py - 275 4.853483 5 Br s 425 -4.853483 7 Br s - 292 4.450429 5 Br py 442 4.450429 7 Br py - 14 4.083119 1 C px 71 4.083119 2 C px - 200 -3.394205 4 Br s 500 3.394205 8 Br s - - Vector 239 Occ=0.000000D+00 E= 1.234950D+00 Symmetry=a1g - MO Center= -6.8D-13, -1.6D-13, -1.5D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.165506 1 C s 63 1.165506 2 C s - 7 -0.811185 1 C s 64 -0.811185 2 C s - 13 0.386598 1 C pz 70 -0.386598 2 C pz - 216 0.356682 4 Br px 292 -0.356682 5 Br py - 442 0.356682 7 Br py 516 -0.356682 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.275783D+00 Symmetry=eg - MO Center= -3.2D-13, -6.3D-14, 2.6D-14, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -3.799298 4 Br s 500 -3.799298 8 Br s - 14 3.585231 1 C px 71 -3.585231 2 C px - 125 3.569843 3 Br s 350 3.569843 6 Br s - 17 3.082176 1 C px 74 -3.082176 2 C px - 216 2.771782 4 Br px 516 -2.771782 8 Br px - - Vector 241 Occ=0.000000D+00 E= 1.275783D+00 Symmetry=eg - MO Center= 4.6D-14, -5.5D-14, 5.0D-14, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.254576 5 Br s 425 4.254576 7 Br s - 15 3.585231 1 C py 72 -3.585231 2 C py - 292 3.189936 5 Br py 442 -3.189936 7 Br py - 18 3.082176 1 C py 75 -3.082176 2 C py - 125 -2.326002 3 Br s 350 -2.326002 6 Br s - - Vector 242 Occ=0.000000D+00 E= 1.278950D+00 Symmetry=a2u - MO Center= 5.8D-14, 1.5D-13, 1.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.072149 1 C s 64 -5.072149 2 C s - 16 -1.430239 1 C pz 73 -1.430239 2 C pz - 6 -0.827223 1 C s 63 0.827223 2 C s - 32 0.489485 1 C d 0 89 -0.489485 2 C d 0 - 19 -0.429260 1 C pz 76 -0.429260 2 C pz - - Vector 243 Occ=0.000000D+00 E= 1.320401D+00 Symmetry=eu - MO Center= 1.6D-13, 5.7D-14, 4.2D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.465118 4 Br s 500 -1.465118 8 Br s - 218 -1.264249 4 Br pz 518 -1.264249 8 Br pz - 17 -1.183937 1 C px 74 -1.183937 2 C px - 275 -0.940172 5 Br s 425 0.940172 7 Br s - 293 0.811273 5 Br pz 443 0.811273 7 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.320401D+00 Symmetry=eu - MO Center= 2.2D-13, -5.6D-13, -9.2D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.388695 3 Br s 350 -1.388695 6 Br s - 143 -1.198303 3 Br pz 368 -1.198303 6 Br pz - 18 -1.183937 1 C py 75 -1.183937 2 C py - 275 -1.148964 5 Br s 425 1.148964 7 Br s - 293 0.991440 5 Br pz 443 0.991440 7 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.349910D+00 Symmetry=a1g - MO Center= 4.5D-13, 1.2D-13, -6.8D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.319086 1 C s 64 6.319086 2 C s - 6 2.851706 1 C s 63 2.851706 2 C s - 16 2.793792 1 C pz 73 -2.793792 2 C pz - 125 -2.770635 3 Br s 200 -2.770635 4 Br s - 275 -2.770635 5 Br s 350 -2.770635 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.392672D+00 Symmetry=eg - MO Center= 2.2D-13, -3.5D-14, 1.3D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.005446 1 C px 71 -4.005446 2 C px - 17 -3.462215 1 C px 74 3.462215 2 C px - 33 2.080237 1 C d 1 90 2.080237 2 C d 1 - 15 -1.896600 1 C py 72 1.896600 2 C py - 18 1.639378 1 C py 75 -1.639378 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.392672D+00 Symmetry=eg - MO Center= 4.0D-14, 2.7D-14, 4.3D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.005446 1 C py 72 -4.005446 2 C py - 18 -3.462215 1 C py 75 3.462215 2 C py - 31 -2.080237 1 C d -1 88 -2.080237 2 C d -1 - 14 1.896600 1 C px 71 -1.896600 2 C px - 17 -1.639378 1 C px 74 1.639378 2 C px - - Vector 248 Occ=0.000000D+00 E= 1.394448D+00 Symmetry=eu - MO Center= -5.9D-14, -3.6D-13, -5.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.273110 1 C d 2 91 -1.273110 2 C d 2 - 166 0.719455 3 Br d 2 391 -0.719455 6 Br d 2 - 18 -0.612809 1 C py 75 -0.612809 2 C py - 237 -0.502288 4 Br d -2 537 0.502288 8 Br d -2 - 15 0.472595 1 C py 72 0.472595 2 C py - - Vector 249 Occ=0.000000D+00 E= 1.394448D+00 Symmetry=eu - MO Center= -4.3D-13, 1.7D-13, -4.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.273110 1 C d -2 87 -1.273110 2 C d -2 - 17 -0.612809 1 C px 74 -0.612809 2 C px - 312 0.594939 5 Br d -2 462 -0.594939 7 Br d -2 - 291 0.550978 5 Br px 441 0.550978 7 Br px - 14 0.472595 1 C px 71 0.472595 2 C px - - Vector 250 Occ=0.000000D+00 E= 1.400837D+00 Symmetry=a2u - MO Center= -3.5D-13, 1.1D-13, 6.6D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 23.362397 1 C s 64 -23.362397 2 C s - 16 -5.266113 1 C pz 73 -5.266113 2 C pz - 125 -3.655852 3 Br s 200 -3.655852 4 Br s - 275 -3.655852 5 Br s 350 3.655852 6 Br s - 425 3.655852 7 Br s 500 3.655852 8 Br s - - Vector 251 Occ=0.000000D+00 E= 1.412587D+00 Symmetry=a2u - MO Center= 1.0D-13, 2.4D-14, 3.1D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.165224 1 C pz 73 2.165224 2 C pz - 32 -2.031598 1 C d 0 89 2.031598 2 C d 0 - 125 -1.995497 3 Br s 200 -1.995497 4 Br s - 275 -1.995497 5 Br s 350 1.995497 6 Br s - 425 1.995497 7 Br s 500 1.995497 8 Br s - - Vector 252 Occ=0.000000D+00 E= 1.418622D+00 Symmetry=a1u - MO Center= -4.2D-13, -1.1D-13, -1.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.566576 4 Br d -1 310 -0.566576 5 Br d 1 - 460 0.566576 7 Br d 1 533 -0.566576 8 Br d -1 - 158 -0.414762 3 Br d -1 160 0.414762 3 Br d 1 - 383 0.414762 6 Br d -1 385 -0.414762 6 Br d 1 - 238 -0.407862 4 Br d -1 315 0.407862 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.448347D+00 Symmetry=a1g - MO Center= -1.0D-12, -2.5D-13, -2.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.352266 1 C s 64 2.352266 2 C s - 19 -1.929400 1 C pz 76 1.929400 2 C pz - 16 1.750098 1 C pz 73 -1.750098 2 C pz - 125 -0.829276 3 Br s 200 -0.829276 4 Br s - 275 -0.829276 5 Br s 350 -0.829276 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.484119D+00 Symmetry=eu - MO Center= -4.7D-12, -6.5D-12, 6.7D-12, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.342642 5 Br s 425 -9.342642 7 Br s - 200 -7.248347 4 Br s 500 7.248347 8 Br s - 15 5.970305 1 C py 72 5.970305 2 C py - 292 5.658335 5 Br py 442 5.658335 7 Br py - 216 4.411842 4 Br px 516 4.411842 8 Br px - - Vector 255 Occ=0.000000D+00 E= 1.484119D+00 Symmetry=eu - MO Center= 2.7D-12, -1.7D-12, 4.5D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.578812 3 Br s 350 -9.578812 6 Br s - 200 -6.603118 4 Br s 500 6.603118 8 Br s - 14 5.970305 1 C px 71 5.970305 2 C px - 142 -4.264694 3 Br py 367 -4.264694 6 Br py - 141 4.206315 3 Br px 366 4.206315 6 Br px - - Vector 256 Occ=0.000000D+00 E= 1.493350D+00 Symmetry=a1g - MO Center= 3.8D-11, 8.3D-12, -9.4D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.561288 1 C s 63 1.561288 2 C s - 159 -0.580499 3 Br d 0 234 -0.580499 4 Br d 0 - 309 -0.580499 5 Br d 0 384 -0.580499 6 Br d 0 - 459 -0.580499 7 Br d 0 534 -0.580499 8 Br d 0 - 16 0.554318 1 C pz 73 -0.554318 2 C pz - - Vector 257 Occ=0.000000D+00 E= 1.495619D+00 Symmetry=eu - MO Center= -9.8D-12, -1.8D-11, 5.7D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.667555 5 Br s 425 -9.667555 7 Br s - 200 -7.105484 4 Br s 500 7.105484 8 Br s - 15 6.116831 1 C py 72 6.116831 2 C py - 292 5.929391 5 Br py 442 5.929391 7 Br py - 216 4.361364 4 Br px 516 4.361364 8 Br px - - Vector 258 Occ=0.000000D+00 E= 1.495619D+00 Symmetry=eu - MO Center= -2.4D-11, 1.5D-11, 1.2D-12, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.683919 3 Br s 350 -9.683919 6 Br s - 200 -7.060778 4 Br s 500 7.060778 8 Br s - 14 6.116831 1 C px 71 6.116831 2 C px - 141 4.342113 3 Br px 142 -4.351291 3 Br py - 367 -4.351291 6 Br py 216 4.324665 4 Br px - - Vector 259 Occ=0.000000D+00 E= 1.526049D+00 Symmetry=eu - MO Center= 8.1D-13, 2.8D-13, -1.7D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.414755 5 Br s 425 -3.414755 7 Br s - 200 -2.685425 4 Br s 500 2.685425 8 Br s - 15 2.335896 1 C py 72 2.335896 2 C py - 292 2.030105 5 Br py 442 2.030105 7 Br py - 216 1.706337 4 Br px 516 1.706337 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.526049D+00 Symmetry=eu - MO Center= 5.6D-11, 2.1D-11, -8.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.521941 3 Br s 350 -3.521941 6 Br s - 200 -2.392589 4 Br s 500 2.392589 8 Br s - 14 2.335896 1 C px 71 2.335896 2 C px - 142 -1.616000 3 Br py 367 -1.616000 6 Br py - 15 -1.534423 1 C py 72 -1.534423 2 C py - - Vector 261 Occ=0.000000D+00 E= 1.526155D+00 Symmetry=eg - MO Center= -2.2D-11, -3.9D-11, -2.5D-11, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.175699 1 C px 74 -4.175699 2 C px - 200 -2.724857 4 Br s 500 -2.724857 8 Br s - 33 -2.547410 1 C d 1 90 -2.547410 2 C d 1 - 275 1.390806 5 Br s 425 1.390806 7 Br s - 125 1.334051 3 Br s 350 1.334051 6 Br s - - Vector 262 Occ=0.000000D+00 E= 1.526155D+00 Symmetry=eg - MO Center= -3.5D-11, 1.9D-11, 2.4D-11, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.175699 1 C py 75 -4.175699 2 C py - 31 2.547410 1 C d -1 88 2.547410 2 C d -1 - 125 -2.376180 3 Br s 350 -2.376180 6 Br s - 275 2.343412 5 Br s 425 2.343412 7 Br s - 17 -1.172869 1 C px 74 1.172869 2 C px - - Vector 263 Occ=0.000000D+00 E= 1.545490D+00 Symmetry=eg - MO Center= -8.9D-13, -2.7D-12, 1.3D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.480607 1 C px 74 -1.480607 2 C px - 18 1.457243 1 C py 75 -1.457243 2 C py - 200 -1.345307 4 Br s 500 -1.345307 8 Br s - 275 1.333009 5 Br s 425 1.333009 7 Br s - 33 -1.193571 1 C d 1 90 -1.193571 2 C d 1 - - Vector 264 Occ=0.000000D+00 E= 1.545490D+00 Symmetry=eg - MO Center= -2.1D-12, -1.2D-13, -1.3D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.546327 3 Br s 350 1.546327 6 Br s - 18 -1.480607 1 C py 75 1.480607 2 C py - 17 1.457243 1 C px 74 -1.457243 2 C px - 31 -1.193571 1 C d -1 88 -1.193571 2 C d -1 - 33 -1.174736 1 C d 1 90 -1.174736 2 C d 1 - - Vector 265 Occ=0.000000D+00 E= 1.553436D+00 Symmetry=a2u - MO Center= 2.6D-12, 4.7D-13, 1.4D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 19.077032 1 C s 64 -19.077032 2 C s - 16 -4.756803 1 C pz 73 -4.756803 2 C pz - 6 4.176126 1 C s 63 -4.176126 2 C s - 125 -3.301415 3 Br s 200 -3.301415 4 Br s - 275 -3.301415 5 Br s 350 3.301415 6 Br s - - Vector 266 Occ=0.000000D+00 E= 1.592339D+00 Symmetry=eg - MO Center= 2.3D-12, 2.7D-13, 1.7D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.346560 4 Br s 500 5.346560 8 Br s - 125 -4.441163 3 Br s 350 -4.441163 6 Br s - 14 -4.367791 1 C px 71 4.367791 2 C px - 216 -3.307010 4 Br px 516 3.307010 8 Br px - 17 -3.110917 1 C px 33 3.107714 1 C d 1 - - Vector 267 Occ=0.000000D+00 E= 1.592339D+00 Symmetry=eg - MO Center= 7.9D-13, 3.8D-12, -3.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.650944 5 Br s 425 5.650944 7 Br s - 15 4.367791 1 C py 72 -4.367791 2 C py - 125 -3.609569 3 Br s 350 -3.609569 6 Br s - 292 3.558305 5 Br py 442 -3.558305 7 Br py - 18 3.110917 1 C py 31 3.107714 1 C d -1 - - Vector 268 Occ=0.000000D+00 E= 1.608940D+00 Symmetry=a1g - MO Center= -1.0D-12, -1.9D-12, 1.4D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.412609 1 C s 64 9.412609 2 C s - 125 -3.619076 3 Br s 200 -3.619076 4 Br s - 275 -3.619076 5 Br s 350 -3.619076 6 Br s - 425 -3.619076 7 Br s 500 -3.619076 8 Br s - 19 2.560453 1 C pz 76 -2.560453 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.678068D+00 Symmetry=eg - MO Center= 2.6D-13, 3.3D-13, 3.6D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -7.519213 4 Br s 500 -7.519213 8 Br s - 14 7.474682 1 C px 71 -7.474682 2 C px - 17 6.636446 1 C px 74 -6.636446 2 C px - 125 5.138593 3 Br s 350 5.138593 6 Br s - 216 3.692911 4 Br px 516 -3.692911 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.678068D+00 Symmetry=eg - MO Center= 8.0D-13, 3.3D-12, -3.9D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.474682 1 C py 72 -7.474682 2 C py - 275 7.307988 5 Br s 425 7.307988 7 Br s - 18 6.636446 1 C py 75 -6.636446 2 C py - 125 -5.715671 3 Br s 350 -5.715671 6 Br s - 292 3.564600 5 Br py 442 -3.564600 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.691376D+00 Symmetry=a2g - MO Center= -3.1D-13, -2.4D-13, 1.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.558447 4 Br d -1 310 -0.558447 5 Br d 1 - 460 -0.558447 7 Br d 1 533 0.558447 8 Br d -1 - 238 -0.542529 4 Br d -1 315 0.542529 5 Br d 1 - 465 0.542529 7 Br d 1 538 -0.542529 8 Br d -1 - 158 -0.408811 3 Br d -1 160 0.408811 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.719898D+00 Symmetry=a2u - MO Center= 1.4D-12, -5.2D-13, -4.2D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 12.699097 1 C pz 73 12.699097 2 C pz - 7 -11.115713 1 C s 64 11.115713 2 C s - 19 5.399153 1 C pz 76 5.399153 2 C pz - 125 -3.699666 3 Br s 200 -3.699666 4 Br s - 275 -3.699666 5 Br s 350 3.699666 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.728020D+00 Symmetry=eu - MO Center= -6.8D-12, -4.9D-12, -2.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.740366 1 C px 71 3.740366 2 C px - 200 -3.135527 4 Br s 500 3.135527 8 Br s - 125 2.209908 3 Br s 350 -2.209908 6 Br s - 216 2.142972 4 Br px 516 2.142972 8 Br px - 142 -1.337758 3 Br py 367 -1.337758 6 Br py - - Vector 274 Occ=0.000000D+00 E= 1.728020D+00 Symmetry=eu - MO Center= -1.7D-12, -1.7D-13, 9.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.740366 1 C py 72 3.740366 2 C py - 275 3.086188 5 Br s 425 -3.086188 7 Br s - 125 -2.344704 3 Br s 350 2.344704 6 Br s - 292 2.102557 5 Br py 442 2.102557 7 Br py - 141 -1.393405 3 Br px 366 -1.393405 6 Br px - - Vector 275 Occ=0.000000D+00 E= 1.769743D+00 Symmetry=a1g - MO Center= 1.7D-12, 3.2D-13, -5.6D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.875131 1 C s 64 3.875131 2 C s - 125 -1.742729 3 Br s 200 -1.742729 4 Br s - 275 -1.742729 5 Br s 350 -1.742729 6 Br s - 425 -1.742729 7 Br s 500 -1.742729 8 Br s - 16 -1.511830 1 C pz 73 1.511830 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.794765D+00 Symmetry=eg - MO Center= 5.1D-12, 3.5D-12, 4.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.854953 1 C px 71 -5.854953 2 C px - 200 -5.161421 4 Br s 500 -5.161421 8 Br s - 125 4.362416 3 Br s 350 4.362416 6 Br s - 216 3.499421 4 Br px 516 -3.499421 8 Br px - 141 2.241493 3 Br px 366 -2.241493 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.794765D+00 Symmetry=eg - MO Center= 9.0D-13, 1.3D-12, -1.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.854953 1 C py 72 -5.854953 2 C py - 275 5.498590 5 Br s 425 5.498590 7 Br s - 292 3.714946 5 Br py 442 -3.714946 7 Br py - 125 -3.441254 3 Br s 350 -3.441254 6 Br s - 200 -2.057336 4 Br s 500 -2.057336 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.814417D+00 Symmetry=a1g - MO Center= 9.0D-13, -2.8D-13, -3.3D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.632360 1 C s 63 2.632360 2 C s - 32 -2.441356 1 C d 0 89 -2.441356 2 C d 0 - 7 1.079870 1 C s 64 1.079870 2 C s - 5 -0.932392 1 C s 62 -0.932392 2 C s - 240 0.919223 4 Br d 1 313 0.919223 5 Br d -1 - - Vector 279 Occ=0.000000D+00 E= 1.821901D+00 Symmetry=eg - MO Center= 5.4D-13, 5.6D-13, -1.9D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.985652 3 Br s 350 2.985652 6 Br s - 141 1.727626 3 Br px 142 -1.735520 3 Br py - 366 -1.727626 6 Br px 367 1.735520 6 Br py - 30 1.660138 1 C d -2 87 1.660138 2 C d -2 - 275 -1.517900 5 Br s 425 -1.517900 7 Br s - - Vector 280 Occ=0.000000D+00 E= 1.821901D+00 Symmetry=eg - MO Center= -5.0D-12, -4.4D-12, -5.2D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.600127 4 Br s 500 2.600127 8 Br s - 275 -2.571174 5 Br s 425 -2.571174 7 Br s - 216 -1.986707 4 Br px 516 1.986707 8 Br px - 292 -1.961266 5 Br py 442 1.961266 7 Br py - 34 -1.660138 1 C d 2 91 -1.660138 2 C d 2 - - Vector 281 Occ=0.000000D+00 E= 1.829919D+00 Symmetry=eu - MO Center= -1.7D-12, 3.2D-12, -1.3D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.097612 5 Br s 425 -2.097612 7 Br s - 18 1.651381 1 C py 75 1.651381 2 C py - 200 -1.437304 4 Br s 500 1.437304 8 Br s - 274 -1.299227 5 Br s 424 1.299227 7 Br s - 34 -1.104284 1 C d 2 91 1.104284 2 C d 2 - - Vector 282 Occ=0.000000D+00 E= 1.829919D+00 Symmetry=eu - MO Center= 5.2D-12, 2.5D-12, 1.2D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.040885 3 Br s 350 -2.040885 6 Br s - 17 1.651381 1 C px 74 1.651381 2 C px - 200 -1.592285 4 Br s 500 1.592285 8 Br s - 124 -1.264091 3 Br s 349 1.264091 6 Br s - 30 -1.104284 1 C d -2 87 1.104284 2 C d -2 - - Vector 283 Occ=0.000000D+00 E= 1.833001D+00 Symmetry=a1u - MO Center= 1.2D-12, -8.2D-13, -2.1D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.681345 3 Br d 2 391 0.681345 6 Br d 2 - 161 0.619595 3 Br d 2 386 -0.619595 6 Br d 2 - 237 -0.590062 4 Br d -2 312 0.590062 5 Br d -2 - 462 -0.590062 7 Br d -2 537 0.590062 8 Br d -2 - 232 0.536585 4 Br d -2 307 -0.536585 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.852311D+00 Symmetry=a2u - MO Center= -1.2D-13, -3.5D-13, 3.6D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.472919 1 C pz 73 10.472919 2 C pz - 7 -5.311435 1 C s 64 5.311435 2 C s - 32 -3.860949 1 C d 0 89 3.860949 2 C d 0 - 125 -2.889874 3 Br s 200 -2.889874 4 Br s - 275 -2.889874 5 Br s 350 2.889874 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.873262D+00 Symmetry=eu - MO Center= 1.9D-12, 7.3D-13, 5.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.741466 1 C px 71 3.741466 2 C px - 17 -2.904511 1 C px 74 -2.904511 2 C px - 216 2.812876 4 Br px 516 2.812876 8 Br px - 34 1.898443 1 C d 2 91 -1.898443 2 C d 2 - 141 1.900958 3 Br px 366 1.900958 6 Br px - - Vector 286 Occ=0.000000D+00 E= 1.873262D+00 Symmetry=eu - MO Center= -2.9D-11, -3.0D-12, 2.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.741466 1 C py 72 3.741466 2 C py - 18 -2.904511 1 C py 75 -2.904511 2 C py - 292 2.723353 5 Br py 442 2.723353 7 Br py - 142 2.080006 3 Br py 367 2.080006 6 Br py - 30 -1.898443 1 C d -2 87 1.898443 2 C d -2 - - Vector 287 Occ=0.000000D+00 E= 1.875869D+00 Symmetry=a2g - MO Center= 3.1D-11, 3.3D-12, 2.1D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.786956 3 Br d 2 391 0.786956 6 Br d 2 - 237 0.681524 4 Br d -2 312 -0.681524 5 Br d -2 - 462 -0.681524 7 Br d -2 537 0.681524 8 Br d -2 - 161 -0.616398 3 Br d 2 386 -0.616398 6 Br d 2 - 232 -0.533816 4 Br d -2 307 0.533816 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.965208D+00 Symmetry=eu - MO Center= -3.6D-14, -1.2D-13, 1.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 2.865956 3 Br s 349 -2.865956 6 Br s - 199 -2.145754 4 Br s 499 2.145754 8 Br s - 123 -1.947306 3 Br s 348 1.947306 6 Br s - 198 1.457956 4 Br s 498 -1.457956 8 Br s - 30 1.417498 1 C d -2 87 -1.417498 2 C d -2 - - Vector 289 Occ=0.000000D+00 E= 1.965208D+00 Symmetry=eu - MO Center= 3.9D-14, 4.5D-14, -3.7D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.893512 5 Br s 424 -2.893512 7 Br s - 199 -2.070469 4 Br s 499 2.070469 8 Br s - 273 -1.966029 5 Br s 423 1.966029 7 Br s - 34 1.417498 1 C d 2 91 -1.417498 2 C d 2 - 198 1.406803 4 Br s 498 -1.406803 8 Br s - - Vector 290 Occ=0.000000D+00 E= 2.039261D+00 Symmetry=a2u - MO Center= 9.8D-12, 1.9D-11, 5.6D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.297086 3 Br s 199 1.297086 4 Br s - 274 1.297086 5 Br s 349 -1.297086 6 Br s - 424 -1.297086 7 Br s 499 -1.297086 8 Br s - 6 1.144168 1 C s 63 -1.144168 2 C s - 123 -1.028717 3 Br s 198 -1.028717 4 Br s - - Vector 291 Occ=0.000000D+00 E= 2.045935D+00 Symmetry=eg - MO Center= 2.0D-13, 1.3D-13, 5.1D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.107500 1 C px 71 -4.107500 2 C px - 124 2.190669 3 Br s 349 2.190669 6 Br s - 15 -2.153602 1 C py 72 2.153602 2 C py - 123 -1.980322 3 Br s 348 -1.980322 6 Br s - 125 1.751992 3 Br s 350 1.751992 6 Br s - - Vector 292 Occ=0.000000D+00 E= 2.045935D+00 Symmetry=eg - MO Center= -9.7D-12, -1.9D-11, 2.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.107500 1 C py 72 -4.107500 2 C py - 292 2.332330 5 Br py 442 -2.332330 7 Br py - 274 2.238996 5 Br s 424 2.238996 7 Br s - 14 2.153602 1 C px 71 -2.153602 2 C px - 273 -2.024008 5 Br s 423 -2.024008 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.080325D+00 Symmetry=a1u - MO Center= 5.8D-14, -3.9D-14, -3.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.599978 1 C f -3 48 0.599978 1 C f 3 - 99 0.599978 2 C f -3 105 0.599978 2 C f 3 - 166 0.527057 3 Br d 2 391 -0.527057 6 Br d 2 - 237 0.456444 4 Br d -2 312 -0.456444 5 Br d -2 - 462 0.456444 7 Br d -2 537 -0.456444 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.103681D+00 Symmetry=a1g - MO Center= -4.4D-15, -8.6D-14, 1.4D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.258184 1 C s 64 7.258184 2 C s - 6 -3.863700 1 C s 63 -3.863700 2 C s - 124 -2.300096 3 Br s 199 -2.300096 4 Br s - 274 -2.300096 5 Br s 349 -2.300096 6 Br s - 424 -2.300096 7 Br s 499 -2.300096 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.152960D+00 Symmetry=eu - MO Center= 7.0D-14, -1.8D-14, -1.1D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.366670 1 C d 2 91 -2.366670 2 C d 2 - 275 0.946764 5 Br s 425 -0.946764 7 Br s - 31 -0.876512 1 C d -1 88 0.876512 2 C d -1 - 142 0.854659 3 Br py 367 0.854659 6 Br py - 217 0.827160 4 Br py 517 0.827160 8 Br py - - Vector 296 Occ=0.000000D+00 E= 2.152960D+00 Symmetry=eu - MO Center= 4.5D-14, 4.8D-14, -3.5D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.366670 1 C d -2 87 -2.366670 2 C d -2 - 125 0.981985 3 Br s 350 -0.981985 6 Br s - 291 0.957387 5 Br px 441 0.957387 7 Br px - 33 0.876512 1 C d 1 90 -0.876512 2 C d 1 - 143 -0.703896 3 Br pz 368 -0.703896 6 Br pz - - Vector 297 Occ=0.000000D+00 E= 2.165965D+00 Symmetry=eg - MO Center= -7.8D-13, -2.8D-13, -1.5D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.193753 1 C px 71 -7.193753 2 C px - 33 4.167169 1 C d 1 90 4.167169 2 C d 1 - 17 -2.512050 1 C px 74 2.512050 2 C px - 216 1.643911 4 Br px 516 -1.643911 8 Br px - 198 1.544010 4 Br s 498 1.544010 8 Br s - - Vector 298 Occ=0.000000D+00 E= 2.165965D+00 Symmetry=eg - MO Center= 1.7D-13, 3.0D-14, -1.8D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.193753 1 C py 72 -7.193753 2 C py - 31 -4.167169 1 C d -1 88 -4.167169 2 C d -1 - 18 -2.512050 1 C py 75 2.512050 2 C py - 292 1.659471 5 Br py 442 -1.659471 7 Br py - 273 -1.562938 5 Br s 423 -1.562938 7 Br s - - Vector 299 Occ=0.000000D+00 E= 2.194615D+00 Symmetry=a2u - MO Center= -3.0D-13, 4.2D-13, 3.2D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.220514 1 C s 64 -11.220514 2 C s - 16 -5.340770 1 C pz 73 -5.340770 2 C pz - 6 4.226860 1 C s 63 -4.226860 2 C s - 32 3.601406 1 C d 0 89 -3.601406 2 C d 0 - 19 -1.946844 1 C pz 76 -1.946844 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.210041D+00 Symmetry=a2g - MO Center= 7.2D-13, 4.5D-13, 4.5D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.592511 1 C f -3 48 0.592511 1 C f 3 - 99 -0.592511 2 C f -3 105 -0.592511 2 C f 3 - 166 0.379172 3 Br d 2 391 0.379172 6 Br d 2 - 217 -0.372959 4 Br py 291 -0.372959 5 Br px - 441 0.372959 7 Br px 517 0.372959 8 Br py - - Vector 301 Occ=0.000000D+00 E= 2.228534D+00 Symmetry=eu - MO Center= -2.8D-13, -6.0D-14, -2.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.523627 1 C d 2 91 -2.523627 2 C d 2 - 31 -1.090901 1 C d -1 88 1.090901 2 C d -1 - 141 0.892579 3 Br px 366 0.892579 6 Br px - 15 -0.849980 1 C py 72 -0.849980 2 C py - 166 0.842249 3 Br d 2 391 -0.842249 6 Br d 2 - - Vector 302 Occ=0.000000D+00 E= 2.228534D+00 Symmetry=eu - MO Center= -4.6D-13, -3.7D-13, -3.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.523627 1 C d -2 87 -2.523627 2 C d -2 - 291 1.121792 5 Br px 441 1.121792 7 Br px - 33 1.090901 1 C d 1 90 -1.090901 2 C d 1 - 217 -0.954956 4 Br py 517 -0.954956 8 Br py - 14 -0.849980 1 C px 71 -0.849980 2 C px - - Vector 303 Occ=0.000000D+00 E= 2.268303D+00 Symmetry=a2u - MO Center= -1.6D-13, 3.3D-14, -1.2D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 15.795051 1 C pz 73 15.795051 2 C pz - 7 -10.692901 1 C s 64 10.692901 2 C s - 6 -6.196231 1 C s 63 6.196231 2 C s - 32 -4.010133 1 C d 0 89 4.010133 2 C d 0 - 124 -1.944798 3 Br s 199 -1.944798 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.292083D+00 Symmetry=eg - MO Center= 1.7D-13, 2.4D-13, -4.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.268119 1 C py 75 -2.268119 2 C py - 31 2.208785 1 C d -1 88 2.208785 2 C d -1 - 15 -1.960600 1 C py 72 1.960600 2 C py - 30 1.363974 1 C d -2 87 1.363974 2 C d -2 - 275 1.359033 5 Br s 425 1.359033 7 Br s - - Vector 305 Occ=0.000000D+00 E= 2.292083D+00 Symmetry=eg - MO Center= 1.1D-13, -8.8D-14, -8.4D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.268119 1 C px 74 -2.268119 2 C px - 33 -2.208785 1 C d 1 90 -2.208785 2 C d 1 - 14 -1.960600 1 C px 71 1.960600 2 C px - 200 -1.373461 4 Br s 500 -1.373461 8 Br s - 34 -1.363974 1 C d 2 91 -1.363974 2 C d 2 - - Vector 306 Occ=0.000000D+00 E= 2.306095D+00 Symmetry=a1g - MO Center= 2.7D-13, -3.1D-14, -5.5D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.392034 1 C s 63 3.392034 2 C s - 16 2.461867 1 C pz 73 -2.461867 2 C pz - 7 2.448962 1 C s 64 2.448962 2 C s - 216 1.523711 4 Br px 292 -1.523711 5 Br py - 442 1.523711 7 Br py 516 -1.523711 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.321147D+00 Symmetry=a2u - MO Center= 7.0D-14, -2.4D-13, 3.7D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.667899 1 C s 63 -8.667899 2 C s - 16 -8.333302 1 C pz 73 -8.333302 2 C pz - 32 3.433739 1 C d 0 89 -3.433739 2 C d 0 - 5 -2.812571 1 C s 62 2.812571 2 C s - 124 1.674936 3 Br s 199 1.674936 4 Br s - - Vector 308 Occ=0.000000D+00 E= 2.351819D+00 Symmetry=eg - MO Center= 2.3D-13, -3.3D-13, 5.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.816831 1 C d 1 90 2.816831 2 C d 1 - 124 -2.101827 3 Br s 349 -2.101827 6 Br s - 125 -2.081480 3 Br s 350 -2.081480 6 Br s - 17 -2.018665 1 C px 74 2.018665 2 C px - 14 -2.008615 1 C px 71 2.008615 2 C px - - Vector 309 Occ=0.000000D+00 E= 2.351819D+00 Symmetry=eg - MO Center= -5.7D-14, 1.3D-13, 2.8D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.816831 1 C d -1 88 2.816831 2 C d -1 - 292 2.423077 5 Br py 442 -2.423077 7 Br py - 216 2.068071 4 Br px 516 -2.068071 8 Br px - 18 2.018665 1 C py 75 -2.018665 2 C py - 15 2.008615 1 C py 72 -2.008615 2 C py - - Vector 310 Occ=0.000000D+00 E= 2.438979D+00 Symmetry=eu - MO Center= 7.7D-14, -7.0D-14, 1.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.536386 1 C py 72 2.536386 2 C py - 34 2.451333 1 C d 2 91 -2.451333 2 C d 2 - 275 1.845287 5 Br s 425 -1.845287 7 Br s - 274 1.721239 5 Br s 424 -1.721239 7 Br s - 14 1.712444 1 C px 71 1.712444 2 C px - - Vector 311 Occ=0.000000D+00 E= 2.438979D+00 Symmetry=eu - MO Center= 2.9D-14, 1.3D-13, -3.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.536386 1 C px 71 2.536386 2 C px - 30 2.451333 1 C d -2 87 -2.451333 2 C d -2 - 125 1.916213 3 Br s 350 -1.916213 6 Br s - 124 1.787397 3 Br s 349 -1.787397 6 Br s - 15 -1.712444 1 C py 72 -1.712444 2 C py - - Vector 312 Occ=0.000000D+00 E= 2.488494D+00 Symmetry=eg - MO Center= 6.7D-14, -1.4D-13, -3.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.077007 1 C px 71 -3.077007 2 C px - 15 -2.382326 1 C py 72 2.382326 2 C py - 125 2.335785 3 Br s 350 2.335785 6 Br s - 124 2.129781 3 Br s 349 2.129781 6 Br s - 30 1.879354 1 C d -2 87 1.879354 2 C d -2 - - Vector 313 Occ=0.000000D+00 E= 2.488494D+00 Symmetry=eg - MO Center= 7.2D-14, 5.4D-14, -9.9D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.077007 1 C py 72 -3.077007 2 C py - 14 2.382326 1 C px 71 -2.382326 2 C px - 292 2.377652 5 Br py 442 -2.377652 7 Br py - 275 2.171459 5 Br s 425 2.171459 7 Br s - 216 2.050627 4 Br px 516 -2.050627 8 Br px - - Vector 314 Occ=0.000000D+00 E= 2.499281D+00 Symmetry=a1g - MO Center= 0.0D+00, -6.6D-15, 1.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.460820 1 C s 63 2.460820 2 C s - 32 -2.310629 1 C d 0 89 -2.310629 2 C d 0 - 16 2.150210 1 C pz 73 -2.150210 2 C pz - 13 -1.687924 1 C pz 70 1.687924 2 C pz - 19 1.144754 1 C pz 76 -1.144754 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.532161D+00 Symmetry=a1g - MO Center= -1.2D-11, 2.9D-12, -7.0D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.235248 1 C s 63 7.235248 2 C s - 16 3.186358 1 C pz 73 -3.186358 2 C pz - 5 -2.776119 1 C s 62 -2.776119 2 C s - 7 2.382255 1 C s 64 2.382255 2 C s - 32 -2.312460 1 C d 0 89 -2.312460 2 C d 0 - - Vector 316 Occ=0.000000D+00 E= 2.541732D+00 Symmetry=eu - MO Center= 2.5D-13, 4.0D-13, -1.4D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.405099 1 C py 72 5.405099 2 C py - 292 3.949082 5 Br py 442 3.949082 7 Br py - 275 3.745031 5 Br s 425 -3.745031 7 Br s - 14 3.640974 1 C px 71 3.640974 2 C px - 216 3.193066 4 Br px 516 3.193066 8 Br px - - Vector 317 Occ=0.000000D+00 E= 2.541732D+00 Symmetry=eu - MO Center= 2.0D-12, -1.5D-12, -7.3D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.405099 1 C px 71 5.405099 2 C px - 125 3.886769 3 Br s 350 -3.886769 6 Br s - 15 -3.640974 1 C py 72 -3.640974 2 C py - 142 -3.030399 3 Br py 367 -3.030399 6 Br py - 141 2.916509 3 Br px 366 2.916509 6 Br px - - Vector 318 Occ=0.000000D+00 E= 2.544085D+00 Symmetry=a1u - MO Center= -2.5D-13, -6.4D-14, -1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.236141 3 Br g 2 412 -0.236141 6 Br g 2 - 258 0.204504 4 Br g -2 333 -0.204504 5 Br g -2 - 483 0.204504 7 Br g -2 558 -0.204504 8 Br g -2 - 167 0.201469 3 Br f -3 173 0.201469 3 Br f 3 - 242 0.201469 4 Br f -3 248 0.201469 4 Br f 3 - - Vector 319 Occ=0.000000D+00 E= 2.562400D+00 Symmetry=eu - MO Center= 5.5D-12, -4.2D-12, -2.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.448160 1 C px 71 2.448160 2 C px - 125 2.248647 3 Br s 350 -2.248647 6 Br s - 15 -1.649141 1 C py 72 -1.649141 2 C py - 142 -1.602756 3 Br py 367 -1.602756 6 Br py - 141 1.568188 3 Br px 366 1.568188 6 Br px - - Vector 320 Occ=0.000000D+00 E= 2.562400D+00 Symmetry=eu - MO Center= 1.7D-12, 2.5D-12, -1.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.448160 1 C py 72 2.448160 2 C py - 275 2.166641 5 Br s 425 -2.166641 7 Br s - 292 2.097552 5 Br py 442 2.097552 7 Br py - 200 -1.728130 4 Br s 500 1.728130 8 Br s - 216 1.686156 4 Br px 516 1.686156 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.588863D+00 Symmetry=a2g - MO Center= -2.7D-13, -6.4D-14, 5.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258585 3 Br g 2 412 0.258585 6 Br g 2 - 258 0.223941 4 Br g -2 333 -0.223941 5 Br g -2 - 483 -0.223941 7 Br g -2 558 0.223941 8 Br g -2 - 181 0.195178 3 Br g -4 406 0.195178 6 Br g -4 - 167 0.168905 3 Br f -3 173 0.168905 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.597451D+00 Symmetry=eg - MO Center= -8.9D-12, -1.9D-12, -1.8D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.173916 1 C px 71 -3.173916 2 C px - 216 2.208883 4 Br px 516 -2.208883 8 Br px - 199 -1.826453 4 Br s 499 -1.826453 8 Br s - 200 -1.668062 4 Br s 500 -1.668062 8 Br s - 198 1.615035 4 Br s 498 1.615035 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.597451D+00 Symmetry=eg - MO Center= -2.4D-13, -3.9D-12, 1.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.173916 1 C py 72 -3.173916 2 C py - 292 2.038230 5 Br py 442 -2.038230 7 Br py - 274 1.690119 5 Br s 424 1.690119 7 Br s - 275 1.543551 5 Br s 425 1.543551 7 Br s - 273 -1.494481 5 Br s 423 -1.494481 7 Br s - - Vector 324 Occ=0.000000D+00 E= 2.600237D+00 Symmetry=a1g - MO Center= -4.5D-13, -1.8D-13, -3.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.608468 1 C s 62 0.608468 2 C s - 32 -0.456776 1 C d 0 89 -0.456776 2 C d 0 - 19 0.337768 1 C pz 76 -0.337768 2 C pz - 45 0.302171 1 C f 0 102 -0.302171 2 C f 0 - 6 -0.291967 1 C s 10 -0.293366 1 C pz - - Vector 325 Occ=0.000000D+00 E= 2.611837D+00 Symmetry=a1u - MO Center= -1.9D-13, -1.1D-13, -3.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.258360 3 Br f 2 397 0.258360 6 Br f 2 - 259 0.242927 4 Br g -1 336 -0.242927 5 Br g 1 - 486 0.242927 7 Br g 1 559 -0.242927 8 Br g -1 - 243 0.223746 4 Br f -2 318 -0.223746 5 Br f -2 - 468 -0.223746 7 Br f -2 543 0.223746 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.625084D+00 Symmetry=a2u - MO Center= 5.6D-12, 3.2D-12, 6.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.434990 1 C pz 73 9.434990 2 C pz - 7 -3.983140 1 C s 64 3.983140 2 C s - 32 -3.338869 1 C d 0 89 3.338869 2 C d 0 - 216 2.149556 4 Br px 292 -2.149556 5 Br py - 442 -2.149556 7 Br py 516 2.149556 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.633133D+00 Symmetry=eu - MO Center= -7.4D-12, 8.2D-13, -6.5D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.485644 1 C py 72 1.485644 2 C py - 274 1.010190 5 Br s 424 -1.010190 7 Br s - 14 1.000766 1 C px 71 1.000766 2 C px - 292 0.976961 5 Br py 442 0.976961 7 Br py - 199 -0.805735 4 Br s 499 0.805735 8 Br s - - Vector 328 Occ=0.000000D+00 E= 2.633133D+00 Symmetry=eu - MO Center= -3.8D-12, -7.3D-12, -8.4D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.485644 1 C px 71 1.485644 2 C px - 124 1.048424 3 Br s 349 -1.048424 6 Br s - 15 -1.000766 1 C py 72 -1.000766 2 C py - 123 -0.797166 3 Br s 348 0.797166 6 Br s - 141 0.748878 3 Br px 366 0.748878 6 Br px - - Vector 329 Occ=0.000000D+00 E= 2.638062D+00 Symmetry=eg - MO Center= 5.8D-12, 8.2D-12, 1.5D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.970444 1 C px 71 -0.970444 2 C px - 17 0.606923 1 C px 74 -0.606923 2 C px - 200 -0.539156 4 Br s 500 -0.539156 8 Br s - 125 0.509897 3 Br s 350 0.509897 6 Br s - 216 0.468632 4 Br px 516 -0.468632 8 Br px - - Vector 330 Occ=0.000000D+00 E= 2.638062D+00 Symmetry=eg - MO Center= 3.7D-12, -1.9D-12, -3.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.970444 1 C py 72 -0.970444 2 C py - 18 0.606923 1 C py 75 -0.606923 2 C py - 275 0.605671 5 Br s 425 0.605671 7 Br s - 292 0.528679 5 Br py 442 -0.528679 7 Br py - 274 0.491490 5 Br s 424 0.491490 7 Br s - - Vector 331 Occ=0.000000D+00 E= 2.640491D+00 Symmetry=a2g - MO Center= -3.3D-12, -1.6D-12, -7.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 -0.224697 4 Br g -1 336 0.224697 5 Br g 1 - 486 0.224697 7 Br g 1 559 -0.224697 8 Br g -1 - 244 0.211126 4 Br f -1 321 -0.211126 5 Br f 1 - 471 0.211126 7 Br f 1 544 -0.211126 8 Br f -1 - 184 0.164490 3 Br g -1 186 -0.164490 3 Br g 1 - - Vector 332 Occ=0.000000D+00 E= 2.641340D+00 Symmetry=eg - MO Center= -1.9D-12, -5.2D-13, -2.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.513223 1 C py 72 -0.513223 2 C py - 14 -0.337613 1 C px 71 0.337613 2 C px - 243 0.268562 4 Br f -2 543 -0.268562 8 Br f -2 - 337 -0.252072 5 Br g 2 487 -0.252072 7 Br g 2 - 183 0.241753 3 Br g -2 408 0.241753 6 Br g -2 - - Vector 333 Occ=0.000000D+00 E= 2.641340D+00 Symmetry=eg - MO Center= -3.0D-12, 2.5D-12, -1.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.513223 1 C px 71 -0.513223 2 C px - 15 0.337613 1 C py 72 -0.337613 2 C py - 172 -0.323091 3 Br f 2 397 0.323091 6 Br f 2 - 187 0.288314 3 Br g 2 412 0.288314 6 Br g 2 - 333 0.261682 5 Br g -2 483 0.261682 7 Br g -2 - - Vector 334 Occ=0.000000D+00 E= 2.646520D+00 Symmetry=eu - MO Center= -5.7D-12, 5.2D-12, 2.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.456960 1 C d -2 87 -0.456960 2 C d -2 - 124 0.452347 3 Br s 349 -0.452347 6 Br s - 336 0.345238 5 Br g 1 486 -0.345238 7 Br g 1 - 123 -0.310653 3 Br s 348 0.310653 6 Br s - 199 -0.302566 4 Br s 499 0.302566 8 Br s - - Vector 335 Occ=0.000000D+00 E= 2.646520D+00 Symmetry=eu - MO Center= -4.7D-12, -8.2D-12, 7.3D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.456960 1 C d 2 91 -0.456960 2 C d 2 - 274 0.435849 5 Br s 424 -0.435849 7 Br s - 199 -0.347638 4 Br s 499 0.347638 8 Br s - 273 -0.299323 5 Br s 423 0.299323 7 Br s - 184 -0.291911 3 Br g -1 409 0.291911 6 Br g -1 - - Vector 336 Occ=0.000000D+00 E= 2.646776D+00 Symmetry=a1g - MO Center= 1.0D-11, 3.5D-12, -1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.597297 1 C s 64 0.597297 2 C s - 5 -0.386158 1 C s 62 -0.386158 2 C s - 32 0.360946 1 C d 0 89 0.360946 2 C d 0 - 185 0.305518 3 Br g 0 260 0.305518 4 Br g 0 - 335 0.305518 5 Br g 0 410 0.305518 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.658397D+00 Symmetry=eg - MO Center= 8.5D-13, -1.9D-12, 8.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 -0.274404 5 Br g 1 486 -0.274404 7 Br g 1 - 259 -0.261504 4 Br g -1 559 -0.261504 8 Br g -1 - 124 0.259634 3 Br s 321 0.260546 5 Br f 1 - 349 0.259634 6 Br s 471 -0.260546 7 Br f 1 - 244 0.248049 4 Br f -1 544 -0.248049 8 Br f -1 - - Vector 338 Occ=0.000000D+00 E= 2.658397D+00 Symmetry=eg - MO Center= -7.0D-13, 1.7D-12, -1.1D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.231390 5 Br s 424 0.231390 7 Br s - 186 -0.219916 3 Br g 1 411 -0.219916 6 Br g 1 - 199 -0.218310 4 Br s 499 -0.218310 8 Br s - 184 0.213555 3 Br g -1 409 0.213555 6 Br g -1 - 171 0.209330 3 Br f 1 396 -0.209330 6 Br f 1 - - Vector 339 Occ=0.000000D+00 E= 2.661631D+00 Symmetry=a1u - MO Center= 3.3D-12, -2.5D-12, -1.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.291876 4 Br f -1 321 -0.291876 5 Br f 1 - 471 -0.291876 7 Br f 1 544 0.291876 8 Br f -1 - 169 -0.213668 3 Br f -1 171 0.213668 3 Br f 1 - 394 -0.213668 6 Br f -1 396 0.213668 6 Br f 1 - 187 -0.195257 3 Br g 2 412 0.195257 6 Br g 2 - - Vector 340 Occ=0.000000D+00 E= 2.665844D+00 Symmetry=a2u - MO Center= 2.6D-12, 6.7D-13, 2.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.094648 1 C s 64 -4.094648 2 C s - 16 -2.964930 1 C pz 73 -2.964930 2 C pz - 6 -1.375046 1 C s 63 1.375046 2 C s - 5 0.820859 1 C s 62 -0.820859 2 C s - 32 0.806296 1 C d 0 89 -0.806296 2 C d 0 - - Vector 341 Occ=0.000000D+00 E= 2.669687D+00 Symmetry=eu - MO Center= 1.1D-12, 4.7D-13, 1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.386407 5 Br s 425 -2.386407 7 Br s - 15 1.923204 1 C py 72 1.923204 2 C py - 200 -1.903475 4 Br s 500 1.903475 8 Br s - 292 1.703579 5 Br py 442 1.703579 7 Br py - 216 1.387391 4 Br px 516 1.387391 8 Br px - - Vector 342 Occ=0.000000D+00 E= 2.669687D+00 Symmetry=eu - MO Center= -6.2D-13, 1.6D-12, 2.0D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.476765 3 Br s 350 -2.476765 6 Br s - 14 1.923204 1 C px 71 1.923204 2 C px - 200 -1.656614 4 Br s 500 1.656614 8 Br s - 142 -1.314164 3 Br py 367 -1.314164 6 Br py - 15 -1.295588 1 C py 72 -1.295588 2 C py - - Vector 343 Occ=0.000000D+00 E= 2.677636D+00 Symmetry=a2g - MO Center= 1.2D-12, 7.6D-13, -1.1D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.283703 4 Br g -1 336 -0.283703 5 Br g 1 - 486 -0.283703 7 Br g 1 559 0.283703 8 Br g -1 - 184 -0.207685 3 Br g -1 186 0.207685 3 Br g 1 - 409 -0.207685 6 Br g -1 411 0.207685 6 Br g 1 - 187 -0.193478 3 Br g 2 412 -0.193478 6 Br g 2 - - Vector 344 Occ=0.000000D+00 E= 2.683770D+00 Symmetry=eu - MO Center= 7.5D-13, -1.1D-13, -1.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.092700 5 Br s 425 -1.092700 7 Br s - 34 0.917650 1 C d 2 91 -0.917650 2 C d 2 - 200 -0.871544 4 Br s 500 0.871544 8 Br s - 18 0.659605 1 C py 75 0.659605 2 C py - 292 0.603907 5 Br py 293 -0.601929 5 Br pz - - Vector 345 Occ=0.000000D+00 E= 2.683770D+00 Symmetry=eu - MO Center= -2.6D-13, 9.5D-13, 4.8D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.134057 3 Br s 350 -1.134057 6 Br s - 30 0.917650 1 C d -2 87 -0.917650 2 C d -2 - 200 -0.758555 4 Br s 500 0.758555 8 Br s - 17 0.659605 1 C px 74 0.659605 2 C px - 143 -0.624711 3 Br pz 368 -0.624711 6 Br pz - - Vector 346 Occ=0.000000D+00 E= 2.689542D+00 Symmetry=a2u - MO Center= 4.3D-13, 3.1D-13, -1.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.050857 1 C s 64 -1.050857 2 C s - 16 0.880667 1 C pz 73 0.880667 2 C pz - 124 -0.875571 3 Br s 199 -0.875571 4 Br s - 274 -0.875571 5 Br s 349 0.875571 6 Br s - 424 0.875571 7 Br s 499 0.875571 8 Br s - - Vector 347 Occ=0.000000D+00 E= 2.694334D+00 Symmetry=eg - MO Center= -1.3D-10, -8.9D-11, -3.0D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.351933 1 C py 75 -1.351933 2 C py - 15 -1.045658 1 C py 72 1.045658 2 C py - 17 -0.922405 1 C px 74 0.922405 2 C px - 14 0.713438 1 C px 71 -0.713438 2 C px - 30 0.487850 1 C d -2 87 0.487850 2 C d -2 - - Vector 348 Occ=0.000000D+00 E= 2.694334D+00 Symmetry=eg - MO Center= -2.1D-12, 1.8D-12, 5.1D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.351933 1 C px 74 -1.351933 2 C px - 14 -1.045658 1 C px 71 1.045658 2 C px - 18 0.922405 1 C py 75 -0.922405 2 C py - 15 -0.713438 1 C py 72 0.713438 2 C py - 34 -0.487850 1 C d 2 91 -0.487850 2 C d 2 - - Vector 349 Occ=0.000000D+00 E= 2.696780D+00 Symmetry=a1u - MO Center= 1.3D-10, 8.6D-11, 1.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.340059 4 Br f -1 321 -0.340059 5 Br f 1 - 471 -0.340059 7 Br f 1 544 0.340059 8 Br f -1 - 169 -0.248940 3 Br f -1 171 0.248940 3 Br f 1 - 394 -0.248940 6 Br f -1 396 0.248940 6 Br f 1 - 259 -0.232616 4 Br g -1 336 0.232616 5 Br g 1 - - Vector 350 Occ=0.000000D+00 E= 2.732791D+00 Symmetry=eu - MO Center= -2.8D-11, 3.0D-11, 3.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.332723 3 Br s 350 -2.332723 6 Br s - 14 1.947768 1 C px 71 1.947768 2 C px - 200 -1.560365 4 Br s 500 1.560365 8 Br s - 30 1.364704 1 C d -2 87 -1.364704 2 C d -2 - 15 -1.312008 1 C py 72 -1.312008 2 C py - - Vector 351 Occ=0.000000D+00 E= 2.732791D+00 Symmetry=eu - MO Center= 1.3D-12, 2.6D-13, 1.4D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.247675 5 Br s 425 -2.247675 7 Br s - 15 1.947768 1 C py 72 1.947768 2 C py - 200 -1.792720 4 Br s 500 1.792720 8 Br s - 292 1.490032 5 Br py 442 1.490032 7 Br py - 34 1.364704 1 C d 2 91 -1.364704 2 C d 2 - - Vector 352 Occ=0.000000D+00 E= 2.732918D+00 Symmetry=eg - MO Center= -7.2D-12, -1.4D-11, -3.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.047342 1 C d 1 90 1.047342 2 C d 1 - 199 0.842444 4 Br s 499 0.842444 8 Br s - 198 -0.558756 4 Br s 498 -0.558756 8 Br s - 124 -0.423778 3 Br s 349 -0.423778 6 Br s - 274 -0.418665 5 Br s 424 -0.418665 7 Br s - - Vector 353 Occ=0.000000D+00 E= 2.732918D+00 Symmetry=eg - MO Center= 3.9D-11, -1.9D-11, -1.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.047342 1 C d -1 88 1.047342 2 C d -1 - 124 -0.728102 3 Br s 274 0.731054 5 Br s - 349 -0.728102 6 Br s 424 0.731054 7 Br s - 123 0.482918 3 Br s 273 -0.484876 5 Br s - 348 0.482918 6 Br s 423 -0.484876 7 Br s - - Vector 354 Occ=0.000000D+00 E= 2.740525D+00 Symmetry=a1g - MO Center= -1.5D-12, 1.2D-12, 5.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.064602 1 C s 64 4.064602 2 C s - 16 1.814418 1 C pz 73 -1.814418 2 C pz - 6 1.770501 1 C s 63 1.770501 2 C s - 125 -1.699113 3 Br s 200 -1.699113 4 Br s - 275 -1.699113 5 Br s 350 -1.699113 6 Br s - - Vector 355 Occ=0.000000D+00 E= 2.741400D+00 Symmetry=eu - MO Center= 4.3D-14, -1.5D-13, -5.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.117453 5 Br s 425 -1.117453 7 Br s - 200 -0.891286 4 Br s 500 0.891286 8 Br s - 15 0.803317 1 C py 72 0.803317 2 C py - 292 0.749767 5 Br py 442 0.749767 7 Br py - 34 0.656518 1 C d 2 91 -0.656518 2 C d 2 - - Vector 356 Occ=0.000000D+00 E= 2.741400D+00 Symmetry=eu - MO Center= -9.3D-13, 1.0D-12, -2.3D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.159746 3 Br s 350 -1.159746 6 Br s - 14 0.803317 1 C px 71 0.803317 2 C px - 200 -0.775739 4 Br s 500 0.775739 8 Br s - 30 0.656518 1 C d -2 87 -0.656518 2 C d -2 - 141 0.583237 3 Br px 143 -0.581725 3 Br pz - - Vector 357 Occ=0.000000D+00 E= 2.757967D+00 Symmetry=eg - MO Center= -5.2D-11, -2.3D-11, 6.1D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.881870 4 Br s 500 2.881870 8 Br s - 17 -2.289882 1 C px 74 2.289882 2 C px - 216 -1.899410 4 Br px 516 1.899410 8 Br px - 33 1.836224 1 C d 1 90 1.836224 2 C d 1 - 275 -1.827645 5 Br s 425 -1.827645 7 Br s - - Vector 358 Occ=0.000000D+00 E= 2.757967D+00 Symmetry=eg - MO Center= 4.7D-13, 1.6D-13, 1.2D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.719040 3 Br s 350 2.719040 6 Br s - 18 -2.289882 1 C py 75 2.289882 2 C py - 275 -2.272506 5 Br s 425 -2.272506 7 Br s - 31 -1.836224 1 C d -1 88 -1.836224 2 C d -1 - 15 -1.757600 1 C py 72 1.757600 2 C py - - Vector 359 Occ=0.000000D+00 E= 2.758457D+00 Symmetry=a2u - MO Center= 5.3D-11, 2.3D-11, -3.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.416202 1 C pz 73 2.416202 2 C pz - 125 -1.348183 3 Br s 200 -1.348183 4 Br s - 275 -1.348183 5 Br s 350 1.348183 6 Br s - 425 1.348183 7 Br s 500 1.348183 8 Br s - 19 0.950758 1 C pz 76 0.950758 2 C pz - - Vector 360 Occ=0.000000D+00 E= 2.772957D+00 Symmetry=eg - MO Center= -6.7D-14, -7.4D-15, 1.7D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.047066 1 C px 71 -1.047066 2 C px - 17 -0.880768 1 C px 74 0.880768 2 C px - 199 -0.833203 4 Br s 499 -0.833203 8 Br s - 124 0.690651 3 Br s 349 0.690651 6 Br s - 198 0.572597 4 Br s 498 0.572597 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.772957D+00 Symmetry=eg - MO Center= 1.2D-13, -1.6D-13, 4.3D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.047066 1 C py 72 -1.047066 2 C py - 18 -0.880768 1 C py 75 0.880768 2 C py - 274 0.879797 5 Br s 424 0.879797 7 Br s - 273 -0.604618 5 Br s 423 -0.604618 7 Br s - 124 -0.563353 3 Br s 349 -0.563353 6 Br s - - Vector 362 Occ=0.000000D+00 E= 2.792386D+00 Symmetry=a1g - MO Center= 4.2D-13, 1.9D-13, -2.9D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.430515 1 C s 64 3.430515 2 C s - 125 -1.387606 3 Br s 200 -1.387606 4 Br s - 275 -1.387606 5 Br s 350 -1.387606 6 Br s - 425 -1.387606 7 Br s 500 -1.387606 8 Br s - 16 1.135355 1 C pz 73 -1.135355 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.814207D+00 Symmetry=eu - MO Center= -8.9D-14, 1.4D-13, 2.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.868144 1 C py 72 1.868144 2 C py - 34 -1.484496 1 C d 2 91 1.484496 2 C d 2 - 275 1.406037 5 Br s 425 -1.406037 7 Br s - 14 1.258414 1 C px 71 1.258414 2 C px - 200 -1.121460 4 Br s 500 1.121460 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.814207D+00 Symmetry=eu - MO Center= -1.4D-14, 9.9D-14, 4.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.868144 1 C px 71 1.868144 2 C px - 30 -1.484496 1 C d -2 87 1.484496 2 C d -2 - 125 1.459251 3 Br s 350 -1.459251 6 Br s - 15 -1.258414 1 C py 72 -1.258414 2 C py - 291 -1.027388 5 Br px 441 -1.027388 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.818077D+00 Symmetry=a1u - MO Center= -4.2D-11, 2.4D-11, -3.9D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.432917 3 Br f 2 397 0.432917 6 Br f 2 - 243 0.374917 4 Br f -2 318 -0.374917 5 Br f -2 - 468 -0.374917 7 Br f -2 543 0.374917 8 Br f -2 - 179 -0.290921 3 Br f 2 404 -0.290921 6 Br f 2 - 250 -0.251945 4 Br f -2 325 0.251945 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.827979D+00 Symmetry=eg - MO Center= 3.9D-11, -2.4D-11, -2.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.510017 1 C py 72 -2.510017 2 C py - 31 -1.724651 1 C d -1 88 -1.724651 2 C d -1 - 34 1.537471 1 C d 2 91 1.537471 2 C d 2 - 14 1.480213 1 C px 71 -1.480213 2 C px - 33 1.017065 1 C d 1 90 1.017065 2 C d 1 - - Vector 367 Occ=0.000000D+00 E= 2.827979D+00 Symmetry=eg - MO Center= -4.2D-13, -5.2D-13, -1.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.510017 1 C px 71 -2.510017 2 C px - 33 1.724651 1 C d 1 90 1.724651 2 C d 1 - 30 1.537471 1 C d -2 87 1.537471 2 C d -2 - 15 -1.480213 1 C py 72 1.480213 2 C py - 31 1.017065 1 C d -1 88 1.017065 2 C d -1 - - Vector 368 Occ=0.000000D+00 E= 2.829954D+00 Symmetry=a2g - MO Center= -3.0D-13, -4.9D-14, 3.9D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.385662 3 Br f 2 397 -0.385662 6 Br f 2 - 243 0.333993 4 Br f -2 318 -0.333993 5 Br f -2 - 468 0.333993 7 Br f -2 543 -0.333993 8 Br f -2 - 179 -0.275165 3 Br f 2 404 0.275165 6 Br f 2 - 244 -0.264661 4 Br f -1 321 0.264661 5 Br f 1 - - Vector 369 Occ=0.000000D+00 E= 2.848602D+00 Symmetry=a2u - MO Center= 9.3D-13, -5.2D-13, 3.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.823474 1 C pz 73 17.823474 2 C pz - 7 -12.984638 1 C s 64 12.984638 2 C s - 32 -5.118207 1 C d 0 89 5.118207 2 C d 0 - 6 -4.850669 1 C s 63 4.850669 2 C s - 216 2.243679 4 Br px 292 -2.243679 5 Br py - - Vector 370 Occ=0.000000D+00 E= 2.862870D+00 Symmetry=eu - MO Center= 8.4D-13, -2.6D-13, 1.8D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.563446 1 C py 72 4.563446 2 C py - 275 4.516306 5 Br s 425 -4.516306 7 Br s - 200 -3.602256 4 Br s 500 3.602256 8 Br s - 292 3.580329 5 Br py 442 3.580329 7 Br py - 14 3.074072 1 C px 71 3.074072 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.862870D+00 Symmetry=eu - MO Center= 1.4D-12, 1.3D-12, 5.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.687254 3 Br s 350 -4.687254 6 Br s - 14 4.563446 1 C px 71 4.563446 2 C px - 200 -3.135218 4 Br s 500 3.135218 8 Br s - 15 -3.074072 1 C py 72 -3.074072 2 C py - 142 -2.751175 3 Br py 367 -2.751175 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.865159D+00 Symmetry=eu - MO Center= -3.6D-13, 1.7D-13, -1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.975552 1 C d 2 91 -0.975552 2 C d 2 - 292 0.912410 5 Br py 442 0.912410 7 Br py - 275 0.889048 5 Br s 425 -0.889048 7 Br s - 15 0.856551 1 C py 72 0.856551 2 C py - 200 -0.709111 4 Br s 216 0.712514 4 Br px - - Vector 373 Occ=0.000000D+00 E= 2.865159D+00 Symmetry=eu - MO Center= 1.2D-13, -2.8D-13, -2.2D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.975552 1 C d -2 87 -0.975552 2 C d -2 - 125 0.922698 3 Br s 350 -0.922698 6 Br s - 14 0.856551 1 C px 71 0.856551 2 C px - 141 0.722723 3 Br px 366 0.722723 6 Br px - 142 -0.682630 3 Br py 367 -0.682630 6 Br py - - Vector 374 Occ=0.000000D+00 E= 2.880463D+00 Symmetry=eg - MO Center= 1.0D-13, 5.5D-13, 2.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.339215 3 Br s 350 1.339215 6 Br s - 14 0.978928 1 C px 71 -0.978928 2 C px - 15 -0.880946 1 C py 72 0.880946 2 C py - 142 -0.766991 3 Br py 367 0.766991 6 Br py - 141 0.757249 3 Br px 366 -0.757249 6 Br px - - Vector 375 Occ=0.000000D+00 E= 2.880463D+00 Symmetry=eg - MO Center= 1.0D-12, 4.2D-13, 1.8D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.195070 5 Br s 425 -1.195070 7 Br s - 200 1.124518 4 Br s 500 1.124518 8 Br s - 15 -0.978928 1 C py 72 0.978928 2 C py - 292 -0.944398 5 Br py 442 0.944398 7 Br py - 216 -0.892640 4 Br px 516 0.892640 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.914546D+00 Symmetry=a2g - MO Center= -3.1D-13, 8.5D-14, -1.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.337013 3 Br f 2 397 -0.337013 6 Br f 2 - 243 0.291861 4 Br f -2 318 -0.291861 5 Br f -2 - 468 0.291861 7 Br f -2 543 -0.291861 8 Br f -2 - 244 0.269300 4 Br f -1 321 -0.269300 5 Br f 1 - 471 0.269300 7 Br f 1 544 -0.269300 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.928180D+00 Symmetry=a1g - MO Center= 2.2D-13, -9.6D-14, -2.2D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.032282 1 C d 0 89 3.032282 2 C d 0 - 6 -1.823800 1 C s 63 -1.823800 2 C s - 16 -1.305531 1 C pz 73 1.305531 2 C pz - 7 -0.840064 1 C s 64 -0.840064 2 C s - 45 -0.790199 1 C f 0 102 0.790199 2 C f 0 - - Vector 378 Occ=0.000000D+00 E= 2.937939D+00 Symmetry=a2u - MO Center= -5.6D-13, -3.5D-13, -3.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.458206 1 C pz 73 4.458206 2 C pz - 7 3.697188 1 C s 64 -3.697188 2 C s - 6 -2.098376 1 C s 63 2.098376 2 C s - 32 -1.781108 1 C d 0 89 1.781108 2 C d 0 - 125 -1.380114 3 Br s 200 -1.380114 4 Br s - - Vector 379 Occ=0.000000D+00 E= 2.982075D+00 Symmetry=eu - MO Center= 1.0D-12, 3.4D-13, 7.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.214953 1 C px 71 4.214953 2 C px - 216 2.512882 4 Br px 516 2.512882 8 Br px - 200 -2.298507 4 Br s 500 2.298507 8 Br s - 199 -1.785431 4 Br s 499 1.785431 8 Br s - 125 1.671310 3 Br s 350 -1.671310 6 Br s - - Vector 380 Occ=0.000000D+00 E= 2.982075D+00 Symmetry=eu - MO Center= 1.1D-12, 1.6D-13, -4.6D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.214953 1 C py 72 4.214953 2 C py - 292 2.505645 5 Br py 442 2.505645 7 Br py - 275 2.291975 5 Br s 425 -2.291975 7 Br s - 274 1.780357 5 Br s 424 -1.780357 7 Br s - 125 -1.689156 3 Br s 350 1.689156 6 Br s - - Vector 381 Occ=0.000000D+00 E= 3.012079D+00 Symmetry=eg - MO Center= 6.4D-13, -3.4D-13, 1.2D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.236521 1 C px 71 -7.236521 2 C px - 15 5.543039 1 C py 72 -5.543039 2 C py - 216 4.116651 4 Br px 516 -4.116651 8 Br px - 200 -3.896302 4 Br s 500 -3.896302 8 Br s - 292 3.544570 5 Br py 442 -3.544570 7 Br py - - Vector 382 Occ=0.000000D+00 E= 3.012079D+00 Symmetry=eg - MO Center= -1.4D-12, -6.6D-14, 3.7D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.236521 1 C py 72 -7.236521 2 C py - 14 -5.543039 1 C px 71 5.543039 2 C px - 125 -4.179313 3 Br s 350 -4.179313 6 Br s - 141 -3.235228 3 Br px 366 3.235228 6 Br px - 142 3.201960 3 Br py 367 -3.201960 6 Br py - - Vector 383 Occ=0.000000D+00 E= 3.064028D+00 Symmetry=a1u - MO Center= -1.4D-13, -4.5D-14, -4.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.307359 4 Br py 285 0.307359 5 Br px - 435 0.307359 7 Br px 511 0.307359 8 Br py - 167 0.277768 3 Br f -3 173 0.277768 3 Br f 3 - 242 0.277768 4 Br f -3 248 0.277768 4 Br f 3 - 317 0.277768 5 Br f -3 323 0.277768 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.117057D+00 Symmetry=a1g - MO Center= -1.8D-12, -1.4D-13, 2.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.397784 1 C pz 73 -2.397784 2 C pz - 6 2.107304 1 C s 63 2.107304 2 C s - 13 -1.396327 1 C pz 70 1.396327 2 C pz - 32 -0.552032 1 C d 0 89 -0.552032 2 C d 0 - 45 0.442128 1 C f 0 102 -0.442128 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.122571D+00 Symmetry=eu - MO Center= -2.8D-12, -3.7D-12, -1.4D-11, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.787491 1 C px 71 11.787491 2 C px - 216 7.549619 4 Br px 516 7.549619 8 Br px - 200 -6.730108 4 Br s 500 6.730108 8 Br s - 199 -5.640842 4 Br s 499 5.640842 8 Br s - 34 4.879660 1 C d 2 91 -4.879660 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.122571D+00 Symmetry=eu - MO Center= 2.3D-13, -7.1D-14, -3.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 11.787491 1 C py 72 11.787491 2 C py - 292 6.897870 5 Br py 442 6.897870 7 Br py - 275 6.147474 5 Br s 425 -6.147474 7 Br s - 125 -5.509415 3 Br s 350 5.509415 6 Br s - 274 5.152507 5 Br s 424 -5.152507 7 Br s - - Vector 387 Occ=0.000000D+00 E= 3.167317D+00 Symmetry=a2u - MO Center= -3.0D-14, 2.8D-14, -2.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 12.909268 1 C s 64 -12.909268 2 C s - 16 -4.622011 1 C pz 73 -4.622011 2 C pz - 6 3.505375 1 C s 63 -3.505375 2 C s - 5 -2.037493 1 C s 62 2.037493 2 C s - 32 1.714009 1 C d 0 89 -1.714009 2 C d 0 - - Vector 388 Occ=0.000000D+00 E= 3.168051D+00 Symmetry=eg - MO Center= 1.8D-12, 3.4D-13, 2.6D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.214804 1 C px 71 -9.214804 2 C px - 216 3.995487 4 Br px 516 -3.995487 8 Br px - 200 -3.773322 4 Br s 500 -3.773322 8 Br s - 199 -2.840453 4 Br s 499 -2.840453 8 Br s - 198 2.469791 4 Br s 498 2.469791 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.168051D+00 Symmetry=eg - MO Center= 2.8D-13, 1.5D-12, 1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.214804 1 C py 72 -9.214804 2 C py - 292 3.570334 5 Br py 442 -3.570334 7 Br py - 275 3.404234 5 Br s 425 3.404234 7 Br s - 125 -3.131353 3 Br s 350 -3.131353 6 Br s - 141 -2.573148 3 Br px 274 2.562613 5 Br s - - Vector 390 Occ=0.000000D+00 E= 3.187963D+00 Symmetry=a2g - MO Center= -1.8D-13, -1.1D-13, 4.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.311833 4 Br f -1 321 -0.311833 5 Br f 1 - 471 0.311833 7 Br f 1 544 -0.311833 8 Br f -1 - 251 -0.302547 4 Br f -1 328 0.302547 5 Br f 1 - 478 -0.302547 7 Br f 1 551 0.302547 8 Br f -1 - 167 -0.265751 3 Br f -3 173 -0.265751 3 Br f 3 - - Vector 391 Occ=0.000000D+00 E= 3.227468D+00 Symmetry=eu - MO Center= 6.9D-13, 7.8D-13, 4.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.679528 1 C px 71 3.679528 2 C px - 125 2.577760 3 Br s 350 -2.577760 6 Br s - 30 2.267881 1 C d -2 87 -2.267881 2 C d -2 - 15 -2.121301 1 C py 72 -2.121301 2 C py - 141 2.089549 3 Br px 216 2.091080 4 Br px - - Vector 392 Occ=0.000000D+00 E= 3.227468D+00 Symmetry=eu - MO Center= 9.8D-13, 1.9D-13, 2.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.679528 1 C py 72 3.679528 2 C py - 292 2.795364 5 Br py 442 2.795364 7 Br py - 275 2.578626 5 Br s 425 -2.578626 7 Br s - 34 2.267881 1 C d 2 91 -2.267881 2 C d 2 - 14 2.121301 1 C px 71 2.121301 2 C px - - Vector 393 Occ=0.000000D+00 E= 3.264129D+00 Symmetry=eg - MO Center= 9.7D-13, 1.1D-12, 3.2D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.543111 1 C d 1 90 6.543111 2 C d 1 - 216 -4.066180 4 Br px 516 4.066180 8 Br px - 200 3.864766 4 Br s 500 3.864766 8 Br s - 125 -3.292321 3 Br s 350 -3.292321 6 Br s - 142 2.726187 3 Br py 367 -2.726187 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.264129D+00 Symmetry=eg - MO Center= -1.0D-12, 1.1D-12, -3.9D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.543111 1 C d -1 88 6.543111 2 C d -1 - 292 4.373906 5 Br py 442 -4.373906 7 Br py - 275 4.132146 5 Br s 425 4.132146 7 Br s - 274 2.687246 5 Br s 424 2.687246 7 Br s - 125 -2.561825 3 Br s 350 -2.561825 6 Br s - - Vector 395 Occ=0.000000D+00 E= 3.265923D+00 Symmetry=eu - MO Center= 2.6D-13, -8.1D-13, 1.7D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.115887 1 C px 71 4.115887 2 C px - 200 -3.394450 4 Br s 500 3.394450 8 Br s - 216 3.361773 4 Br px 516 3.361773 8 Br px - 34 3.206776 1 C d 2 91 -3.206776 2 C d 2 - 33 -2.391794 1 C d 1 90 2.391794 2 C d 1 - - Vector 396 Occ=0.000000D+00 E= 3.265923D+00 Symmetry=eu - MO Center= 3.5D-13, 3.9D-14, 4.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.115887 1 C py 72 4.115887 2 C py - 30 -3.206776 1 C d -2 87 3.206776 2 C d -2 - 275 2.954361 5 Br s 292 2.956438 5 Br py - 425 -2.954361 7 Br s 442 2.956438 7 Br py - 125 -2.924998 3 Br s 350 2.924998 6 Br s - - Vector 397 Occ=0.000000D+00 E= 3.319563D+00 Symmetry=a2u - MO Center= 9.0D-13, 3.1D-13, 3.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.480943 1 C s 64 -13.480943 2 C s - 125 -2.197514 3 Br s 200 -2.197514 4 Br s - 275 -2.197514 5 Br s 350 2.197514 6 Br s - 425 2.197514 7 Br s 500 2.197514 8 Br s - 216 2.162619 4 Br px 292 -2.162619 5 Br py - - Vector 398 Occ=0.000000D+00 E= 3.329127D+00 Symmetry=a1g - MO Center= 6.7D-13, -3.9D-14, 6.2D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.573260 1 C s 64 7.573260 2 C s - 16 3.665070 1 C pz 73 -3.665070 2 C pz - 6 2.919609 1 C s 63 2.919609 2 C s - 216 2.647764 4 Br px 292 -2.647764 5 Br py - 442 2.647764 7 Br py 516 -2.647764 8 Br px - - Vector 399 Occ=0.000000D+00 E= 3.380749D+00 Symmetry=eg - MO Center= -5.6D-13, -8.5D-14, -4.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.428262 3 Br s 350 1.428262 6 Br s - 14 1.108862 1 C px 71 -1.108862 2 C px - 15 -0.933931 1 C py 72 0.933931 2 C py - 142 -0.912919 3 Br py 367 0.912919 6 Br py - 141 0.901655 3 Br px 366 -0.901655 6 Br px - - Vector 400 Occ=0.000000D+00 E= 3.380749D+00 Symmetry=eg - MO Center= 1.4D-12, -2.1D-12, -2.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.298065 5 Br s 425 1.298065 7 Br s - 200 -1.175758 4 Br s 500 -1.175758 8 Br s - 292 1.136649 5 Br py 442 -1.136649 7 Br py - 15 1.108862 1 C py 72 -1.108862 2 C py - 216 1.034088 4 Br px 516 -1.034088 8 Br px - - Vector 401 Occ=0.000000D+00 E= 3.406258D+00 Symmetry=a1g - MO Center= -3.2D-13, 4.6D-13, -1.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.438908 1 C s 63 5.438908 2 C s - 32 -3.171643 1 C d 0 89 -3.171643 2 C d 0 - 7 2.792703 1 C s 64 2.792703 2 C s - 125 -1.674211 3 Br s 200 -1.674211 4 Br s - 275 -1.674211 5 Br s 350 -1.674211 6 Br s - - Vector 402 Occ=0.000000D+00 E= 3.428864D+00 Symmetry=a1u - MO Center= -2.8D-12, 1.3D-12, 1.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.624775 1 C f -3 48 0.624775 1 C f 3 - 99 0.624775 2 C f -3 105 0.624775 2 C f 3 - 166 0.544560 3 Br d 2 391 -0.544560 6 Br d 2 - 237 0.471602 4 Br d -2 312 -0.471602 5 Br d -2 - 462 0.471602 7 Br d -2 537 -0.471602 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.467411D+00 Symmetry=eg - MO Center= -2.2D-12, 1.1D-12, -3.3D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.173221 1 C f 1 103 -1.173221 2 C f 1 - 14 -0.874045 1 C px 71 0.874045 2 C px - 216 -0.797699 4 Br px 516 0.797699 8 Br px - 141 -0.728661 3 Br px 366 0.728661 6 Br px - 124 -0.694321 3 Br s 349 -0.694321 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.467411D+00 Symmetry=eg - MO Center= 1.3D-13, -8.3D-14, 3.5D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.173221 1 C f -1 101 -1.173221 2 C f -1 - 292 0.986757 5 Br py 442 -0.986757 7 Br py - 15 0.874045 1 C py 72 -0.874045 2 C py - 274 0.728300 5 Br s 424 0.728300 7 Br s - 34 0.632752 1 C d 2 91 0.632752 2 C d 2 - - Vector 405 Occ=0.000000D+00 E= 3.496891D+00 Symmetry=a2u - MO Center= 2.8D-12, -8.8D-13, 9.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.000644 1 C s 63 -5.000644 2 C s - 16 4.530190 1 C pz 73 4.530190 2 C pz - 7 -2.888932 1 C s 64 2.888932 2 C s - 5 -1.595455 1 C s 62 1.595455 2 C s - 216 1.353606 4 Br px 292 -1.353606 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.540964D+00 Symmetry=eu - MO Center= -1.8D-12, -4.3D-13, -4.0D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.470743 1 C d -2 87 -2.470743 2 C d -2 - 217 -1.225886 4 Br py 517 -1.225886 8 Br py - 31 1.204012 1 C d -1 88 -1.204012 2 C d -1 - 237 1.140358 4 Br d -2 537 -1.140358 8 Br d -2 - 291 0.874687 5 Br px 441 0.874687 7 Br px - - Vector 407 Occ=0.000000D+00 E= 3.540964D+00 Symmetry=eu - MO Center= 1.0D-12, -7.1D-13, -2.3D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.470743 1 C d 2 91 -2.470743 2 C d 2 - 166 1.303193 3 Br d 2 391 -1.303193 6 Br d 2 - 33 1.204012 1 C d 1 90 -1.204012 2 C d 1 - 291 0.911095 5 Br px 441 0.911095 7 Br px - 141 0.888995 3 Br px 142 0.887447 3 Br py - - Vector 408 Occ=0.000000D+00 E= 3.602627D+00 Symmetry=a1g - MO Center= -1.9D-13, 1.5D-13, 4.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.678917 1 C s 63 9.678917 2 C s - 16 5.411665 1 C pz 73 -5.411665 2 C pz - 5 -2.706907 1 C s 62 -2.706907 2 C s - 32 -2.183612 1 C d 0 89 -2.183612 2 C d 0 - 216 1.957480 4 Br px 292 -1.957480 5 Br py - - Vector 409 Occ=0.000000D+00 E= 3.653567D+00 Symmetry=eg - MO Center= 2.0D-12, 7.1D-13, 4.6D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.414271 1 C d -1 88 4.414271 2 C d -1 - 18 3.124882 1 C py 75 -3.124882 2 C py - 30 2.173011 1 C d -2 87 2.173011 2 C d -2 - 217 -1.711986 4 Br py 517 1.711986 8 Br py - 34 -1.495793 1 C d 2 91 -1.495793 2 C d 2 - - Vector 410 Occ=0.000000D+00 E= 3.653567D+00 Symmetry=eg - MO Center= -5.6D-13, 6.9D-14, 1.4D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.414271 1 C d 1 90 4.414271 2 C d 1 - 17 -3.124882 1 C px 74 3.124882 2 C px - 34 2.173011 1 C d 2 91 2.173011 2 C d 2 - 200 1.628753 4 Br s 500 1.628753 8 Br s - 30 1.495793 1 C d -2 87 1.495793 2 C d -2 - - Vector 411 Occ=0.000000D+00 E= 3.746453D+00 Symmetry=a2g - MO Center= 5.7D-13, 4.2D-13, 3.9D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.880551 1 C f -3 48 0.880551 1 C f 3 - 99 -0.880551 2 C f -3 105 -0.880551 2 C f 3 - 166 0.611341 3 Br d 2 391 0.611341 6 Br d 2 - 237 0.529437 4 Br d -2 312 -0.529437 5 Br d -2 - 462 -0.529437 7 Br d -2 537 0.529437 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.800556D+00 Symmetry=eu - MO Center= 2.3D-13, -2.7D-14, 4.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.516762 1 C d 1 90 -1.516762 2 C d 1 - 31 1.029636 1 C d -1 88 -1.029636 2 C d -1 - 43 -0.977297 1 C f -2 100 -0.977297 2 C f -2 - 164 0.748691 3 Br d 0 389 -0.748691 6 Br d 0 - 163 0.744635 3 Br d -1 388 -0.744635 6 Br d -1 - - Vector 413 Occ=0.000000D+00 E= 3.800556D+00 Symmetry=eu - MO Center= 2.5D-13, 3.4D-13, -2.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.516762 1 C d -1 88 -1.516762 2 C d -1 - 33 -1.029636 1 C d 1 90 1.029636 2 C d 1 - 47 0.977297 1 C f 2 104 0.977297 2 C f 2 - 313 0.976180 5 Br d -1 463 -0.976180 7 Br d -1 - 326 -0.798709 5 Br f -1 476 -0.798709 7 Br f -1 - - Vector 414 Occ=0.000000D+00 E= 3.820911D+00 Symmetry=a2u - MO Center= 5.6D-13, 8.4D-14, 2.3D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 14.172626 1 C s 63 -14.172626 2 C s - 7 9.716135 1 C s 64 -9.716135 2 C s - 5 -5.866593 1 C s 62 5.866593 2 C s - 125 -3.889111 3 Br s 200 -3.889111 4 Br s - 275 -3.889111 5 Br s 350 3.889111 6 Br s - - Vector 415 Occ=0.000000D+00 E= 3.852613D+00 Symmetry=a1g - MO Center= -7.8D-13, -2.1D-13, -6.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.224162 1 C s 64 5.224162 2 C s - 6 3.048740 1 C s 63 3.048740 2 C s - 5 -2.820025 1 C s 62 -2.820025 2 C s - 13 2.797142 1 C pz 70 -2.797142 2 C pz - 125 -2.380260 3 Br s 200 -2.380260 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.876135D+00 Symmetry=eg - MO Center= 4.9D-14, 2.7D-13, -1.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.602913 1 C px 71 -2.602913 2 C px - 125 2.599142 3 Br s 350 2.599142 6 Br s - 15 -2.257587 1 C py 72 2.257587 2 C py - 285 -1.806088 5 Br px 288 1.801943 5 Br px - 435 1.806088 7 Br px 438 -1.801943 7 Br px - - Vector 417 Occ=0.000000D+00 E= 3.876135D+00 Symmetry=eg - MO Center= 1.3D-13, -1.0D-13, 2.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.602913 1 C py 72 -2.602913 2 C py - 275 2.343254 5 Br s 425 2.343254 7 Br s - 14 2.257587 1 C px 71 -2.257587 2 C px - 200 -2.158592 4 Br s 500 -2.158592 8 Br s - 292 2.041692 5 Br py 442 -2.041692 7 Br py - - Vector 418 Occ=0.000000D+00 E= 3.968096D+00 Symmetry=a1g - MO Center= -1.6D-13, 3.7D-14, -5.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.226239 1 C s 64 3.226239 2 C s - 16 -2.899025 1 C pz 73 2.899025 2 C pz - 13 2.414658 1 C pz 70 -2.414658 2 C pz - 6 -1.741054 1 C s 63 -1.741054 2 C s - 140 -1.531104 3 Br pz 215 -1.531104 4 Br pz - - Vector 419 Occ=0.000000D+00 E= 3.982376D+00 Symmetry=eu - MO Center= 3.0D-14, -2.6D-13, -2.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.830271 3 Br pz 365 -1.830271 6 Br pz - 137 1.740202 3 Br pz 362 1.740202 6 Br pz - 215 1.222319 4 Br pz 515 1.222319 8 Br pz - 212 -1.162168 4 Br pz 512 -1.162168 8 Br pz - 143 1.111885 3 Br pz 368 1.111885 6 Br pz - - Vector 420 Occ=0.000000D+00 E= 3.982376D+00 Symmetry=eu - MO Center= -4.4D-13, 4.6D-13, -5.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.762414 5 Br pz 440 -1.762414 7 Br pz - 287 1.675684 5 Br pz 437 1.675684 7 Br pz - 215 1.407709 4 Br pz 515 1.407709 8 Br pz - 212 -1.338434 4 Br pz 512 -1.338434 8 Br pz - 286 1.103125 5 Br py 436 1.103125 7 Br py - - Vector 421 Occ=0.000000D+00 E= 4.000026D+00 Symmetry=eu - MO Center= 1.3D-14, 3.4D-14, 7.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.852352 5 Br s 425 -1.852352 7 Br s - 138 1.600655 3 Br px 363 1.600655 6 Br px - 139 1.559246 3 Br py 364 1.559246 6 Br py - 136 -1.506292 3 Br py 200 -1.501898 4 Br s - 361 -1.506292 6 Br py 500 1.501898 8 Br s - - Vector 422 Occ=0.000000D+00 E= 4.000026D+00 Symmetry=eu - MO Center= -6.6D-14, 8.7D-14, 1.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 288 2.078762 5 Br px 438 2.078762 7 Br px - 125 1.936577 3 Br s 350 -1.936577 6 Br s - 285 -1.911150 5 Br px 435 -1.911150 7 Br px - 291 -1.832711 5 Br px 441 -1.832711 7 Br px - 214 -1.701319 4 Br py 514 -1.701319 8 Br py - - Vector 423 Occ=0.000000D+00 E= 4.031404D+00 Symmetry=a1u - MO Center= -2.1D-12, -1.1D-12, -1.1D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.634514 4 Br py 288 -1.634514 5 Br px - 438 -1.634514 7 Br px 514 -1.634514 8 Br py - 211 1.609274 4 Br py 285 1.609274 5 Br px - 435 1.609274 7 Br px 511 1.609274 8 Br py - 138 1.196547 3 Br px 139 1.196547 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.061175D+00 Symmetry=a2u - MO Center= -1.6D-14, -9.2D-15, 5.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.026234 1 C s 64 -7.026234 2 C s - 6 -1.488165 1 C s 63 1.488165 2 C s - 140 1.452858 3 Br pz 215 1.452858 4 Br pz - 290 1.452858 5 Br pz 365 1.452858 6 Br pz - 440 1.452858 7 Br pz 515 1.452858 8 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.107072D+00 Symmetry=eg - MO Center= 4.1D-13, -4.1D-13, 1.0D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 1.987295 4 Br pz 515 -1.987295 8 Br pz - 212 -1.799446 4 Br pz 512 1.799446 8 Br pz - 218 -1.663125 4 Br pz 518 1.663125 8 Br pz - 290 -1.444533 5 Br pz 440 1.444533 7 Br pz - 287 1.307989 5 Br pz 437 -1.307989 7 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.107072D+00 Symmetry=eg - MO Center= 1.2D-12, 8.0D-13, 1.2D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 1.981367 3 Br pz 365 -1.981367 6 Br pz - 137 -1.794079 3 Br pz 362 1.794079 6 Br pz - 143 -1.658164 3 Br pz 368 1.658164 6 Br pz - 290 -1.460728 5 Br pz 440 1.460728 7 Br pz - 287 1.322654 5 Br pz 437 -1.322654 7 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.114197D+00 Symmetry=a2g - MO Center= -5.1D-14, -1.2D-13, 1.1D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.727736 4 Br py 288 -1.727736 5 Br px - 438 1.727736 7 Br px 514 1.727736 8 Br py - 211 1.615951 4 Br py 285 1.615951 5 Br px - 435 -1.615951 7 Br px 511 -1.615951 8 Br py - 138 1.264790 3 Br px 139 1.264790 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.131445D+00 Symmetry=eg - MO Center= -1.1D-14, -6.3D-14, 1.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.331235 1 C px 68 -2.331235 2 C px - 17 -2.000332 1 C px 74 2.000332 2 C px - 291 1.142445 5 Br px 441 -1.142445 7 Br px - 141 1.081249 3 Br px 366 -1.081249 6 Br px - 33 0.983439 1 C d 1 90 0.983439 2 C d 1 - - Vector 429 Occ=0.000000D+00 E= 4.131445D+00 Symmetry=eg - MO Center= 1.1D-12, 3.4D-13, 1.2D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.331235 1 C py 69 -2.331235 2 C py - 18 -2.000332 1 C py 75 2.000332 2 C py - 217 1.199078 4 Br py 517 -1.199078 8 Br py - 214 -1.044608 4 Br py 514 1.044608 8 Br py - 31 -0.983439 1 C d -1 88 -0.983439 2 C d -1 - - Vector 430 Occ=0.000000D+00 E= 4.161023D+00 Symmetry=eu - MO Center= 7.6D-13, -3.6D-13, -1.0D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.112320 1 C px 68 2.112320 2 C px - 12 -1.423493 1 C py 69 -1.423493 2 C py - 141 1.394521 3 Br px 366 1.394521 6 Br px - 216 1.316585 4 Br px 516 1.316585 8 Br px - 162 -1.279527 3 Br d -2 387 1.279527 6 Br d -2 - - Vector 431 Occ=0.000000D+00 E= 4.161023D+00 Symmetry=eu - MO Center= 6.1D-13, 8.3D-13, -2.6D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.112320 1 C py 69 2.112320 2 C py - 292 1.679235 5 Br py 442 1.679235 7 Br py - 11 1.423493 1 C px 68 1.423493 2 C px - 216 1.278510 4 Br px 516 1.278510 8 Br px - 275 1.103140 5 Br s 425 -1.103140 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.162417D+00 Symmetry=a2u - MO Center= 2.9D-13, -9.4D-14, 4.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.582354 1 C s 64 -4.582354 2 C s - 125 -3.087520 3 Br s 200 -3.087520 4 Br s - 275 -3.087520 5 Br s 350 3.087520 6 Br s - 425 3.087520 7 Br s 500 3.087520 8 Br s - 6 2.817722 1 C s 63 -2.817722 2 C s - - Vector 433 Occ=0.000000D+00 E= 4.275180D+00 Symmetry=a1g - MO Center= -1.4D-12, 2.1D-13, 1.5D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.134439 1 C s 64 5.134439 2 C s - 125 -2.014976 3 Br s 200 -2.014976 4 Br s - 275 -2.014976 5 Br s 350 -2.014976 6 Br s - 425 -2.014976 7 Br s 500 -2.014976 8 Br s - 213 -1.838074 4 Br px 216 1.839459 4 Br px - - Vector 434 Occ=0.000000D+00 E= 4.464271D+00 Symmetry=eg - MO Center= 1.6D-13, -5.1D-14, 2.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.390006 4 Br s 500 5.390006 8 Br s - 275 -4.884806 5 Br s 425 -4.884806 7 Br s - 216 -4.337213 4 Br px 516 4.337213 8 Br px - 292 -3.946574 5 Br py 442 3.946574 7 Br py - 14 -3.450816 1 C px 71 3.450816 2 C px - - Vector 435 Occ=0.000000D+00 E= 4.464271D+00 Symmetry=eg - MO Center= 3.8D-14, 1.5D-13, -4.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.932165 3 Br s 350 5.932165 6 Br s - 141 3.485043 3 Br px 366 -3.485043 6 Br px - 15 -3.450816 1 C py 72 3.450816 2 C py - 142 -3.445616 3 Br py 367 3.445616 6 Br py - 275 -3.403598 5 Br s 425 -3.403598 7 Br s - - Vector 436 Occ=0.000000D+00 E= 4.488417D+00 Symmetry=a2u - MO Center= -6.3D-14, 1.1D-14, -2.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.486786 1 C s 63 -8.486786 2 C s - 16 -4.238351 1 C pz 73 -4.238351 2 C pz - 7 3.769002 1 C s 64 -3.769002 2 C s - 13 -3.205005 1 C pz 70 -3.205005 2 C pz - 5 -2.947724 1 C s 62 2.947724 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.516287D+00 Symmetry=eu - MO Center= 3.7D-13, 2.4D-13, 1.1D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.135312 5 Br s 425 -7.135312 7 Br s - 200 -5.691176 4 Br s 500 5.691176 8 Br s - 292 4.828327 5 Br py 442 4.828327 7 Br py - 15 4.128057 1 C py 72 4.128057 2 C py - 216 3.905032 4 Br px 516 3.905032 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.516287D+00 Symmetry=eu - MO Center= 1.6D-12, -1.0D-12, 2.8D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.405376 3 Br s 350 -7.405376 6 Br s - 200 -4.953346 4 Br s 500 4.953346 8 Br s - 14 4.128057 1 C px 71 4.128057 2 C px - 142 -3.705823 3 Br py 367 -3.705823 6 Br py - 141 3.563875 3 Br px 366 3.563875 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.794782D+00 Symmetry=eg - MO Center= -4.5D-13, -9.6D-14, -3.0D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.364197 1 C d 1 90 1.364197 2 C d 1 - 17 -1.117159 1 C px 74 1.117159 2 C px - 200 0.619615 4 Br s 500 0.619615 8 Br s - 240 0.588189 4 Br d 1 540 0.588189 8 Br d 1 - 230 0.516606 4 Br d 1 235 -0.516685 4 Br d 1 - - Vector 440 Occ=0.000000D+00 E= 4.794782D+00 Symmetry=eg - MO Center= -4.7D-13, -1.5D-13, -9.8D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.364197 1 C d -1 88 1.364197 2 C d -1 - 18 1.117159 1 C py 75 -1.117159 2 C py - 275 0.603952 5 Br s 425 0.603952 7 Br s - 313 0.577701 5 Br d -1 463 0.577701 7 Br d -1 - 303 0.512963 5 Br d -1 308 -0.511799 5 Br d -1 - - Vector 441 Occ=0.000000D+00 E= 4.848289D+00 Symmetry=a1u - MO Center= -3.8D-13, 1.7D-14, -3.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.645878 4 Br d -1 305 -0.645878 5 Br d 1 - 455 0.645878 7 Br d 1 528 -0.645878 8 Br d -1 - 233 -0.547546 4 Br d -1 310 0.547546 5 Br d 1 - 460 -0.547546 7 Br d 1 533 0.547546 8 Br d -1 - 153 -0.472815 3 Br d -1 155 0.472815 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.911748D+00 Symmetry=a2u - MO Center= 5.6D-14, 2.5D-14, 1.9D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.514004 1 C s 64 -4.514004 2 C s - 16 -3.339492 1 C pz 73 -3.339492 2 C pz - 6 1.289623 1 C s 63 -1.289623 2 C s - 13 0.686919 1 C pz 70 0.686919 2 C pz - 125 -0.558248 3 Br s 200 -0.558248 4 Br s - - Vector 443 Occ=0.000000D+00 E= 4.922820D+00 Symmetry=eu - MO Center= 2.3D-14, -5.0D-14, 1.3D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.363804 1 C py 72 1.363804 2 C py - 34 0.971660 1 C d 2 91 -0.971660 2 C d 2 - 14 0.893205 1 C px 71 0.893205 2 C px - 292 0.884795 5 Br py 442 0.884795 7 Br py - 275 0.818642 5 Br s 425 -0.818642 7 Br s - - Vector 444 Occ=0.000000D+00 E= 4.922820D+00 Symmetry=eu - MO Center= -5.0D-13, -5.7D-13, -2.4D-12, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.363804 1 C px 71 1.363804 2 C px - 30 0.971660 1 C d -2 87 -0.971660 2 C d -2 - 15 -0.893205 1 C py 72 -0.893205 2 C py - 125 0.843718 3 Br s 350 -0.843718 6 Br s - 141 0.699764 3 Br px 366 0.699764 6 Br px - - Vector 445 Occ=0.000000D+00 E= 4.931092D+00 Symmetry=eu - MO Center= -1.1D-11, 5.3D-12, -8.6D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.763368 3 Br s 350 -0.763368 6 Br s - 14 0.710485 1 C px 71 0.710485 2 C px - 200 -0.594512 4 Br s 500 0.594512 8 Br s - 154 0.589535 3 Br d 0 379 -0.589535 6 Br d 0 - 216 0.549907 4 Br px 516 0.549907 8 Br px - - Vector 446 Occ=0.000000D+00 E= 4.931092D+00 Symmetry=eu - MO Center= -4.8D-12, -8.2D-12, -1.9D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.783973 5 Br s 425 -0.783973 7 Br s - 292 0.731360 5 Br py 442 0.731360 7 Br py - 15 0.710485 1 C py 72 0.710485 2 C py - 304 0.605447 5 Br d 0 454 -0.605447 7 Br d 0 - 200 -0.538220 4 Br s 500 0.538220 8 Br s - - Vector 447 Occ=0.000000D+00 E= 4.936888D+00 Symmetry=a1g - MO Center= 1.5D-11, 3.5D-12, -2.4D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.570007 1 C s 64 2.570007 2 C s - 125 -1.039464 3 Br s 200 -1.039464 4 Br s - 275 -1.039464 5 Br s 350 -1.039464 6 Br s - 425 -1.039464 7 Br s 500 -1.039464 8 Br s - 216 0.709399 4 Br px 292 -0.709399 5 Br py - - Vector 448 Occ=0.000000D+00 E= 4.948634D+00 Symmetry=eg - MO Center= 1.9D-12, -1.6D-12, 8.5D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.588705 1 C py 72 -3.588705 2 C py - 275 3.415947 5 Br s 425 3.415947 7 Br s - 14 3.175989 1 C px 71 -3.175989 2 C px - 200 -3.183486 4 Br s 500 -3.183486 8 Br s - 292 2.234987 5 Br py 442 -2.234987 7 Br py - - Vector 449 Occ=0.000000D+00 E= 4.948634D+00 Symmetry=eg - MO Center= -1.9D-12, 2.4D-12, 5.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.810185 3 Br s 350 3.810185 6 Br s - 14 3.588705 1 C px 71 -3.588705 2 C px - 15 -3.175989 1 C py 72 3.175989 2 C py - 200 -2.106409 4 Br s 500 -2.106409 8 Br s - 142 -1.798869 3 Br py 367 1.798869 6 Br py - - Vector 450 Occ=0.000000D+00 E= 4.960199D+00 Symmetry=a1g - MO Center= -7.2D-13, 6.5D-14, -1.7D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.726619 1 C pz 76 -0.726619 2 C pz - 6 0.477456 1 C s 63 0.477456 2 C s - 16 0.468274 1 C pz 73 -0.468274 2 C pz - 154 0.453714 3 Br d 0 229 0.453714 4 Br d 0 - 304 0.453714 5 Br d 0 379 0.453714 6 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 4.992704D+00 Symmetry=eg - MO Center= -1.6D-14, -4.9D-13, 8.6D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.802457 4 Br s 500 1.802457 8 Br s - 216 -1.676688 4 Br px 516 1.676688 8 Br px - 125 -1.519332 3 Br s 350 -1.519332 6 Br s - 141 -1.074375 3 Br px 366 1.074375 6 Br px - 142 0.982576 3 Br py 367 -0.982576 6 Br py - - Vector 452 Occ=0.000000D+00 E= 4.992704D+00 Symmetry=eg - MO Center= 2.0D-12, 1.5D-12, -5.8D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.917836 5 Br s 425 1.917836 7 Br s - 292 1.777370 5 Br py 442 -1.777370 7 Br py - 125 -1.204112 3 Br s 350 -1.204112 6 Br s - 31 0.934673 1 C d -1 88 0.934673 2 C d -1 - 289 -0.902401 5 Br py 439 0.902401 7 Br py - - Vector 453 Occ=0.000000D+00 E= 5.000761D+00 Symmetry=a2u - MO Center= 9.7D-13, -4.0D-12, 2.3D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.827059 1 C pz 73 -7.827059 2 C pz - 7 7.512232 1 C s 64 -7.512232 2 C s - 19 -2.779595 1 C pz 76 -2.779595 2 C pz - 32 2.003679 1 C d 0 89 -2.003679 2 C d 0 - 125 1.680549 3 Br s 200 1.680549 4 Br s - - Vector 454 Occ=0.000000D+00 E= 5.015079D+00 Symmetry=eu - MO Center= -1.8D-13, -7.9D-13, 2.4D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.272139 1 C d -2 87 -1.272139 2 C d -2 - 33 0.598592 1 C d 1 90 -0.598592 2 C d 1 - 11 -0.588817 1 C px 68 -0.588817 2 C px - 291 0.548370 5 Br px 441 0.548370 7 Br px - 305 0.495887 5 Br d 1 455 -0.495887 7 Br d 1 - - Vector 455 Occ=0.000000D+00 E= 5.015079D+00 Symmetry=eu - MO Center= -7.0D-13, 6.6D-13, 6.9D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.272139 1 C d 2 91 -1.272139 2 C d 2 - 31 -0.598592 1 C d -1 88 0.598592 2 C d -1 - 12 -0.588817 1 C py 69 -0.588817 2 C py - 141 0.443200 3 Br px 366 0.443200 6 Br px - 155 0.403445 3 Br d 1 293 -0.404577 5 Br pz - - Vector 456 Occ=0.000000D+00 E= 5.021632D+00 Symmetry=a1g - MO Center= -1.4D-12, 9.1D-14, -3.1D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.499969 1 C pz 73 -2.499969 2 C pz - 6 1.508055 1 C s 63 1.508055 2 C s - 13 -1.462014 1 C pz 70 1.462014 2 C pz - 19 1.436186 1 C pz 76 -1.436186 2 C pz - 7 -0.879738 1 C s 64 -0.879738 2 C s - - Vector 457 Occ=0.000000D+00 E= 5.029287D+00 Symmetry=a1u - MO Center= -2.1D-12, -4.8D-12, -1.2D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.596354 3 Br d 2 391 0.596354 6 Br d 2 - 161 0.553345 3 Br d 2 386 -0.553345 6 Br d 2 - 237 -0.516457 4 Br d -2 312 0.516457 5 Br d -2 - 462 -0.516457 7 Br d -2 537 0.516457 8 Br d -2 - 156 -0.479970 3 Br d 2 232 0.479211 4 Br d -2 - - Vector 458 Occ=0.000000D+00 E= 5.043738D+00 Symmetry=eg - MO Center= -2.0D-12, 4.7D-12, -7.7D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.191258 1 C px 74 -2.191258 2 C px - 14 -1.863390 1 C px 71 1.863390 2 C px - 33 -0.900734 1 C d 1 90 -0.900734 2 C d 1 - 218 -0.689880 4 Br pz 518 0.689880 8 Br pz - 305 0.613600 5 Br d 1 455 0.613600 7 Br d 1 - - Vector 459 Occ=0.000000D+00 E= 5.043738D+00 Symmetry=eg - MO Center= 2.2D-12, 7.6D-13, -2.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.191258 1 C py 75 -2.191258 2 C py - 15 -1.863390 1 C py 72 1.863390 2 C py - 31 0.900734 1 C d -1 88 0.900734 2 C d -1 - 228 -0.651467 4 Br d -1 528 -0.651467 8 Br d -1 - 293 0.641618 5 Br pz 443 -0.641618 7 Br pz - - Vector 460 Occ=0.000000D+00 E= 5.048847D+00 Symmetry=eu - MO Center= 7.2D-13, 1.5D-13, 8.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.182329 5 Br s 425 -1.182329 7 Br s - 15 1.149031 1 C py 72 1.149031 2 C py - 18 1.131498 1 C py 75 1.131498 2 C py - 200 -0.939070 4 Br s 500 0.939070 8 Br s - 166 -0.876391 3 Br d 2 391 0.876391 6 Br d 2 - - Vector 461 Occ=0.000000D+00 E= 5.048847D+00 Symmetry=eu - MO Center= 7.5D-13, -8.2D-13, 4.4D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.224790 3 Br s 350 -1.224790 6 Br s - 14 1.149031 1 C px 71 1.149031 2 C px - 17 1.131498 1 C px 74 1.131498 2 C px - 200 -0.823064 4 Br s 500 0.823064 8 Br s - 15 -0.768236 1 C py 30 -0.770324 1 C d -2 - - Vector 462 Occ=0.000000D+00 E= 5.088844D+00 Symmetry=a2g - MO Center= 2.8D-13, 1.1D-13, 9.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.735695 4 Br d -1 305 -0.735695 5 Br d 1 - 455 -0.735695 7 Br d 1 528 0.735695 8 Br d -1 - 233 -0.714392 4 Br d -1 310 0.714392 5 Br d 1 - 460 0.714392 7 Br d 1 533 -0.714392 8 Br d -1 - 153 -0.538566 3 Br d -1 155 0.538566 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.143344D+00 Symmetry=a2g - MO Center= 4.9D-13, 2.4D-13, 4.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.748611 3 Br d 2 386 0.748611 6 Br d 2 - 156 -0.675952 3 Br d 2 381 -0.675952 6 Br d 2 - 232 0.648316 4 Br d -2 307 -0.648316 5 Br d -2 - 457 -0.648316 7 Br d -2 532 0.648316 8 Br d -2 - 166 -0.640289 3 Br d 2 391 -0.640289 6 Br d 2 - - Vector 464 Occ=0.000000D+00 E= 5.190770D+00 Symmetry=eu - MO Center= 6.9D-13, 8.2D-14, 3.8D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.641997 3 Br d -1 383 0.641997 6 Br d -1 - 233 -0.622134 4 Br d -1 533 0.622134 8 Br d -1 - 153 0.614991 3 Br d -1 309 0.615340 5 Br d 0 - 378 -0.614991 6 Br d -1 459 -0.615340 7 Br d 0 - 228 0.594898 4 Br d -1 304 -0.592294 5 Br d 0 - - Vector 465 Occ=0.000000D+00 E= 5.190770D+00 Symmetry=eu - MO Center= 6.0D-13, 1.8D-13, 2.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.714792 5 Br d 1 460 0.714792 7 Br d 1 - 305 0.688629 5 Br d 1 455 -0.688629 7 Br d 1 - 159 -0.638629 3 Br d 0 384 0.638629 6 Br d 0 - 154 0.614711 3 Br d 0 379 -0.614711 6 Br d 0 - 233 -0.519066 4 Br d -1 533 0.519066 8 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.247733D+00 Symmetry=eg - MO Center= -9.8D-14, -8.4D-14, -5.0D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.464260 1 C d 1 90 1.464260 2 C d 1 - 30 0.818230 1 C d -2 87 0.818230 2 C d -2 - 302 -0.632411 5 Br d -2 452 -0.632411 7 Br d -2 - 307 0.602350 5 Br d -2 457 0.602350 7 Br d -2 - 17 0.597389 1 C px 74 -0.597389 2 C px - - Vector 467 Occ=0.000000D+00 E= 5.247733D+00 Symmetry=eg - MO Center= -2.2D-13, -1.4D-13, -3.9D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.464260 1 C d -1 88 1.464260 2 C d -1 - 34 -0.818230 1 C d 2 91 -0.818230 2 C d 2 - 274 -0.653216 5 Br s 424 -0.653216 7 Br s - 227 -0.639834 4 Br d -2 527 -0.639834 8 Br d -2 - 156 0.633631 3 Br d 2 381 0.633631 6 Br d 2 - - Vector 468 Occ=0.000000D+00 E= 5.271507D+00 Symmetry=a2u - MO Center= -1.4D-13, -2.1D-13, 4.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.294942 1 C s 63 -3.294942 2 C s - 7 -2.664486 1 C s 64 2.664486 2 C s - 16 2.337553 1 C pz 73 2.337553 2 C pz - 5 -1.121062 1 C s 62 1.121062 2 C s - 125 -0.998246 3 Br s 200 -0.998246 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.357291D+00 Symmetry=eg - MO Center= 3.9D-13, 1.1D-13, -2.9D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.529451 1 C d 1 90 2.529451 2 C d 1 - 234 -0.873210 4 Br d 0 534 -0.873210 8 Br d 0 - 229 0.762143 4 Br d 0 529 0.762143 8 Br d 0 - 199 0.748581 4 Br s 499 0.748581 8 Br s - 159 0.617874 3 Br d 0 384 0.617874 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.357291D+00 Symmetry=eg - MO Center= 1.9D-13, 9.7D-14, 1.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.529451 1 C d -1 88 2.529451 2 C d -1 - 309 -0.860878 5 Br d 0 459 -0.860878 7 Br d 0 - 304 0.751379 5 Br d 0 454 0.751379 7 Br d 0 - 274 0.738009 5 Br s 424 0.738009 7 Br s - 159 0.651567 3 Br d 0 384 0.651567 6 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.386676D+00 Symmetry=a1u - MO Center= 3.7D-13, 9.9D-14, -3.8D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.663299 3 Br d 2 386 0.663299 6 Br d 2 - 156 0.628560 3 Br d 2 381 -0.628560 6 Br d 2 - 232 -0.574434 4 Br d -2 307 0.574434 5 Br d -2 - 457 -0.574434 7 Br d -2 532 0.574434 8 Br d -2 - 227 0.544349 4 Br d -2 302 -0.544349 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.390306D+00 Symmetry=eu - MO Center= -9.0D-14, 5.8D-14, 7.0D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.619665 1 C d -2 87 -1.619665 2 C d -2 - 124 1.249386 3 Br s 349 -1.249386 6 Br s - 125 1.150809 3 Br s 350 -1.150809 6 Br s - 17 1.127384 1 C px 74 1.127384 2 C px - 199 -0.835698 4 Br s 499 0.835698 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.390306D+00 Symmetry=eu - MO Center= 3.8D-13, 2.4D-12, 5.7D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.619665 1 C d 2 91 -1.619665 2 C d 2 - 274 1.203824 5 Br s 424 -1.203824 7 Br s - 18 1.127384 1 C py 75 1.127384 2 C py - 275 1.108842 5 Br s 425 -1.108842 7 Br s - 199 -0.960176 4 Br s 499 0.960176 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.597789D+00 Symmetry=a2g - MO Center= 6.2D-14, 5.3D-14, 1.8D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.462352 1 C g -3 56 0.462352 1 C g 3 - 107 0.462352 2 C g -3 113 0.462352 2 C g 3 - 161 0.393420 3 Br d 2 386 0.393420 6 Br d 2 - 156 -0.368890 3 Br d 2 381 -0.368890 6 Br d 2 - 232 0.340712 4 Br d -2 307 -0.340712 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.615629D+00 Symmetry=eg - MO Center= 9.6D-14, 1.6D-14, 1.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -1.397014 4 Br s 499 -1.397014 8 Br s - 14 1.367920 1 C px 71 -1.367920 2 C px - 124 0.882930 3 Br s 349 0.882930 6 Br s - 213 0.687447 4 Br px 513 -0.687447 8 Br px - 198 0.634587 4 Br s 498 0.634587 8 Br s - - Vector 476 Occ=0.000000D+00 E= 5.615629D+00 Symmetry=eg - MO Center= 4.1D-14, -1.2D-14, -7.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.367920 1 C py 72 -1.367920 2 C py - 274 1.316327 5 Br s 424 1.316327 7 Br s - 124 -1.103373 3 Br s 349 -1.103373 6 Br s - 289 0.651816 5 Br py 439 -0.651816 7 Br py - 12 -0.630021 1 C py 69 0.630021 2 C py - - Vector 477 Occ=0.000000D+00 E= 5.681848D+00 Symmetry=a1g - MO Center= 6.0D-14, -7.6D-15, -4.4D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.510189 1 C pz 73 -1.510189 2 C pz - 7 -1.035451 1 C s 13 -1.038232 1 C pz - 64 -1.035451 2 C s 70 1.038232 2 C pz - 6 -0.979801 1 C s 63 -0.979801 2 C s - 5 0.729023 1 C s 62 0.729023 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.828787D+00 Symmetry=eu - MO Center= 1.5D-14, -1.2D-14, 1.6D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.804391 1 C py 72 2.804391 2 C py - 274 2.181674 5 Br s 424 -2.181674 7 Br s - 14 1.889117 1 C px 71 1.889117 2 C px - 199 -1.740126 4 Br s 499 1.740126 8 Br s - 31 1.533601 1 C d -1 88 -1.533601 2 C d -1 - - Vector 479 Occ=0.000000D+00 E= 5.828787D+00 Symmetry=eu - MO Center= -1.9D-14, 1.3D-14, 9.9D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.804391 1 C px 71 2.804391 2 C px - 124 2.264252 3 Br s 349 -2.264252 6 Br s - 15 -1.889117 1 C py 72 -1.889117 2 C py - 33 -1.533601 1 C d 1 90 1.533601 2 C d 1 - 199 -1.514519 4 Br s 499 1.514519 8 Br s - - Vector 480 Occ=0.000000D+00 E= 5.879570D+00 Symmetry=a2u - MO Center= 4.1D-15, -4.3D-15, -8.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.064579 1 C s 64 -7.064579 2 C s - 16 -6.301213 1 C pz 73 -6.301213 2 C pz - 6 3.591186 1 C s 63 -3.591186 2 C s - 32 2.015179 1 C d 0 89 -2.015179 2 C d 0 - 13 -1.526874 1 C pz 70 -1.526874 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.056409D+00 Symmetry=a1g - MO Center= 5.4D-14, -2.3D-14, 5.8D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.556496 1 C s 63 3.556496 2 C s - 16 2.578542 1 C pz 73 -2.578542 2 C pz - 7 -2.229346 1 C s 64 -2.229346 2 C s - 32 -1.664411 1 C d 0 89 -1.664411 2 C d 0 - 13 -1.277888 1 C pz 70 1.277888 2 C pz - - Vector 482 Occ=0.000000D+00 E= 6.065922D+00 Symmetry=eu - MO Center= -1.1D-14, 9.0D-15, 4.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.426941 3 Br s 349 -1.426941 6 Br s - 199 -0.954454 4 Br s 499 0.954454 8 Br s - 14 0.937505 1 C px 71 0.937505 2 C px - 123 -0.719618 3 Br s 348 0.719618 6 Br s - 51 -0.653685 1 C g -2 108 0.653685 2 C g -2 - - Vector 483 Occ=0.000000D+00 E= 6.065922D+00 Symmetry=eu - MO Center= -5.7D-15, -2.8D-14, 2.7D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.374899 5 Br s 424 -1.374899 7 Br s - 199 -1.096635 4 Br s 499 1.096635 8 Br s - 15 0.937505 1 C py 72 0.937505 2 C py - 273 -0.693373 5 Br s 423 0.693373 7 Br s - 289 0.679865 5 Br py 439 0.679865 7 Br py - - Vector 484 Occ=0.000000D+00 E= 6.130253D+00 Symmetry=eg - MO Center= -1.8D-14, 5.8D-14, -1.6D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -1.750991 1 C d -1 88 -1.750991 2 C d -1 - 15 1.662746 1 C py 72 -1.662746 2 C py - 33 -1.349507 1 C d 1 90 -1.349507 2 C d 1 - 14 -1.281495 1 C px 71 1.281495 2 C px - 125 0.980554 3 Br s 350 0.980554 6 Br s - - Vector 485 Occ=0.000000D+00 E= 6.130253D+00 Symmetry=eg - MO Center= -1.0D-15, 3.6D-15, -1.7D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.750991 1 C d 1 90 1.750991 2 C d 1 - 14 1.662746 1 C px 71 -1.662746 2 C px - 31 -1.349507 1 C d -1 88 -1.349507 2 C d -1 - 15 1.281495 1 C py 72 -1.281495 2 C py - 200 0.912670 4 Br s 500 0.912670 8 Br s - - Vector 486 Occ=0.000000D+00 E= 6.236150D+00 Symmetry=a2u - MO Center= 2.9D-14, -2.0D-14, 1.8D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.870993 1 C s 63 -5.870993 2 C s - 5 -1.862170 1 C s 62 1.862170 2 C s - 13 -1.377199 1 C pz 70 -1.377199 2 C pz - 45 -1.179569 1 C f 0 102 -1.179569 2 C f 0 - 32 1.069410 1 C d 0 89 -1.069410 2 C d 0 - - Vector 487 Occ=0.000000D+00 E= 6.290192D+00 Symmetry=eu - MO Center= 1.3D-14, -6.5D-15, 9.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.101010 1 C d -2 87 -1.101010 2 C d -2 - 28 -0.770220 1 C d 1 85 0.770220 2 C d 1 - 25 -0.736983 1 C d -2 82 0.736983 2 C d -2 - 23 0.656357 1 C d 1 80 -0.656357 2 C d 1 - 20 0.644516 1 C d -2 77 -0.644516 2 C d -2 - - Vector 488 Occ=0.000000D+00 E= 6.290192D+00 Symmetry=eu - MO Center= -2.1D-15, -7.3D-16, 1.5D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.101010 1 C d 2 91 -1.101010 2 C d 2 - 26 0.770220 1 C d -1 83 -0.770220 2 C d -1 - 29 -0.736983 1 C d 2 86 0.736983 2 C d 2 - 21 -0.656357 1 C d -1 78 0.656357 2 C d -1 - 24 0.644516 1 C d 2 81 -0.644516 2 C d 2 - - Vector 489 Occ=0.000000D+00 E= 6.370627D+00 Symmetry=a1g - MO Center= 3.0D-14, -2.8D-14, -2.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.932933 1 C d 0 89 -1.932933 2 C d 0 - 16 1.765216 1 C pz 73 -1.765216 2 C pz - 13 -1.581023 1 C pz 70 1.581023 2 C pz - 6 1.468031 1 C s 63 1.468031 2 C s - 45 1.121884 1 C f 0 102 -1.121884 2 C f 0 - - Vector 490 Occ=0.000000D+00 E= 6.492839D+00 Symmetry=a2u - MO Center= 1.3D-15, 1.9D-15, -6.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.608608 1 C pz 73 4.608608 2 C pz - 13 -1.584533 1 C pz 70 -1.584533 2 C pz - 32 -1.409048 1 C d 0 89 1.409048 2 C d 0 - 27 1.073323 1 C d 0 84 -1.073323 2 C d 0 - 45 -1.047418 1 C f 0 102 -1.047418 2 C f 0 - - Vector 491 Occ=0.000000D+00 E= 6.496615D+00 Symmetry=eg - MO Center= -1.1D-14, 3.2D-14, -6.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.527020 1 C d -1 88 1.527020 2 C d -1 - 44 -1.246201 1 C f -1 101 1.246201 2 C f -1 - 33 1.230924 1 C d 1 90 1.230924 2 C d 1 - 46 -1.004557 1 C f 1 103 1.004557 2 C f 1 - 12 -0.776581 1 C py 69 0.776581 2 C py - - Vector 492 Occ=0.000000D+00 E= 6.496615D+00 Symmetry=eg - MO Center= 1.1D-15, -6.0D-15, -2.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.527020 1 C d 1 90 1.527020 2 C d 1 - 46 -1.246201 1 C f 1 103 1.246201 2 C f 1 - 31 -1.230924 1 C d -1 88 -1.230924 2 C d -1 - 44 1.004557 1 C f -1 101 -1.004557 2 C f -1 - 11 0.776581 1 C px 68 -0.776581 2 C px - - Vector 493 Occ=0.000000D+00 E= 6.551528D+00 Symmetry=a1u - MO Center= 3.9D-14, 3.3D-14, -1.5D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.785784 1 C f -3 48 0.785784 1 C f 3 - 99 0.785784 2 C f -3 105 0.785784 2 C f 3 - 35 -0.623030 1 C f -3 41 -0.623030 1 C f 3 - 92 -0.623030 2 C f -3 98 -0.623030 2 C f 3 - 166 0.278785 3 Br d 2 391 -0.278785 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.603013D+00 Symmetry=eg - MO Center= -4.6D-13, -3.8D-13, -1.8D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.702019 1 C px 71 -1.702019 2 C px - 34 1.683911 1 C d 2 91 1.683911 2 C d 2 - 15 1.469420 1 C py 72 -1.469420 2 C py - 199 -1.002507 4 Br s 499 -1.002507 8 Br s - 274 0.921056 5 Br s 424 0.921056 7 Br s - - Vector 495 Occ=0.000000D+00 E= 6.603013D+00 Symmetry=eg - MO Center= -8.6D-15, -5.7D-14, -1.1D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.702019 1 C py 72 -1.702019 2 C py - 30 -1.683911 1 C d -2 87 -1.683911 2 C d -2 - 14 -1.469420 1 C px 71 1.469420 2 C px - 124 -1.110570 3 Br s 349 -1.110570 6 Br s - 36 0.824900 1 C f -2 43 -0.825428 1 C f -2 - - Vector 496 Occ=0.000000D+00 E= 6.670265D+00 Symmetry=a1g - MO Center= -9.0D-15, 2.0D-14, 1.1D-12, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.346088 1 C s 63 2.346088 2 C s - 7 -2.319389 1 C s 64 -2.319389 2 C s - 5 -1.093395 1 C s 62 -1.093395 2 C s - 124 0.980657 3 Br s 199 0.980657 4 Br s - 274 0.980657 5 Br s 349 0.980657 6 Br s - - Vector 497 Occ=0.000000D+00 E= 6.719370D+00 Symmetry=a2u - MO Center= 4.5D-13, 4.0D-13, -9.8D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.915345 1 C pz 73 7.915345 2 C pz - 7 -6.475288 1 C s 64 6.475288 2 C s - 32 -3.009140 1 C d 0 89 3.009140 2 C d 0 - 6 -2.598150 1 C s 63 2.598150 2 C s - 124 -1.078630 3 Br s 199 -1.078630 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.789068D+00 Symmetry=eu - MO Center= -5.1D-14, -1.3D-13, -5.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.205246 1 C px 71 3.205246 2 C px - 199 -2.598104 4 Br s 499 2.598104 8 Br s - 34 2.551829 1 C d 2 91 -2.551829 2 C d 2 - 216 1.963948 4 Br px 516 1.963948 8 Br px - 15 1.948896 1 C py 72 1.948896 2 C py - - Vector 499 Occ=0.000000D+00 E= 6.789068D+00 Symmetry=eu - MO Center= -2.4D-14, 9.1D-15, 6.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.205246 1 C py 72 3.205246 2 C py - 124 -2.629918 3 Br s 349 2.629918 6 Br s - 30 -2.551829 1 C d -2 87 2.551829 2 C d -2 - 14 -1.948896 1 C px 71 -1.948896 2 C px - 274 1.870131 5 Br s 424 -1.870131 7 Br s - - Vector 500 Occ=0.000000D+00 E= 6.858916D+00 Symmetry=a2g - MO Center= 6.9D-15, 4.2D-15, 1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.987372 1 C f -3 48 0.987372 1 C f 3 - 99 -0.987372 2 C f -3 105 -0.987372 2 C f 3 - 35 -0.683780 1 C f -3 41 -0.683780 1 C f 3 - 92 0.683780 2 C f -3 98 0.683780 2 C f 3 - 217 -0.335779 4 Br py 291 -0.335779 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.972438D+00 Symmetry=eu - MO Center= -6.1D-14, -2.0D-13, -7.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.203630 3 Br s 350 -1.203630 6 Br s - 25 1.179748 1 C d -2 82 -1.179748 2 C d -2 - 28 -0.804558 1 C d 1 85 0.804558 2 C d 1 - 200 -0.803902 4 Br s 500 0.803902 8 Br s - 20 -0.794686 1 C d -2 77 0.794686 2 C d -2 - - Vector 502 Occ=0.000000D+00 E= 6.972438D+00 Symmetry=eu - MO Center= -1.6D-13, 1.9D-14, -3.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.179748 1 C d 2 86 -1.179748 2 C d 2 - 275 1.159050 5 Br s 425 -1.159050 7 Br s - 200 -0.925699 4 Br s 500 0.925699 8 Br s - 26 0.804558 1 C d -1 83 -0.804558 2 C d -1 - 24 -0.794686 1 C d 2 81 0.794686 2 C d 2 - - Vector 503 Occ=0.000000D+00 E= 7.036594D+00 Symmetry=eu - MO Center= 4.0D-14, 6.0D-14, -3.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -0.817022 1 C f 1 103 -0.817022 2 C f 1 - 43 0.808459 1 C f -2 100 0.808459 2 C f -2 - 125 -0.797561 3 Br s 350 0.797561 6 Br s - 30 -0.722623 1 C d -2 87 0.722623 2 C d -2 - 39 0.693087 1 C f 1 96 0.693087 2 C f 1 - - Vector 504 Occ=0.000000D+00 E= 7.036594D+00 Symmetry=eu - MO Center= -1.0D-14, 3.7D-14, 1.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.817022 1 C f -1 101 0.817022 2 C f -1 - 47 0.808459 1 C f 2 104 0.808459 2 C f 2 - 275 -0.782577 5 Br s 425 0.782577 7 Br s - 34 -0.722623 1 C d 2 91 0.722623 2 C d 2 - 37 -0.693087 1 C f -1 94 -0.693087 2 C f -1 - - Vector 505 Occ=0.000000D+00 E= 7.058442D+00 Symmetry=eg - MO Center= 2.7D-13, 3.1D-14, 1.2D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.686917 1 C px 71 -2.686917 2 C px - 199 -2.072353 4 Br s 499 -2.072353 8 Br s - 216 1.697611 4 Br px 516 -1.697611 8 Br px - 200 -1.442773 4 Br s 500 -1.442773 8 Br s - 274 1.330899 5 Br s 424 1.330899 7 Br s - - Vector 506 Occ=0.000000D+00 E= 7.058442D+00 Symmetry=eg - MO Center= -3.3D-14, 1.7D-13, 8.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.686917 1 C py 72 -2.686917 2 C py - 124 -1.964868 3 Br s 349 -1.964868 6 Br s - 274 1.624552 5 Br s 424 1.624552 7 Br s - 125 -1.367942 3 Br s 350 -1.367942 6 Br s - 31 1.301587 1 C d -1 88 1.301587 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.262341D+00 Symmetry=a1g - MO Center= 5.8D-14, 3.8D-15, -6.1D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.685565 1 C s 63 6.685565 2 C s - 16 4.520272 1 C pz 73 -4.520272 2 C pz - 32 -2.560648 1 C d 0 89 -2.560648 2 C d 0 - 13 -2.133131 1 C pz 70 2.133131 2 C pz - 5 -1.550601 1 C s 62 -1.550601 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.698837D+00 Symmetry=eg - MO Center= -3.1D-15, 5.2D-14, 4.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.707758 1 C d 1 85 1.707758 2 C d 1 - 46 -1.411520 1 C f 1 103 1.411520 2 C f 1 - 23 -0.882761 1 C d 1 80 -0.882761 2 C d 1 - 26 0.812234 1 C d -1 83 0.812234 2 C d -1 - 33 0.787574 1 C d 1 90 0.787574 2 C d 1 - - Vector 509 Occ=0.000000D+00 E= 7.698837D+00 Symmetry=eg - MO Center= -1.1D-14, -7.7D-15, 2.8D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.707758 1 C d -1 83 1.707758 2 C d -1 - 44 -1.411520 1 C f -1 101 1.411520 2 C f -1 - 21 -0.882761 1 C d -1 78 -0.882761 2 C d -1 - 28 -0.812234 1 C d 1 85 -0.812234 2 C d 1 - 31 0.787574 1 C d -1 88 0.787574 2 C d -1 - - Vector 510 Occ=0.000000D+00 E= 8.144549D+00 Symmetry=a1g - MO Center= -7.9D-14, 8.5D-15, 6.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.888252 1 C s 64 4.888252 2 C s - 122 -3.515138 3 Br s 197 -3.515138 4 Br s - 272 -3.515138 5 Br s 347 -3.515138 6 Br s - 422 -3.515138 7 Br s 497 -3.515138 8 Br s - 123 3.393963 3 Br s 198 3.393963 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.221306D+00 Symmetry=a2u - MO Center= -3.7D-12, 7.9D-13, -1.6D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.256051 1 C pz 73 10.256051 2 C pz - 6 -6.306429 1 C s 63 6.306429 2 C s - 7 -3.550862 1 C s 64 3.550862 2 C s - 123 3.483318 3 Br s 198 3.483318 4 Br s - 273 3.483318 5 Br s 348 -3.483318 6 Br s - - Vector 512 Occ=0.000000D+00 E= 8.364415D+00 Symmetry=eg - MO Center= -4.8D-12, 3.4D-12, 3.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.404269 1 C px 71 -7.404269 2 C px - 123 -5.607320 3 Br s 348 -5.607320 6 Br s - 198 5.512206 4 Br s 498 5.512206 8 Br s - 124 4.872556 3 Br s 349 4.872556 6 Br s - 199 -4.789905 4 Br s 499 -4.789905 8 Br s - - Vector 513 Occ=0.000000D+00 E= 8.364415D+00 Symmetry=eg - MO Center= 1.2D-14, 1.9D-13, 1.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.404269 1 C py 72 -7.404269 2 C py - 273 -6.419861 5 Br s 423 -6.419861 7 Br s - 274 5.578625 5 Br s 424 5.578625 7 Br s - 272 5.410241 5 Br s 422 5.410241 7 Br s - 292 4.935586 5 Br py 442 -4.935586 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.521025D+00 Symmetry=eu - MO Center= 2.4D-12, 1.6D-12, 3.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.952307 1 C px 71 7.952307 2 C px - 198 6.647454 4 Br s 498 -6.647454 8 Br s - 216 6.052274 4 Br px 516 6.052274 8 Br px - 199 -5.850919 4 Br s 499 5.850919 8 Br s - 197 -5.327954 4 Br s 497 5.327954 8 Br s - - Vector 515 Occ=0.000000D+00 E= 8.521025D+00 Symmetry=eu - MO Center= 3.1D-12, -5.3D-12, -7.3D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.952307 1 C py 72 7.952307 2 C py - 123 6.673276 3 Br s 348 -6.673276 6 Br s - 124 -5.873647 3 Br s 349 5.873647 6 Br s - 122 -5.348650 3 Br s 347 5.348650 6 Br s - 125 -5.030394 3 Br s 350 5.030394 6 Br s - - Vector 516 Occ=0.000000D+00 E= 8.574017D+00 Symmetry=a2u - MO Center= 2.5D-12, -7.0D-13, -2.4D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.690766 1 C s 63 -18.690766 2 C s - 7 9.289010 1 C s 64 -9.289010 2 C s - 5 -8.560450 1 C s 62 8.560450 2 C s - 13 -5.353310 1 C pz 70 -5.353310 2 C pz - 27 3.297635 1 C d 0 84 -3.297635 2 C d 0 - - Vector 517 Occ=0.000000D+00 E= 8.941507D+00 Symmetry=a2u - MO Center= 2.2D-13, -4.8D-14, -7.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.912997 1 C s 63 -5.912997 2 C s - 5 -5.096058 1 C s 62 5.096058 2 C s - 4 3.148763 1 C s 61 -3.148763 2 C s - 16 2.085157 1 C pz 73 2.085157 2 C pz - 216 1.817935 4 Br px 292 -1.817935 5 Br py - - Vector 518 Occ=0.000000D+00 E= 9.227855D+00 Symmetry=a1g - MO Center= 2.5D-13, 8.4D-14, 1.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.054180 1 C s 63 -8.054180 2 C s - 5 7.658681 1 C s 62 7.658681 2 C s - 7 -4.931004 1 C s 64 -4.931004 2 C s - 4 -3.919628 1 C s 61 -3.919628 2 C s - 216 -2.397758 4 Br px 292 2.397758 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.346923D+01 Symmetry=eg - MO Center= -2.6D-15, 1.2D-14, -2.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.256776 5 Br px 432 -2.256776 7 Br px - 285 -2.073750 5 Br px 435 2.073750 7 Br px - 208 -1.836905 4 Br py 508 1.836905 8 Br py - 211 1.688172 4 Br py 511 -1.688172 8 Br py - 134 -1.336737 3 Br pz 359 1.336737 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.346923D+01 Symmetry=eg - MO Center= 1.9D-15, -2.0D-15, -1.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 1.745067 3 Br px 357 -1.745067 6 Br px - 133 1.615522 3 Br py 358 -1.615522 6 Br py - 135 -1.603716 3 Br px 360 1.603716 6 Br px - 136 -1.484039 3 Br py 361 1.484039 6 Br py - 208 1.456455 4 Br py 508 -1.456455 8 Br py - - Vector 521 Occ=0.000000D+00 E= 1.348495D+01 Symmetry=a1g - MO Center= -1.1D-15, -8.3D-16, -5.0D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.833317 3 Br pz 209 1.833317 4 Br pz - 284 1.833317 5 Br pz 359 -1.833317 6 Br pz - 434 -1.833317 7 Br pz 509 -1.833317 8 Br pz - 137 -1.696786 3 Br pz 212 -1.696786 4 Br pz - 287 -1.696786 5 Br pz 362 1.696786 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.352949D+01 Symmetry=eu - MO Center= 4.2D-15, -3.9D-16, 1.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.976063 3 Br pz 359 1.976063 6 Br pz - 137 -1.833653 3 Br pz 362 -1.833653 6 Br pz - 282 -1.657133 5 Br px 432 -1.657133 7 Br px - 285 1.535508 5 Br px 435 1.535508 7 Br px - 208 1.427217 4 Br py 508 1.427217 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.352949D+01 Symmetry=eu - MO Center= 6.9D-16, 1.1D-15, 6.9D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.904001 5 Br pz 434 1.904001 7 Br pz - 287 -1.766785 5 Br pz 437 -1.766785 7 Br pz - 209 -1.518640 4 Br pz 509 -1.518640 8 Br pz - 212 1.409196 4 Br pz 512 1.409196 8 Br pz - 132 -1.332300 3 Br px 357 -1.332300 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.353765D+01 Symmetry=a1u - MO Center= 6.2D-16, -3.1D-15, 0.0D+00, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.942445 4 Br py 282 1.942445 5 Br px - 432 1.942445 7 Br px 508 1.942445 8 Br py - 211 -1.805413 4 Br py 285 -1.805413 5 Br px - 435 -1.805413 7 Br px 511 -1.805413 8 Br py - 132 -1.421968 3 Br px 133 -1.421968 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.356109D+01 Symmetry=eu - MO Center= 8.2D-15, -2.6D-15, -1.8D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.022234 5 Br px 432 2.022234 7 Br px - 285 -1.897936 5 Br px 435 -1.897936 7 Br px - 134 1.625018 3 Br pz 359 1.625018 6 Br pz - 208 -1.556720 4 Br py 508 -1.556720 8 Br py - 137 -1.523000 3 Br pz 362 -1.523000 6 Br pz - - Vector 526 Occ=0.000000D+00 E= 1.356109D+01 Symmetry=eu - MO Center= -2.0D-15, 7.2D-15, -1.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.645349 3 Br py 358 1.645349 6 Br py - 284 1.565758 5 Br pz 434 1.565758 7 Br pz - 136 -1.543717 3 Br py 208 1.542510 4 Br py - 361 -1.543717 6 Br py 508 1.542510 8 Br py - 132 1.497347 3 Br px 357 1.497347 6 Br px - - Vector 527 Occ=0.000000D+00 E= 1.361378D+01 Symmetry=a2u - MO Center= 4.3D-16, -2.5D-15, -1.9D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.327170 1 C s 64 -3.327170 2 C s - 134 1.805149 3 Br pz 209 1.805149 4 Br pz - 284 1.805149 5 Br pz 359 1.805149 6 Br pz - 434 1.805149 7 Br pz 509 1.805149 8 Br pz - 137 -1.699073 3 Br pz 212 -1.699073 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.361702D+01 Symmetry=a2g - MO Center= 3.6D-15, -8.1D-15, -2.8D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.962001 4 Br py 282 1.962001 5 Br px - 432 -1.962001 7 Br px 508 -1.962001 8 Br py - 211 -1.850245 4 Br py 285 -1.850245 5 Br px - 435 1.850245 7 Br px 511 1.850245 8 Br py - 132 -1.436284 3 Br px 133 -1.436284 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.361717D+01 Symmetry=eg - MO Center= -5.9D-15, -3.8D-15, 1.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 2.239041 4 Br pz 509 -2.239041 8 Br pz - 212 -2.107363 4 Br pz 512 2.107363 8 Br pz - 282 -1.341320 5 Br px 432 1.341320 7 Br px - 132 -1.259553 3 Br px 285 1.264883 5 Br px - 357 1.259553 6 Br px 435 -1.264883 7 Br px - - Vector 530 Occ=0.000000D+00 E= 1.361717D+01 Symmetry=eg - MO Center= -3.2D-15, 3.4D-15, 1.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.977273 3 Br pz 359 -1.977273 6 Br pz - 284 -1.900860 5 Br pz 434 1.900860 7 Br pz - 137 -1.860990 3 Br pz 362 1.860990 6 Br pz - 287 1.789071 5 Br pz 437 -1.789071 7 Br pz - 208 -1.402308 4 Br py 508 1.402308 8 Br py - - Vector 531 Occ=0.000000D+00 E= 1.398374D+01 Symmetry=a2u - MO Center= 7.7D-15, 1.0D-15, -5.9D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -1.873538 4 Br px 286 1.873538 5 Br py - 436 1.873538 7 Br py 510 -1.873538 8 Br px - 6 1.862502 1 C s 63 -1.862502 2 C s - 207 1.836997 4 Br px 283 -1.836997 5 Br py - 433 -1.836997 7 Br py 507 1.836997 8 Br px - - Vector 532 Occ=0.000000D+00 E= 1.399837D+01 Symmetry=a1g - MO Center= -2.8D-15, -1.9D-15, -5.2D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.577686 1 C s 64 2.577686 2 C s - 6 -2.155134 1 C s 63 -2.155134 2 C s - 210 1.965314 4 Br px 286 -1.965314 5 Br py - 436 1.965314 7 Br py 510 -1.965314 8 Br px - 207 -1.901351 4 Br px 283 1.901351 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.406404D+01 Symmetry=eu - MO Center= -2.5D-15, 1.1D-14, -2.0D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.932342 3 Br s 350 -2.932342 6 Br s - 135 2.054596 3 Br px 360 2.054596 6 Br px - 136 -1.995333 3 Br py 361 -1.995333 6 Br py - 132 -1.971899 3 Br px 357 -1.971899 6 Br px - 200 -1.961402 4 Br s 500 1.961402 8 Br s - - Vector 534 Occ=0.000000D+00 E= 1.406404D+01 Symmetry=eu - MO Center= 1.1D-14, -1.4D-15, -1.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.825404 5 Br s 425 -2.825404 7 Br s - 286 2.646861 5 Br py 436 2.646861 7 Br py - 283 -2.537658 5 Br py 433 -2.537658 7 Br py - 200 -2.253560 4 Br s 500 2.253560 8 Br s - 210 2.088640 4 Br px 510 2.088640 8 Br px - - Vector 535 Occ=0.000000D+00 E= 1.408967D+01 Symmetry=eg - MO Center= 1.1D-14, 1.2D-14, 2.3D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.719682 4 Br px 510 2.719682 8 Br px - 200 2.689132 4 Br s 500 2.689132 8 Br s - 207 2.608876 4 Br px 507 -2.608876 8 Br px - 213 2.101855 4 Br px 513 -2.101855 8 Br px - 216 -2.040512 4 Br px 516 2.040512 8 Br px - - Vector 536 Occ=0.000000D+00 E= 1.408967D+01 Symmetry=eg - MO Center= 8.2D-15, -3.6D-14, 2.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 2.736777 5 Br py 436 -2.736777 7 Br py - 275 2.705140 5 Br s 425 2.705140 7 Br s - 283 -2.625266 5 Br py 433 2.625266 7 Br py - 289 -2.115218 5 Br py 439 2.115218 7 Br py - 292 2.054080 5 Br py 442 -2.054080 7 Br py - - Vector 537 Occ=0.000000D+00 E= 2.793524D+01 Symmetry=a1g - MO Center= 7.8D-15, -3.2D-14, -7.8D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.275973 1 C s 63 4.275973 2 C s - 5 -3.857614 1 C s 62 -3.857614 2 C s - 4 3.718112 1 C s 61 3.718112 2 C s - 3 -3.616685 1 C s 60 -3.616685 2 C s - 2 1.461554 1 C s 59 1.461554 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.803927D+01 Symmetry=a2u - MO Center= 2.7D-15, 2.9D-15, 7.7D-13, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.842319 1 C s 63 -6.842319 2 C s - 5 -4.330787 1 C s 62 4.330787 2 C s - 4 3.780624 1 C s 61 -3.780624 2 C s - 3 -3.694577 1 C s 60 3.694577 2 C s - 7 3.529168 1 C s 64 -3.529168 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.905815D+01 Symmetry=a1g - MO Center= -7.9D-15, -1.7D-15, -3.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -4.988513 3 Br s 196 -4.988513 4 Br s - 271 -4.988513 5 Br s 346 -4.988513 6 Br s - 421 -4.988513 7 Br s 496 -4.988513 8 Br s - 120 4.909828 3 Br s 195 4.909828 4 Br s - 270 4.909828 5 Br s 345 4.909828 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.916553D+01 Symmetry=a2u - MO Center= -1.3D-13, 1.5D-14, -3.9D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.144914 3 Br s 196 -5.144914 4 Br s - 271 -5.144914 5 Br s 346 5.144914 6 Br s - 421 5.144914 7 Br s 496 5.144914 8 Br s - 120 5.036788 3 Br s 195 5.036788 4 Br s - 270 5.036788 5 Br s 345 -5.036788 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.921053D+01 Symmetry=eg - MO Center= -1.7D-11, -1.7D-11, 3.4D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.304198 5 Br s 421 -7.304198 7 Br s - 270 7.139227 5 Br s 420 7.139227 7 Br s - 272 4.511571 5 Br s 422 4.511571 7 Br s - 121 4.003589 3 Br s 346 4.003589 6 Br s - 120 -3.913165 3 Br s 345 -3.913165 6 Br s - - Vector 542 Occ=0.000000D+00 E= 2.921053D+01 Symmetry=eg - MO Center= 5.8D-14, -1.3D-14, -2.0D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 6.528554 4 Br s 496 6.528554 8 Br s - 195 -6.381102 4 Br s 495 -6.381102 8 Br s - 121 -6.122688 3 Br s 346 -6.122688 6 Br s - 120 5.984403 3 Br s 345 5.984403 6 Br s - 197 -4.032481 4 Br s 497 -4.032481 8 Br s - - Vector 543 Occ=0.000000D+00 E= 2.932441D+01 Symmetry=eu - MO Center= -1.9D-13, 1.6D-11, -2.4D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.992679 5 Br s 421 6.992679 7 Br s - 270 6.794937 5 Br s 420 -6.794937 7 Br s - 196 5.577413 4 Br s 496 -5.577413 8 Br s - 195 -5.419692 4 Br s 495 5.419692 8 Br s - 272 4.379119 5 Br s 422 -4.379119 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.932441D+01 Symmetry=eu - MO Center= 1.7D-11, 2.2D-13, -1.0D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.257346 3 Br s 346 7.257346 6 Br s - 120 7.052119 3 Br s 345 -7.052119 6 Br s - 196 4.854329 4 Br s 496 -4.854329 8 Br s - 195 -4.717056 4 Br s 495 4.717056 8 Br s - 122 4.544864 3 Br s 347 -4.544864 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.454888D+01 Symmetry=a1g - MO Center= -1.0D-14, 8.7D-15, -1.4D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.835723 3 Br s 194 5.835723 4 Br s - 269 5.835723 5 Br s 344 5.835723 6 Br s - 419 5.835723 7 Br s 494 5.835723 8 Br s - 120 -5.428640 3 Br s 195 -5.428640 4 Br s - 270 -5.428640 5 Br s 345 -5.428640 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.469732D+01 Symmetry=a2u - MO Center= 1.1D-14, -1.8D-15, -4.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854683 3 Br s 194 5.854683 4 Br s - 269 5.854683 5 Br s 344 -5.854683 6 Br s - 419 -5.854683 7 Br s 494 -5.854683 8 Br s - 120 -5.466836 3 Br s 195 -5.466836 4 Br s - 270 -5.466836 5 Br s 345 5.466836 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.474088D+01 Symmetry=eg - MO Center= 2.2D-13, -4.0D-14, -3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -7.478811 5 Br s 419 -7.478811 7 Br s - 270 6.990445 5 Br s 420 6.990445 7 Br s - 119 6.830949 3 Br s 344 6.830949 6 Br s - 120 -6.384888 3 Br s 345 -6.384888 6 Br s - 271 -4.571426 5 Br s 421 -4.571426 7 Br s - - Vector 548 Occ=0.000000D+00 E= 9.474088D+01 Symmetry=eg - MO Center= -4.5D-11, -3.6D-11, -8.8D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.261744 4 Br s 494 8.261744 8 Br s - 195 -7.722252 4 Br s 495 -7.722252 8 Br s - 196 5.049994 4 Br s 496 5.049994 8 Br s - 193 -4.721866 4 Br s 493 -4.721866 8 Br s - 119 -4.691937 3 Br s 344 -4.691937 6 Br s - - Vector 549 Occ=0.000000D+00 E= 9.484437D+01 Symmetry=eu - MO Center= -3.5D-12, 5.1D-12, -1.3D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.965330 5 Br s 419 -7.965330 7 Br s - 270 -7.464460 5 Br s 420 7.464460 7 Br s - 119 -6.020049 3 Br s 344 6.020049 6 Br s - 120 5.641501 3 Br s 345 -5.641501 6 Br s - 271 4.910429 5 Br s 421 -4.910429 7 Br s - - Vector 550 Occ=0.000000D+00 E= 9.484437D+01 Symmetry=eu - MO Center= 4.8D-11, 3.1D-11, 9.0D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.074462 4 Br s 494 -8.074462 8 Br s - 195 -7.566730 4 Br s 495 7.566730 8 Br s - 119 -5.721894 3 Br s 344 5.721894 6 Br s - 120 5.362094 3 Br s 345 -5.362094 6 Br s - 196 4.977706 4 Br s 496 -4.977706 8 Br s - - Vector 551 Occ=0.000000D+00 E= 1.487063D+02 Symmetry=a1g - MO Center= -1.1D-16, 1.0D-15, -2.8D-13, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.165802 1 C s 59 6.165802 2 C s - 1 -5.445586 1 C s 58 -5.445586 2 C s - 6 1.940067 1 C s 63 1.940067 2 C s - 3 -1.731852 1 C s 60 -1.731852 2 C s - 5 -1.703524 1 C s 62 -1.703524 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.487447D+02 Symmetry=a2u - MO Center= 8.1D-16, 1.7D-16, 2.8D-13, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.167041 1 C s 59 -6.167041 2 C s - 1 -5.446121 1 C s 58 5.446121 2 C s - 6 3.000221 1 C s 63 -3.000221 2 C s - 5 -1.869939 1 C s 62 1.869939 2 C s - 3 -1.730771 1 C s 60 1.730771 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.212215D+02 Symmetry=a1g - MO Center= -8.3D-12, 1.9D-11, -7.1D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.475134 3 Br s 194 -4.475134 4 Br s - 269 -4.475134 5 Br s 344 -4.475134 6 Br s - 419 -4.475134 7 Br s 494 -4.475134 8 Br s - 118 4.316350 3 Br s 193 4.316350 4 Br s - 268 4.316350 5 Br s 343 4.316350 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.213625D+02 Symmetry=a2u - MO Center= 4.6D-10, -5.7D-11, 7.1D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.489817 3 Br s 194 -4.489817 4 Br s - 269 -4.489817 5 Br s 344 4.489817 6 Br s - 419 4.489817 7 Br s 494 4.489817 8 Br s - 118 4.322977 3 Br s 193 4.322977 4 Br s - 268 4.322977 5 Br s 343 -4.322977 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.214019D+02 Symmetry=eg - MO Center= -2.7D-10, -2.0D-10, 4.0D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -5.914150 4 Br s 494 -5.914150 8 Br s - 193 5.691716 4 Br s 493 5.691716 8 Br s - 269 4.971647 5 Br s 419 4.971647 7 Br s - 268 -4.784662 5 Br s 418 -4.784662 7 Br s - 195 4.187625 4 Br s 495 4.187625 8 Br s - - Vector 556 Occ=0.000000D+00 E= 3.214019D+02 Symmetry=eg - MO Center= -1.9D-10, 2.6D-10, 4.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.284918 3 Br s 344 -6.284918 6 Br s - 118 6.048540 3 Br s 343 6.048540 6 Br s - 120 4.450155 3 Br s 345 4.450155 6 Br s - 269 3.958690 5 Br s 419 3.958690 7 Br s - 117 -3.866450 3 Br s 342 -3.866450 6 Br s - - Vector 557 Occ=0.000000D+00 E= 3.214989D+02 Symmetry=eu - MO Center= 5.6D-12, -1.9D-11, 2.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -5.586264 3 Br s 344 5.586264 6 Br s - 269 5.443190 5 Br s 419 -5.443190 7 Br s - 118 5.369759 3 Br s 343 -5.369759 6 Br s - 268 -5.232230 5 Br s 418 5.232230 7 Br s - 120 3.965809 3 Br s 345 -3.965809 6 Br s - - Vector 558 Occ=0.000000D+00 E= 3.214989D+02 Symmetry=eu - MO Center= 2.6D-12, 7.8D-13, 1.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.367858 4 Br s 494 6.367858 8 Br s - 193 6.121061 4 Br s 493 -6.121061 8 Br s - 195 4.520680 4 Br s 495 -4.520680 8 Br s - 192 -3.910196 4 Br s 492 3.910196 8 Br s - 269 3.307834 5 Br s 419 -3.307834 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819947D+03 Symmetry=a1g - MO Center= 1.7D-12, 3.9D-11, -1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775957 3 Br s 191 3.775957 4 Br s - 266 3.775957 5 Br s 341 3.775957 6 Br s - 416 3.775957 7 Br s 491 3.775957 8 Br s - 117 -2.900378 3 Br s 192 -2.900378 4 Br s - 267 -2.900378 5 Br s 342 -2.900378 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.820209D+03 Symmetry=a2u - MO Center= 5.2D-15, 2.2D-16, 1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776605 3 Br s 191 3.776605 4 Br s - 266 3.776605 5 Br s 341 -3.776605 6 Br s - 416 -3.776605 7 Br s 491 -3.776605 8 Br s - 117 -2.901954 3 Br s 192 -2.901954 4 Br s - 267 -2.901954 5 Br s 342 2.901954 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.820281D+03 Symmetry=eg - MO Center= 1.1D-10, 2.4D-11, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.067273 5 Br s 416 5.067273 7 Br s - 116 -3.995881 3 Br s 341 -3.995881 6 Br s - 267 -3.894099 5 Br s 417 -3.894099 7 Br s - 268 3.687020 5 Br s 418 3.687020 7 Br s - 269 -3.362298 5 Br s 419 -3.362298 7 Br s - - Vector 562 Occ=0.000000D+00 E= 1.820281D+03 Symmetry=eg - MO Center= -1.8D-14, -2.1D-15, 3.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.232614 4 Br s 491 5.232614 8 Br s - 192 -4.021161 4 Br s 492 -4.021161 8 Br s - 193 3.807325 4 Br s 493 3.807325 8 Br s - 116 -3.544159 3 Br s 341 -3.544159 6 Br s - 194 -3.472007 4 Br s 494 -3.472007 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.820460D+03 Symmetry=eu - MO Center= -3.1D-11, -7.7D-11, 6.4D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.051804 5 Br s 416 -5.051804 7 Br s - 191 -4.029415 4 Br s 491 4.029415 8 Br s - 267 -3.883195 5 Br s 417 3.883195 7 Br s - 268 3.679203 5 Br s 418 -3.679203 7 Br s - 269 -3.359191 5 Br s 419 3.359191 7 Br s - - Vector 564 Occ=0.000000D+00 E= 1.820460D+03 Symmetry=eu - MO Center= -8.1D-11, 1.4D-11, 9.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.243044 3 Br s 341 -5.243044 6 Br s - 117 -4.030197 3 Br s 342 4.030197 6 Br s - 118 3.818482 3 Br s 343 -3.818482 6 Br s - 191 -3.506937 4 Br s 491 3.506937 8 Br s - 119 -3.486356 3 Br s 344 3.486356 6 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eu + MO Center= -3.9D-16, 4.3D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512602 5 Br s 255 0.512602 7 Br s + 111 0.483609 4 Br s 303 -0.483609 8 Br s + 63 0.028994 3 Br s 207 -0.028994 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eu + MO Center= -2.8D-17, -5.4D-16, -1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575163 3 Br s 207 -0.575163 6 Br s + 111 -0.312691 4 Br s 303 0.312691 8 Br s + 159 -0.262472 5 Br s 255 0.262472 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=a1g + MO Center= -1.7D-16, 3.2D-16, 8.3D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407218 3 Br s 111 0.407218 4 Br s + 159 0.407218 5 Br s 207 0.407218 6 Br s + 255 0.407218 7 Br s 303 0.407218 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=a2u + MO Center= -1.1D-16, 0.0D+00, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407218 3 Br s 111 0.407218 4 Br s + 159 0.407218 5 Br s 207 -0.407218 6 Br s + 255 -0.407218 7 Br s 303 -0.407218 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eg + MO Center= 1.1D-16, 8.3D-17, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.549334 4 Br s 303 0.549334 8 Br s + 159 -0.424382 5 Br s 255 -0.424382 7 Br s + 63 -0.124952 3 Br s 207 -0.124952 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eg + MO Center= -7.0D-16, 8.5D-16, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.562175 3 Br s 207 0.562175 6 Br s + 159 -0.389299 5 Br s 255 -0.389299 7 Br s + 111 -0.172876 4 Br s 303 -0.172876 8 Br s + + Vector 7 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=eu + MO Center= -1.7D-16, -2.7D-16, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599748 3 Br s 208 -0.599748 6 Br s + 112 -0.326103 4 Br s 304 0.326103 8 Br s + 160 -0.273645 5 Br s 256 0.273645 7 Br s + 63 -0.187904 3 Br s 207 0.187904 6 Br s + 111 0.102170 4 Br s 303 -0.102170 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=eu + MO Center= 1.3D-08, 1.6D-09, 1.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534540 5 Br s 256 0.534540 7 Br s + 112 0.504253 4 Br s 304 -0.504253 8 Br s + 159 0.167474 5 Br s 255 -0.167474 7 Br s + 111 -0.157985 4 Br s 303 0.157985 8 Br s + 64 0.030287 3 Br s 208 -0.030287 6 Br s + + Vector 9 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=a1g + MO Center= -6.3D-09, -7.0D-09, 5.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424626 3 Br s 112 0.424626 4 Br s + 160 0.424626 5 Br s 208 0.424626 6 Br s + 256 0.424626 7 Br s 304 0.424626 8 Br s + 63 -0.133037 3 Br s 111 -0.133037 4 Br s + 159 -0.133037 5 Br s 207 -0.133037 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.197472D+01 Symmetry=a2u + MO Center= -1.7D-16, -5.6D-17, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424618 3 Br s 112 0.424618 4 Br s + 160 0.424618 5 Br s 208 -0.424618 6 Br s + 256 -0.424618 7 Br s 304 -0.424618 8 Br s + 63 -0.133039 3 Br s 111 -0.133039 4 Br s + 159 -0.133039 5 Br s 207 0.133039 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.197472D+01 Symmetry=eg + MO Center= -1.2D-09, 6.4D-09, -9.0D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.600230 5 Br s 256 0.600230 7 Br s + 64 -0.315593 3 Br s 208 -0.315593 6 Br s + 112 -0.284638 4 Br s 304 -0.284638 8 Br s + 159 -0.188063 5 Br s 255 -0.188063 7 Br s + 63 0.098881 3 Br s 207 0.098881 6 Br s + + Vector 12 Occ=2.000000D+00 E=-6.197472D+01 Symmetry=eg + MO Center= -5.1D-09, -9.4D-10, -4.0D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.528751 4 Br s 304 -0.528751 8 Br s + 64 0.510879 3 Br s 208 0.510879 6 Br s + 111 0.165667 4 Br s 303 0.165667 8 Br s + 63 -0.160068 3 Br s 207 -0.160068 6 Br s + 113 -0.025068 4 Br s 305 -0.025068 8 Br s + + Vector 13 Occ=2.000000D+00 E=-5.581038D+01 Symmetry=a1g + MO Center= -2.8D-17, 1.9D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364974 4 Br px 166 -0.364974 5 Br py + 262 0.364974 7 Br py 309 -0.364974 8 Br px + 69 -0.267179 3 Br px 70 0.267179 3 Br py + 213 0.267179 6 Br px 214 -0.267179 6 Br py + 71 0.147274 3 Br pz 119 0.147274 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.581037D+01 Symmetry=eu + MO Center= -2.6D-10, 1.9D-09, -2.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459718 5 Br py 262 0.459718 7 Br py + 117 0.433740 4 Br px 309 0.433740 8 Br px + 167 -0.184961 5 Br pz 263 -0.184961 7 Br pz + 119 0.174497 4 Br pz 311 0.174497 8 Br pz + 165 0.122698 5 Br px 261 0.122698 7 Br px + + Vector 15 Occ=2.000000D+00 E=-5.581037D+01 Symmetry=eu + MO Center= 2.5D-16, 1.5D-16, -5.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377471 3 Br px 70 -0.377544 3 Br py + 213 0.377471 6 Br px 214 -0.377544 6 Br py + 117 0.280138 4 Br px 309 0.280138 8 Br px + 166 -0.235088 5 Br py 262 -0.235088 7 Br py + 71 -0.207534 3 Br pz 215 -0.207534 6 Br pz + + Vector 16 Occ=2.000000D+00 E=-5.581036D+01 Symmetry=a2u + MO Center= 2.2D-08, -1.0D-08, 3.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365471 4 Br px 166 -0.365471 5 Br py + 262 -0.365471 7 Br py 309 0.365471 8 Br px + 69 -0.267543 3 Br px 70 0.267543 3 Br py + 213 -0.267543 6 Br px 214 0.267543 6 Br py + 71 0.145973 3 Br pz 119 0.145973 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.581036D+01 Symmetry=eg + MO Center= -5.4D-10, 9.2D-09, 2.1D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.494151 5 Br py 262 -0.494151 7 Br py + 69 -0.277034 3 Br px 70 0.276309 3 Br py + 213 0.277034 6 Br px 214 -0.276309 6 Br py + 167 -0.197604 5 Br pz 263 0.197604 7 Br pz + 71 0.151116 3 Br pz 215 -0.151116 6 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.581036D+01 Symmetry=eg + MO Center= -2.2D-08, -8.0D-10, 4.6D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.503491 4 Br px 309 -0.503491 8 Br px + 69 0.257629 3 Br px 70 -0.258406 3 Br py + 213 -0.257629 6 Br px 214 0.258406 6 Br py + 119 0.201334 4 Br pz 311 -0.201334 8 Br pz + 166 0.151262 5 Br py 262 -0.151262 7 Br py + + Vector 19 Occ=2.000000D+00 E=-5.580543D+01 Symmetry=a1g + MO Center= -1.3D-09, 7.8D-10, 3.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377866 3 Br pz 119 0.377866 4 Br pz + 167 0.377866 5 Br pz 215 -0.377866 6 Br pz + 263 -0.377866 7 Br pz 311 -0.377866 8 Br pz + 117 -0.142279 4 Br px 166 0.142279 5 Br py + 262 -0.142279 7 Br py 309 0.142279 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.580542D+01 Symmetry=eu + MO Center= 1.1D-09, -1.0D-09, 4.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.532572 3 Br pz 215 0.532572 6 Br pz + 119 -0.289527 4 Br pz 311 -0.289527 8 Br pz + 167 -0.243045 5 Br pz 263 -0.243045 7 Br pz + 69 0.147884 3 Br px 213 0.147884 6 Br px + 70 -0.145031 3 Br py 214 -0.145031 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.580542D+01 Symmetry=eu + MO Center= 2.0D-10, 2.2D-10, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.474639 5 Br pz 263 -0.474639 7 Br pz + 119 0.447802 4 Br pz 311 0.447802 8 Br pz + 166 -0.173574 5 Br py 262 -0.173574 7 Br py + 117 -0.162589 4 Br px 309 -0.162589 8 Br px + 118 -0.066092 4 Br py 310 -0.066092 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.580541D+01 Symmetry=eg + MO Center= -3.6D-16, 6.1D-15, -1.9D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.514935 5 Br pz 263 -0.514935 7 Br pz + 71 -0.383263 3 Br pz 215 0.383263 6 Br pz + 166 0.191767 5 Br py 262 -0.191767 7 Br py + 119 -0.131672 4 Br pz 311 0.131672 8 Br pz + 69 -0.106936 3 Br px 213 0.106936 6 Br px + + Vector 23 Occ=2.000000D+00 E=-5.580541D+01 Symmetry=eg + MO Center= -2.3D-15, -9.7D-17, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.518575 4 Br pz 311 -0.518575 8 Br pz + 71 -0.373318 3 Br pz 215 0.373318 6 Br pz + 117 -0.193155 4 Br px 309 0.193155 8 Br px + 167 -0.145256 5 Br pz 263 0.145256 7 Br pz + 70 0.104281 3 Br py 214 -0.104281 6 Br py + + Vector 24 Occ=2.000000D+00 E=-5.580541D+01 Symmetry=a2u + MO Center= 1.1D-16, -1.9D-16, -3.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378389 3 Br pz 119 0.378389 4 Br pz + 167 0.378389 5 Br pz 215 0.378389 6 Br pz + 263 0.378389 7 Br pz 311 0.378389 8 Br pz + 117 -0.141003 4 Br px 166 0.141003 5 Br py + 262 0.141003 7 Br py 309 -0.141003 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=eg + MO Center= 1.1D-16, -4.0D-15, -1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.536601 4 Br py 310 -0.536601 8 Br py + 70 0.285249 3 Br py 214 -0.285249 6 Br py + 69 0.282854 3 Br px 213 -0.282854 6 Br px + 165 -0.147835 5 Br px 261 0.147835 7 Br px + 117 -0.143169 4 Br px 309 0.143169 8 Br px + + Vector 26 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=eg + MO Center= -8.4D-15, -2.2D-16, 5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.533907 5 Br px 261 -0.533907 7 Br px + 69 0.290637 3 Br px 213 -0.290637 6 Br px + 70 0.288287 3 Br py 214 -0.288287 6 Br py + 166 -0.142402 5 Br py 262 0.142402 7 Br py + 118 -0.137736 4 Br py 310 0.137736 8 Br py + + Vector 27 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=eu + MO Center= 4.8D-12, 5.1D-12, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404688 3 Br px 70 0.404189 3 Br py + 213 0.404688 6 Br px 214 0.404189 6 Br py + 118 0.285698 4 Br py 310 0.285698 8 Br py + 165 0.260700 5 Br px 261 0.260700 7 Br px + 117 -0.088520 4 Br px 309 -0.088520 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=eu + MO Center= 1.4D-12, -1.3D-12, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.487320 5 Br px 261 -0.487320 7 Br px + 118 0.473098 4 Br py 310 0.473098 8 Br py + 166 0.123878 5 Br py 262 0.123878 7 Br py + 117 -0.119435 4 Br px 309 -0.119435 8 Br px + 71 0.037725 3 Br pz 215 0.037725 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=a2g + MO Center= -2.9D-15, 2.3D-15, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391750 4 Br py 165 0.391750 5 Br px + 261 -0.391750 7 Br px 310 -0.391750 8 Br py + 69 -0.286781 3 Br px 70 -0.286781 3 Br py + 213 0.286781 6 Br px 214 0.286781 6 Br py + 117 -0.104969 4 Br px 166 -0.104969 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=a1u + MO Center= -2.2D-16, 6.9D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391751 4 Br py 165 0.391751 5 Br px + 261 0.391751 7 Br px 310 0.391751 8 Br py + 69 -0.286782 3 Br px 70 -0.286782 3 Br py + 213 -0.286782 6 Br px 214 -0.286782 6 Br py + 117 -0.104969 4 Br px 166 -0.104969 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.018114D+01 Symmetry=a1g + MO Center= -6.1D-17, -4.9D-17, -3.9D-10, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430858 1 C s 33 0.430858 2 C s + 1 0.330815 1 C s 32 0.330815 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.018107D+01 Symmetry=a2u + MO Center= 5.1D-21, -1.2D-20, 3.9D-10, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430770 1 C s 33 -0.430770 2 C s + 1 0.330838 1 C s 32 -0.330838 2 C s + 5 0.026402 1 C s 36 -0.026402 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.505361D+00 Symmetry=eu + MO Center= -1.5D-09, 1.7D-09, -1.0D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.340252 3 Br s 209 -0.340252 6 Br s + 66 0.291441 3 Br s 210 -0.291441 6 Br s + 64 -0.289657 3 Br s 208 0.289657 6 Br s + 113 -0.184838 4 Br s 305 0.184838 8 Br s + 114 -0.158321 4 Br s 306 0.158321 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.505361D+00 Symmetry=eu + MO Center= 1.2D-09, 1.4D-09, -2.8D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303161 5 Br s 257 0.303161 7 Br s + 113 0.286174 4 Br s 305 -0.286174 8 Br s + 162 -0.259670 5 Br s 258 0.259670 7 Br s + 160 0.258081 5 Br s 256 -0.258081 7 Br s + 114 0.245120 4 Br s 306 -0.245120 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.505359D+00 Symmetry=a1g + MO Center= 1.5D-09, -2.8D-09, -4.0D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.240893 3 Br s 113 0.240893 4 Br s + 161 0.240893 5 Br s 209 0.240893 6 Br s + 257 0.240893 7 Br s 305 0.240893 8 Br s + 66 0.206326 3 Br s 114 0.206326 4 Br s + 162 0.206326 5 Br s 210 0.206326 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.505356D+00 Symmetry=a2u + MO Center= -1.7D-16, -2.5D-16, 4.0D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.240824 3 Br s 113 0.240824 4 Br s + 161 0.240824 5 Br s 209 -0.240824 6 Br s + 257 -0.240824 7 Br s 305 -0.240824 8 Br s + 66 0.206534 3 Br s 114 0.206534 4 Br s + 162 0.206534 5 Br s 210 -0.206534 6 Br s + + Vector 37 Occ=2.000000D+00 E=-8.505353D+00 Symmetry=eg + MO Center= -2.1D-10, 9.0D-11, -3.0D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.340256 4 Br s 305 0.340256 8 Br s + 114 0.291937 4 Br s 306 0.291937 8 Br s + 112 -0.289815 4 Br s 304 -0.289815 8 Br s + 161 -0.182186 5 Br s 257 -0.182186 7 Br s + 65 -0.158070 3 Br s 209 -0.158070 6 Br s + + Vector 38 Occ=2.000000D+00 E=-8.505353D+00 Symmetry=eg + MO Center= -9.3D-10, -4.4D-10, 1.6D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.301632 3 Br s 209 0.301632 6 Br s + 161 -0.287708 5 Br s 257 -0.287708 7 Br s + 66 0.258798 3 Br s 210 0.258798 6 Br s + 64 -0.256917 3 Br s 208 -0.256917 6 Br s + 162 -0.246852 5 Br s 258 -0.246852 7 Br s + + Vector 39 Occ=2.000000D+00 E=-6.352589D+00 Symmetry=a1g + MO Center= -1.6D-08, 1.2D-08, -6.6D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388827 4 Br px 169 -0.388827 5 Br py + 265 0.388827 7 Br py 312 -0.388827 8 Br px + 72 -0.284641 3 Br px 73 0.284641 3 Br py + 216 0.284641 6 Br px 217 -0.284641 6 Br py + 74 0.155182 3 Br pz 122 0.155182 4 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.352588D+00 Symmetry=eu + MO Center= 6.1D-10, 7.3D-10, -4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.497432 5 Br py 265 0.497432 7 Br py + 120 0.451744 4 Br px 312 0.451744 8 Br px + 170 -0.198509 5 Br pz 266 -0.198509 7 Br pz + 166 -0.195410 5 Br py 262 -0.195410 7 Br py + 122 0.180277 4 Br pz 314 0.180277 8 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.352588D+00 Symmetry=eu + MO Center= 1.6D-08, -1.3D-08, -2.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.401170 3 Br px 73 -0.401169 3 Br py + 216 0.401170 6 Br px 217 -0.401169 6 Br py + 120 0.313572 4 Br px 312 0.313572 8 Br px + 169 -0.234440 5 Br py 265 -0.234440 7 Br py + 74 -0.218692 3 Br pz 218 -0.218692 6 Br pz + + Vector 42 Occ=2.000000D+00 E=-6.352588D+00 Symmetry=a2u + MO Center= -5.6D-17, 5.0D-16, 6.6D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388853 4 Br px 169 -0.388853 5 Br py + 265 -0.388853 7 Br py 312 0.388853 8 Br px + 72 -0.284660 3 Br px 73 0.284660 3 Br py + 216 -0.284660 6 Br px 217 0.284660 6 Br py + 74 0.155182 3 Br pz 122 0.155182 4 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.352587D+00 Symmetry=eg + MO Center= -1.6D-15, 4.2D-17, 2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.519873 4 Br px 312 -0.519873 8 Br px + 72 0.303971 3 Br px 73 -0.303969 3 Br py + 216 -0.303971 6 Br px 217 0.303969 6 Br py + 122 0.207455 4 Br pz 314 -0.207455 8 Br pz + 117 -0.204224 4 Br px 309 0.204224 8 Br px + + Vector 44 Occ=2.000000D+00 E=-6.352587D+00 Symmetry=eg + MO Center= 1.2D-16, 0.0D+00, -7.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.539882 5 Br py 265 -0.539882 7 Br py + 72 -0.263950 3 Br px 73 0.263952 3 Br py + 216 0.263950 6 Br px 217 -0.263952 6 Br py + 170 -0.215439 5 Br pz 266 0.215439 7 Br pz + 166 -0.212085 5 Br py 262 0.212085 7 Br py + + Vector 45 Occ=2.000000D+00 E=-6.337863D+00 Symmetry=a1g + MO Center= 0.0D+00, 1.7D-16, 3.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402761 3 Br pz 122 0.402761 4 Br pz + 170 0.402761 5 Br pz 218 -0.402761 6 Br pz + 266 -0.402761 7 Br pz 314 -0.402761 8 Br pz + 71 -0.158186 3 Br pz 119 -0.158186 4 Br pz + 167 -0.158186 5 Br pz 215 0.158186 6 Br pz + + Vector 46 Occ=2.000000D+00 E=-6.337862D+00 Symmetry=eu + MO Center= -6.9D-16, 1.8D-16, 5.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.568900 3 Br pz 218 0.568900 6 Br pz + 122 -0.309271 4 Br pz 314 -0.309271 8 Br pz + 170 -0.259629 5 Br pz 266 -0.259629 7 Br pz + 71 -0.223435 3 Br pz 215 -0.223435 6 Br pz + 72 0.155151 3 Br px 73 -0.155049 3 Br py + + Vector 47 Occ=2.000000D+00 E=-6.337862D+00 Symmetry=eu + MO Center= 5.6D-17, -1.1D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.507012 5 Br pz 266 -0.507012 7 Br pz + 122 0.478352 4 Br pz 314 0.478352 8 Br pz + 167 0.199129 5 Br pz 263 0.199129 7 Br pz + 119 -0.187872 4 Br pz 169 -0.188654 5 Br py + 265 -0.188654 7 Br py 311 -0.187872 8 Br pz + + Vector 48 Occ=2.000000D+00 E=-6.337862D+00 Symmetry=eg + MO Center= 3.3D-16, 5.6D-17, -1.4D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 0.539360 4 Br pz 314 -0.539360 8 Br pz + 74 -0.428427 3 Br pz 218 0.428427 6 Br pz + 119 -0.211830 4 Br pz 311 0.211830 8 Br pz + 120 -0.200875 4 Br px 312 0.200875 8 Br px + 71 0.168262 3 Br pz 215 -0.168262 6 Br pz + + Vector 49 Occ=2.000000D+00 E=-6.337862D+00 Symmetry=eg + MO Center= 2.5D-16, -2.2D-16, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.558752 5 Br pz 266 -0.558752 7 Br pz + 74 -0.375447 3 Br pz 218 0.375447 6 Br pz + 167 -0.219446 5 Br pz 263 0.219446 7 Br pz + 169 0.208067 5 Br py 265 -0.208067 7 Br py + 122 -0.183305 4 Br pz 314 0.183305 8 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.337862D+00 Symmetry=a2u + MO Center= -1.7D-16, -3.9D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402811 3 Br pz 122 0.402811 4 Br pz + 170 0.402811 5 Br pz 218 0.402811 6 Br pz + 266 0.402811 7 Br pz 314 0.402811 8 Br pz + 71 -0.158201 3 Br pz 119 -0.158201 4 Br pz + 167 -0.158201 5 Br pz 215 -0.158201 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.337656D+00 Symmetry=a2g + MO Center= 8.3D-17, 0.0D+00, 5.6D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.416985 4 Br py 168 0.416985 5 Br px + 264 -0.416985 7 Br px 313 -0.416985 8 Br py + 72 -0.305254 3 Br px 73 -0.305254 3 Br py + 216 0.305254 6 Br px 217 0.305254 6 Br py + 118 -0.163768 4 Br py 165 -0.163768 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.337655D+00 Symmetry=eu + MO Center= -1.1D-15, 4.4D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.524943 5 Br px 264 -0.524943 7 Br px + 121 0.495284 4 Br py 313 0.495284 8 Br py + 165 0.206169 5 Br px 261 0.206169 7 Br px + 118 -0.194521 4 Br py 310 -0.194521 8 Br py + 169 0.140426 5 Br py 265 0.140426 7 Br py + + Vector 53 Occ=2.000000D+00 E=-6.337655D+00 Symmetry=eu + MO Center= -3.1D-16, -4.7D-16, 1.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431163 3 Br px 73 0.431128 3 Br py + 216 0.431163 6 Br px 217 0.431128 6 Br py + 121 0.320065 4 Br py 313 0.320065 8 Br py + 168 0.268670 5 Br px 264 0.268670 7 Br px + 69 -0.169337 3 Br px 70 -0.169323 3 Br py + + Vector 54 Occ=2.000000D+00 E=-6.337655D+00 Symmetry=eg + MO Center= -1.1D-16, -7.4D-16, -1.2D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.550744 4 Br py 313 -0.550744 8 Br py + 72 0.335310 3 Br px 73 0.335060 3 Br py + 216 -0.335310 6 Br px 217 -0.335060 6 Br py + 118 -0.216302 4 Br py 310 0.216302 8 Br py + 120 -0.147675 4 Br px 312 0.147675 8 Br px + + Vector 55 Occ=2.000000D+00 E=-6.337655D+00 Symmetry=eg + MO Center= -8.3D-17, -4.4D-16, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.582328 5 Br px 264 -0.582328 7 Br px + 72 0.271892 3 Br px 73 0.272200 3 Br py + 216 -0.271892 6 Br px 217 -0.272200 6 Br py + 165 -0.228706 5 Br px 261 0.228706 7 Br px + 121 -0.210785 4 Br py 313 0.210785 8 Br py + + Vector 56 Occ=2.000000D+00 E=-6.337655D+00 Symmetry=a1u + MO Center= -5.6D-17, -3.9D-16, 2.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.416988 4 Br py 168 0.416988 5 Br px + 264 0.416988 7 Br px 313 0.416988 8 Br py + 72 -0.305257 3 Br px 73 -0.305257 3 Br py + 216 -0.305257 6 Br px 217 -0.305257 6 Br py + 118 -0.163769 4 Br py 165 -0.163769 5 Br px + + Vector 57 Occ=2.000000D+00 E=-2.518217D+00 Symmetry=a1g + MO Center= -5.2D-09, -1.4D-09, -6.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277855 3 Br d -2 228 0.277855 6 Br d -2 + 136 -0.240630 4 Br d 2 184 0.240630 5 Br d 2 + 280 0.240630 7 Br d 2 328 -0.240630 8 Br d 2 + 135 0.208183 4 Br d 1 181 0.208183 5 Br d -1 + 277 0.208183 7 Br d -1 327 0.208183 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.518215D+00 Symmetry=a2u + MO Center= -5.3D-09, -1.2D-09, 6.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277998 3 Br d -2 228 -0.277998 6 Br d -2 + 136 -0.240754 4 Br d 2 184 0.240754 5 Br d 2 + 280 -0.240754 7 Br d 2 328 0.240754 8 Br d 2 + 135 0.207837 4 Br d 1 181 0.207837 5 Br d -1 + 277 -0.207836 7 Br d -1 327 -0.207836 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.518183D+00 Symmetry=eu + MO Center= 3.0D-09, 3.3D-09, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.302901 5 Br d 2 280 -0.302901 7 Br d 2 + 136 0.285808 4 Br d 2 328 -0.285808 8 Br d 2 + 181 0.263363 5 Br d -1 277 -0.263363 7 Br d -1 + 135 -0.248426 4 Br d 1 327 0.248426 8 Br d 1 + 180 -0.173904 5 Br d -2 276 0.173904 7 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.518183D+00 Symmetry=eu + MO Center= -1.4D-08, -5.7D-08, -5.2D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.391855 3 Br d -2 228 -0.391855 6 Br d -2 + 85 -0.216264 3 Br d -1 87 -0.216222 3 Br d 1 + 229 0.216264 6 Br d -1 231 0.216222 6 Br d 1 + 136 0.183773 4 Br d 2 328 -0.183773 8 Br d 2 + 86 0.161449 3 Br d 0 230 -0.161449 6 Br d 0 + + Vector 61 Occ=2.000000D+00 E=-2.518181D+00 Symmetry=eg + MO Center= -3.0D-09, 5.1D-08, 7.2D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.327246 3 Br d -2 228 0.327246 6 Br d -2 + 136 0.303743 4 Br d 2 328 0.303743 8 Br d 2 + 135 -0.264509 4 Br d 1 327 -0.264509 8 Br d 1 + 85 -0.180689 3 Br d -1 87 -0.180260 3 Br d 1 + 229 -0.180689 6 Br d -1 231 -0.180260 6 Br d 1 + + Vector 62 Occ=2.000000D+00 E=-2.518181D+00 Symmetry=eg + MO Center= 2.4D-08, 5.9D-09, -2.0D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.339164 5 Br d 2 280 0.339164 7 Br d 2 + 181 0.295078 5 Br d -1 277 0.295078 7 Br d -1 + 84 -0.216585 3 Br d -2 228 -0.216585 6 Br d -2 + 180 -0.195942 5 Br d -2 276 -0.195942 7 Br d -2 + 182 0.161479 5 Br d 0 278 0.161479 7 Br d 0 + + Vector 63 Occ=2.000000D+00 E=-2.514593D+00 Symmetry=a1g + MO Center= -7.5D-09, -1.9D-09, -1.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265170 4 Br d 1 181 0.265170 5 Br d -1 + 277 0.265170 7 Br d -1 327 0.265170 8 Br d 1 + 86 -0.215275 3 Br d 0 134 -0.215275 4 Br d 0 + 182 -0.215275 5 Br d 0 230 -0.215275 6 Br d 0 + 278 -0.215275 7 Br d 0 326 -0.215275 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.514584D+00 Symmetry=a2u + MO Center= -4.9D-09, -3.3D-09, 1.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265492 4 Br d 1 181 0.265492 5 Br d -1 + 277 -0.265492 7 Br d -1 327 -0.265492 8 Br d 1 + 86 -0.215015 3 Br d 0 134 -0.215015 4 Br d 0 + 182 -0.215015 5 Br d 0 230 0.215015 6 Br d 0 + 278 0.215015 7 Br d 0 326 0.215015 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.514570D+00 Symmetry=eu + MO Center= -3.4D-08, 1.9D-08, -5.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.331829 5 Br d -1 277 0.331829 7 Br d -1 + 135 0.312831 4 Br d 1 327 -0.312831 8 Br d 1 + 182 0.271343 5 Br d 0 278 -0.271343 7 Br d 0 + 134 -0.255972 4 Br d 0 326 0.255972 8 Br d 0 + 184 0.140145 5 Br d 2 280 -0.140145 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.514570D+00 Symmetry=eu + MO Center= -5.0D-09, -2.6D-08, -2.0D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.304445 3 Br d 0 230 -0.304445 6 Br d 0 + 85 0.272968 3 Br d -1 87 0.273455 3 Br d 1 + 229 -0.272968 6 Br d -1 231 -0.273455 6 Br d 1 + 135 0.204411 4 Br d 1 327 -0.204411 8 Br d 1 + 84 0.176008 3 Br d -2 228 -0.176008 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.514566D+00 Symmetry=eg + MO Center= 3.9D-08, 2.5D-08, 6.2D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.343882 4 Br d 1 327 0.343881 8 Br d 1 + 134 -0.278909 4 Br d 0 326 -0.278909 8 Br d 0 + 86 0.243637 3 Br d 0 230 0.243637 6 Br d 0 + 87 0.225784 3 Br d 1 231 0.225784 6 Br d 1 + 85 0.211860 3 Br d -1 229 0.211860 6 Br d -1 + + Vector 68 Occ=2.000000D+00 E=-2.514566D+00 Symmetry=eg + MO Center= 1.2D-08, -1.3D-08, 1.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.370639 5 Br d -1 277 0.370639 7 Br d -1 + 182 -0.301693 5 Br d 0 278 -0.301693 7 Br d 0 + 86 0.181393 3 Br d 0 230 0.181393 6 Br d 0 + 85 0.172268 3 Br d -1 229 0.172268 6 Br d -1 + 87 0.153566 3 Br d 1 231 0.153567 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.514427D+00 Symmetry=eg + MO Center= 1.4D-11, 1.2D-12, 8.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.393972 5 Br d -2 276 0.393972 7 Br d -2 + 132 0.315841 4 Br d -2 324 0.315841 8 Br d -2 + 184 0.234131 5 Br d 2 280 0.234131 7 Br d 2 + 136 -0.195163 4 Br d 2 328 -0.195163 8 Br d 2 + 183 0.173095 5 Br d 1 279 0.173095 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.514427D+00 Symmetry=eg + MO Center= 1.4D-10, 1.9D-10, 3.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.478833 3 Br d 2 232 0.478833 6 Br d 2 + 132 -0.279240 4 Br d -2 324 -0.279240 8 Br d -2 + 180 0.150054 5 Br d -2 276 0.150054 7 Br d -2 + 136 0.146120 4 Br d 2 328 0.146120 8 Br d 2 + 87 0.134397 3 Br d 1 231 0.134397 6 Br d 1 + + Vector 71 Occ=2.000000D+00 E=-2.514426D+00 Symmetry=eu + MO Center= 1.2D-11, -6.7D-12, 6.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.382864 5 Br d -2 276 -0.382864 7 Br d -2 + 132 0.342119 4 Br d -2 324 -0.342119 8 Br d -2 + 184 0.225029 5 Br d 2 280 -0.225029 7 Br d 2 + 136 -0.203076 4 Br d 2 328 0.203076 8 Br d 2 + 183 0.166358 5 Br d 1 279 -0.166358 7 Br d 1 + + Vector 72 Occ=2.000000D+00 E=-2.514426D+00 Symmetry=eu + MO Center= 1.2D-11, 1.1D-11, 1.2D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.486075 3 Br d 2 232 -0.486075 6 Br d 2 + 132 -0.248553 4 Br d -2 324 0.248553 8 Br d -2 + 180 0.179552 5 Br d -2 276 -0.179552 7 Br d -2 + 136 0.135697 4 Br d 2 328 -0.135697 8 Br d 2 + 87 0.133034 3 Br d 1 231 -0.133034 6 Br d 1 + + Vector 73 Occ=2.000000D+00 E=-2.514393D+00 Symmetry=a1u + MO Center= 8.1D-12, 2.4D-12, -8.8D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345382 3 Br d 2 232 -0.345382 6 Br d 2 + 132 0.299109 4 Br d -2 180 -0.299109 5 Br d -2 + 276 0.299109 7 Br d -2 324 -0.299109 8 Br d -2 + 136 -0.172691 4 Br d 2 184 -0.172691 5 Br d 2 + 280 0.172691 7 Br d 2 328 0.172691 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.514391D+00 Symmetry=a2g + MO Center= 1.7D-12, 6.2D-13, 8.8D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345410 3 Br d 2 232 0.345410 6 Br d 2 + 132 0.299134 4 Br d -2 180 -0.299134 5 Br d -2 + 276 -0.299134 7 Br d -2 324 0.299134 8 Br d -2 + 136 -0.172705 4 Br d 2 184 -0.172705 5 Br d 2 + 280 -0.172705 7 Br d 2 328 -0.172705 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.503455D+00 Symmetry=eg + MO Center= -5.6D-17, 2.5D-16, -1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.391994 4 Br d -1 325 0.391994 8 Br d -1 + 85 0.313138 3 Br d -1 229 0.313138 6 Br d -1 + 87 -0.308219 3 Br d 1 231 -0.308219 6 Br d 1 + 88 0.168894 3 Br d 2 232 0.168894 6 Br d 2 + 132 -0.138558 4 Br d -2 324 -0.138558 8 Br d -2 + + Vector 76 Occ=2.000000D+00 E=-2.503455D+00 Symmetry=eg + MO Center= -3.1D-16, -1.0D-15, 3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.470530 5 Br d 1 279 0.470530 7 Br d 1 + 133 0.262691 4 Br d -1 325 0.262691 8 Br d -1 + 180 -0.161728 5 Br d -2 276 -0.161728 7 Br d -2 + 87 0.156068 3 Br d 1 231 0.156068 6 Br d 1 + 85 -0.145946 3 Br d -1 229 -0.145946 6 Br d -1 + + Vector 77 Occ=2.000000D+00 E=-2.503455D+00 Symmetry=a2u + MO Center= -1.1D-16, -3.1D-16, -3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278480 3 Br d 0 134 0.278480 4 Br d 0 + 182 0.278480 5 Br d 0 230 -0.278480 6 Br d 0 + 278 -0.278480 7 Br d 0 326 -0.278480 8 Br d 0 + 84 -0.210997 3 Br d -2 228 0.210997 6 Br d -2 + 136 0.182729 4 Br d 2 184 -0.182729 5 Br d 2 + + Vector 78 Occ=2.000000D+00 E=-2.503454D+00 Symmetry=eu + MO Center= -4.4D-16, -1.7D-16, -1.2D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.426205 5 Br d 1 279 -0.426205 7 Br d 1 + 133 0.333025 4 Br d -1 325 -0.333025 8 Br d -1 + 180 -0.135039 5 Br d -2 276 0.135039 7 Br d -2 + 181 0.130173 5 Br d -1 277 -0.130173 7 Br d -1 + 135 0.122100 4 Br d 1 327 -0.122100 8 Br d 1 + + Vector 79 Occ=2.000000D+00 E=-2.503454D+00 Symmetry=eu + MO Center= 1.1D-16, 6.6D-16, 3.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.332711 3 Br d -1 229 -0.332711 6 Br d -1 + 87 -0.319387 3 Br d 1 231 0.319387 6 Br d 1 + 133 0.309088 4 Br d -1 325 -0.309088 8 Br d -1 + 88 0.177188 3 Br d 2 232 -0.177188 6 Br d 2 + 183 -0.157450 5 Br d 1 279 0.157450 7 Br d 1 + + Vector 80 Occ=2.000000D+00 E=-2.503451D+00 Symmetry=a1g + MO Center= -3.3D-08, -8.6D-09, -1.1D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278432 3 Br d 0 134 0.278432 4 Br d 0 + 182 0.278432 5 Br d 0 230 0.278431 6 Br d 0 + 278 0.278431 7 Br d 0 326 0.278432 8 Br d 0 + 84 -0.211017 3 Br d -2 228 -0.211017 6 Br d -2 + 136 0.182746 4 Br d 2 184 -0.182746 5 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.503450D+00 Symmetry=a1u + MO Center= -2.9D-10, -8.0D-11, -2.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333866 4 Br d -1 183 -0.333866 5 Br d 1 + 279 0.333866 7 Br d 1 325 -0.333866 8 Br d -1 + 85 -0.244407 3 Br d -1 87 0.244407 3 Br d 1 + 229 0.244407 6 Br d -1 231 -0.244407 6 Br d 1 + 88 -0.133309 3 Br d 2 232 0.133309 6 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.503447D+00 Symmetry=eg + MO Center= 1.9D-12, -6.3D-12, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.393228 4 Br d 0 326 0.393228 8 Br d 0 + 136 0.258099 4 Br d 2 328 0.258099 8 Br d 2 + 182 -0.206544 5 Br d 0 278 -0.206544 7 Br d 0 + 86 -0.186684 3 Br d 0 230 -0.186684 6 Br d 0 + 135 0.168345 4 Br d 1 327 0.168345 8 Br d 1 + + Vector 83 Occ=2.000000D+00 E=-2.503447D+00 Symmetry=eg + MO Center= -2.2D-09, -3.1D-09, 5.0D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.346279 3 Br d 0 230 0.346279 6 Br d 0 + 182 -0.334813 5 Br d 0 278 -0.334813 7 Br d 0 + 84 -0.262313 3 Br d -2 228 -0.262313 6 Br d -2 + 184 0.217319 5 Br d 2 280 0.217319 7 Br d 2 + 181 -0.140179 5 Br d -1 277 -0.140179 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.503447D+00 Symmetry=eu + MO Center= 2.0D-08, 2.5D-08, -3.3D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.337513 5 Br d 0 278 0.337513 7 Br d 0 + 134 0.317484 4 Br d 0 326 -0.317484 8 Br d 0 + 184 0.233103 5 Br d 2 280 -0.233103 7 Br d 2 + 136 0.222339 4 Br d 2 328 -0.222339 8 Br d 2 + 181 -0.160068 5 Br d -1 277 0.160068 7 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.503447D+00 Symmetry=eu + MO Center= 1.5D-08, -1.3D-08, -1.8D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.378162 3 Br d 0 230 -0.378162 6 Br d 0 + 84 -0.286390 3 Br d -2 228 0.286390 6 Br d -2 + 134 -0.206427 4 Br d 0 326 0.206427 8 Br d 0 + 182 -0.171736 5 Br d 0 278 0.171736 7 Br d 0 + 183 0.135295 5 Br d 1 279 -0.135295 7 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.503445D+00 Symmetry=a2g + MO Center= 5.6D-17, -1.1D-16, 2.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333884 4 Br d -1 183 -0.333884 5 Br d 1 + 279 -0.333884 7 Br d 1 325 0.333884 8 Br d -1 + 85 -0.244420 3 Br d -1 87 0.244420 3 Br d 1 + 229 -0.244420 6 Br d -1 231 0.244420 6 Br d 1 + 88 -0.133225 3 Br d 2 232 -0.133225 6 Br d 2 + + Vector 87 Occ=2.000000D+00 E=-8.679901D-01 Symmetry=a1g + MO Center= 2.8D-17, -1.4D-17, -3.3D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.236085 1 C s 35 0.236085 2 C s + 3 0.178639 1 C s 34 0.178639 2 C s + 67 0.162009 3 Br s 115 0.162009 4 Br s + 163 0.162009 5 Br s 211 0.162009 6 Br s + 259 0.162009 7 Br s 307 0.162009 8 Br s + + Vector 88 Occ=2.000000D+00 E=-7.989122D-01 Symmetry=a2u + MO Center= -4.6D-15, 1.3D-14, 5.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.226663 3 Br s 115 0.226663 4 Br s + 163 0.226663 5 Br s 211 -0.226663 6 Br s + 259 -0.226663 7 Br s 307 -0.226663 8 Br s + 68 0.184061 3 Br s 116 0.184061 4 Br s + 164 0.184061 5 Br s 212 -0.184061 6 Br s + + Vector 89 Occ=2.000000D+00 E=-7.488412D-01 Symmetry=eu + MO Center= 1.7D-16, 5.6D-17, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.335282 5 Br s 259 0.335282 7 Br s + 115 0.316329 4 Br s 307 -0.316329 8 Br s + 164 -0.265932 5 Br s 260 0.265932 7 Br s + 116 0.250900 4 Br s 308 -0.250900 8 Br s + 162 0.201721 5 Br s 258 -0.201721 7 Br s + + Vector 90 Occ=2.000000D+00 E=-7.488412D-01 Symmetry=eu + MO Center= 3.4D-14, -1.9D-13, -2.6D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.376208 3 Br s 211 -0.376208 6 Br s + 68 0.298393 3 Br s 212 -0.298393 6 Br s + 66 -0.226344 3 Br s 210 0.226344 6 Br s + 115 -0.204517 4 Br s 307 0.204517 8 Br s + 163 -0.171691 5 Br s 259 0.171691 7 Br s + + Vector 91 Occ=2.000000D+00 E=-7.312614D-01 Symmetry=eg + MO Center= -1.9D-14, 1.8D-13, 2.6D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 -0.358994 4 Br s 307 -0.358994 8 Br s + 67 0.331528 3 Br s 211 0.331528 6 Br s + 116 -0.280540 4 Br s 308 -0.280540 8 Br s + 68 0.259076 3 Br s 212 0.259076 6 Br s + 114 0.214058 4 Br s 306 0.214058 8 Br s + + Vector 92 Occ=2.000000D+00 E=-7.312614D-01 Symmetry=eg + MO Center= 1.7D-15, -1.1D-14, -3.6D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.398673 5 Br s 259 0.398673 7 Br s + 164 0.311548 5 Br s 260 0.311548 7 Br s + 162 -0.237717 5 Br s 258 -0.237717 7 Br s + 67 -0.223123 3 Br s 211 -0.223123 6 Br s + 115 -0.175550 4 Br s 307 -0.175550 8 Br s + + Vector 93 Occ=2.000000D+00 E=-6.479963D-01 Symmetry=a1g + MO Center= -2.2D-14, 2.2D-14, -5.0D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.216495 3 Br s 115 -0.216495 4 Br s + 163 -0.216495 5 Br s 211 -0.216495 6 Br s + 259 -0.216495 7 Br s 307 -0.216495 8 Br s + 4 0.203657 1 C s 35 0.203657 2 C s + 68 -0.176438 3 Br s 116 -0.176438 4 Br s + + Vector 94 Occ=2.000000D+00 E=-5.335690D-01 Symmetry=a2u + MO Center= 5.8D-15, -9.0D-15, 1.9D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.286396 1 C s 35 -0.286396 2 C s + 3 0.183499 1 C s 34 -0.183499 2 C s + 67 -0.170543 3 Br s 115 -0.170543 4 Br s + 163 -0.170543 5 Br s 211 0.170543 6 Br s + 259 0.170543 7 Br s 307 0.170543 8 Br s + + Vector 95 Occ=2.000000D+00 E=-4.494783D-01 Symmetry=a1g + MO Center= -1.4D-17, 1.4D-17, 2.2D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.239435 1 C pz 39 -0.239435 2 C pz + 11 0.197822 1 C pz 42 -0.197822 2 C pz + 126 -0.122297 4 Br px 175 0.122297 5 Br py + 271 -0.122297 7 Br py 318 0.122297 8 Br px + 4 0.094330 1 C s 35 0.094330 2 C s + + Vector 96 Occ=2.000000D+00 E=-4.486358D-01 Symmetry=eu + MO Center= -5.9D-15, -3.6D-15, -2.9D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.147777 1 C py 38 0.147777 2 C py + 175 -0.147846 5 Br py 271 -0.147846 7 Br py + 126 -0.141569 4 Br px 318 -0.141569 8 Br px + 6 0.133611 1 C px 37 0.133611 2 C px + 10 0.128200 1 C py 41 0.128200 2 C py + + Vector 97 Occ=2.000000D+00 E=-4.486358D-01 Symmetry=eu + MO Center= 1.3D-14, -2.5D-14, -4.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.147777 1 C px 37 0.147777 2 C px + 67 0.143995 3 Br s 211 -0.143995 6 Br s + 7 -0.133611 1 C py 38 -0.133611 2 C py + 68 0.134243 3 Br s 212 -0.134243 6 Br s + 9 0.128200 1 C px 40 0.128200 2 C px + + Vector 98 Occ=2.000000D+00 E=-3.893530D-01 Symmetry=eg + MO Center= -2.6D-15, 1.5D-14, 3.9D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 -0.182529 4 Br px 318 0.182529 8 Br px + 6 0.176754 1 C px 37 -0.176754 2 C px + 79 0.165110 3 Br py 223 -0.165110 6 Br py + 9 0.159273 1 C px 40 -0.159273 2 C px + 120 0.135387 4 Br px 312 -0.135387 8 Br px + + Vector 99 Occ=2.000000D+00 E=-3.893530D-01 Symmetry=eg + MO Center= -2.5D-14, 1.3D-14, 9.7D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.190361 5 Br py 271 0.190361 7 Br py + 7 0.176754 1 C py 38 -0.176754 2 C py + 78 0.160750 3 Br px 222 -0.160750 6 Br px + 10 0.159273 1 C py 41 -0.159273 2 C py + 169 0.141017 5 Br py 265 -0.141017 7 Br py + + Vector 100 Occ=2.000000D+00 E=-3.154878D-01 Symmetry=eg + MO Center= -1.7D-16, 2.2D-15, -2.8D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.201972 4 Br py 319 -0.201972 8 Br py + 176 -0.185140 5 Br pz 272 0.185140 7 Br pz + 79 0.156572 3 Br py 223 -0.156572 6 Br py + 121 -0.138225 4 Br py 313 0.138225 8 Br py + 170 0.127074 5 Br pz 266 -0.127074 7 Br pz + + Vector 101 Occ=2.000000D+00 E=-3.154878D-01 Symmetry=eg + MO Center= -2.9D-14, 5.7D-14, -1.6D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.213898 5 Br px 270 -0.213898 7 Br px + 128 0.169628 4 Br pz 320 -0.169628 8 Br pz + 80 -0.151044 3 Br pz 224 0.151044 6 Br pz + 168 -0.145984 5 Br px 264 0.145984 7 Br px + 78 0.132721 3 Br px 222 -0.132721 6 Br px + + Vector 102 Occ=2.000000D+00 E=-2.994972D-01 Symmetry=a1g + MO Center= -5.1D-14, 2.9D-14, 2.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.198738 3 Br pz 128 0.198738 4 Br pz + 176 0.198738 5 Br pz 224 -0.198738 6 Br pz + 272 -0.198738 7 Br pz 320 -0.198738 8 Br pz + 74 -0.137675 3 Br pz 122 -0.137675 4 Br pz + 170 -0.137675 5 Br pz 218 0.137675 6 Br pz + + Vector 103 Occ=2.000000D+00 E=-2.923452D-01 Symmetry=a2u + MO Center= 4.1D-14, -6.3D-15, -2.6D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.205186 3 Br pz 128 0.205186 4 Br pz + 176 0.205186 5 Br pz 224 0.205186 6 Br pz + 272 0.205186 7 Br pz 320 0.205186 8 Br pz + 74 -0.141434 3 Br pz 122 -0.141434 4 Br pz + 170 -0.141434 5 Br pz 218 -0.141434 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-2.910958D-01 Symmetry=eu + MO Center= 6.6D-15, 7.8D-15, -8.9D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.235663 5 Br pz 272 -0.235663 7 Br pz + 128 0.221820 4 Br pz 320 0.221820 8 Br pz + 170 0.160161 5 Br pz 266 0.160161 7 Br pz + 122 -0.150752 4 Br pz 314 -0.150752 8 Br pz + 173 -0.145023 5 Br pz 269 -0.145023 7 Br pz + + Vector 105 Occ=2.000000D+00 E=-2.910958D-01 Symmetry=eu + MO Center= 4.1D-14, -2.4D-14, 3.7D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.264128 3 Br pz 224 0.264128 6 Br pz + 74 -0.179506 3 Br pz 218 -0.179506 6 Br pz + 77 0.162540 3 Br pz 221 0.162540 6 Br pz + 83 0.147002 3 Br pz 227 0.147002 6 Br pz + 128 -0.144053 4 Br pz 320 -0.144053 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-2.883177D-01 Symmetry=eu + MO Center= 2.2D-14, -6.8D-14, 1.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.235608 5 Br px 270 -0.235608 7 Br px + 127 0.219284 4 Br py 319 0.219284 8 Br py + 168 0.161747 5 Br px 264 0.161747 7 Br px + 121 -0.150442 4 Br py 313 -0.150442 8 Br py + 171 -0.147203 5 Br px 267 -0.147203 7 Br px + + Vector 107 Occ=2.000000D+00 E=-2.883177D-01 Symmetry=eu + MO Center= -2.3D-14, -5.3D-15, 1.7D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.206952 3 Br py 223 0.206952 6 Br py + 78 0.199719 3 Br px 222 0.199719 6 Br px + 127 0.173065 4 Br py 319 0.173065 8 Br py + 174 0.150085 5 Br px 270 0.150085 7 Br px + 73 -0.142519 3 Br py 217 -0.142519 6 Br py + + Vector 108 Occ=2.000000D+00 E=-2.700062D-01 Symmetry=a1u + MO Center= 1.2D-13, -1.6D-13, 1.9D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.220304 4 Br py 174 0.220304 5 Br px + 270 0.220304 7 Br px 319 0.220304 8 Br py + 78 -0.161274 3 Br px 79 -0.161274 3 Br py + 222 -0.161274 6 Br px 223 -0.161274 6 Br py + 121 -0.149216 4 Br py 168 -0.149216 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.539666D-01 Symmetry=eg + MO Center= -1.3D-13, 1.1D-14, 1.3D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.245826 5 Br pz 272 -0.245826 7 Br pz + 170 -0.166728 5 Br pz 266 0.166728 7 Br pz + 80 -0.163973 3 Br pz 224 0.163973 6 Br pz + 127 0.158249 4 Br py 319 -0.158249 8 Br py + 79 0.156459 3 Br py 223 -0.156459 6 Br py + + Vector 110 Occ=2.000000D+00 E=-2.539666D-01 Symmetry=eg + MO Center= 1.1D-14, 1.5D-13, -7.2D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.236598 4 Br pz 320 -0.236598 8 Br pz + 80 -0.189186 3 Br pz 224 0.189186 6 Br pz + 122 -0.160469 4 Br pz 314 0.160469 8 Br pz + 174 -0.158418 5 Br px 270 0.158418 7 Br px + 78 -0.156122 3 Br px 222 0.156122 6 Br px + + Vector 111 Occ=2.000000D+00 E=-2.499685D-01 Symmetry=a2g + MO Center= 2.0D-15, -1.6D-15, -1.9D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229991 4 Br py 174 0.229991 5 Br px + 270 -0.229991 7 Br px 319 -0.229991 8 Br py + 78 -0.168365 3 Br px 79 -0.168365 3 Br py + 222 0.168365 6 Br px 223 0.168365 6 Br py + 121 -0.155279 4 Br py 168 -0.155279 5 Br px + + Vector 112 Occ=0.000000D+00 E=-1.115405D-01 Symmetry=a1g + MO Center= -1.8D-13, -3.5D-14, -8.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.421478 1 C s 35 0.421478 2 C s + 8 0.186703 1 C pz 39 -0.186703 2 C pz + 129 0.177313 4 Br px 178 -0.177313 5 Br py + 274 0.177313 7 Br py 321 -0.177313 8 Br px + 11 0.171667 1 C pz 42 -0.171667 2 C pz + + Vector 113 Occ=0.000000D+00 E=-1.102805D-01 Symmetry=a2u + MO Center= -4.9D-14, -1.5D-14, 8.3D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.441334 1 C s 35 -0.441334 2 C s + 5 0.306640 1 C s 36 -0.306640 2 C s + 3 0.204142 1 C s 34 -0.204142 2 C s + 129 0.203870 4 Br px 178 -0.203870 5 Br py + 274 -0.203870 7 Br py 321 0.203870 8 Br px + + Vector 114 Occ=0.000000D+00 E=-9.508931D-02 Symmetry=eu + MO Center= 1.2D-13, 6.2D-15, -9.6D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.255449 1 C px 37 0.255449 2 C px + 9 0.242905 1 C px 40 0.242905 2 C px + 129 0.234557 4 Br px 321 0.234557 8 Br px + 12 0.218518 1 C px 43 0.218518 2 C px + 116 -0.204574 4 Br s 308 0.204574 8 Br s + + Vector 115 Occ=0.000000D+00 E=-9.508931D-02 Symmetry=eu + MO Center= 2.8D-14, 1.6D-14, -9.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.255449 1 C py 38 0.255449 2 C py + 10 0.242905 1 C py 41 0.242905 2 C py + 13 0.218518 1 C py 44 0.218518 2 C py + 178 0.203660 5 Br py 274 0.203660 7 Br py + 164 0.184442 5 Br s 260 -0.184442 7 Br s + + Vector 116 Occ=0.000000D+00 E=-3.113743D-02 Symmetry=eg + MO Center= -4.4D-14, -7.4D-15, 6.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.541843 1 C py 44 -0.541843 2 C py + 164 0.362518 5 Br s 260 0.362518 7 Br s + 178 0.309792 5 Br py 274 -0.309792 7 Br py + 7 0.295680 1 C py 38 -0.295680 2 C py + 10 0.287316 1 C py 41 -0.287316 2 C py + + Vector 117 Occ=0.000000D+00 E=-3.113743D-02 Symmetry=eg + MO Center= 2.2D-14, 2.5D-14, 9.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.541843 1 C px 43 -0.541843 2 C px + 116 -0.320592 4 Br s 308 -0.320592 8 Br s + 68 0.307307 3 Br s 212 0.307307 6 Br s + 6 0.295680 1 C px 37 -0.295680 2 C px + 9 0.287316 1 C px 40 -0.287316 2 C px + + Vector 118 Occ=0.000000D+00 E= 4.816374D-02 Symmetry=a2u + MO Center= -1.1D-13, 2.6D-14, -9.1D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.265712 1 C s 36 -4.265712 2 C s + 14 -2.454737 1 C pz 45 -2.454737 2 C pz + 83 0.270081 3 Br pz 131 0.270081 4 Br pz + 179 0.270081 5 Br pz 227 0.270081 6 Br pz + 275 0.270081 7 Br pz 323 0.270081 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 8.077841D-02 Symmetry=a1g + MO Center= -4.1D-13, -1.7D-13, -3.6D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.925067 1 C s 36 2.925067 2 C s + 14 0.994994 1 C pz 45 -0.994994 2 C pz + 68 -0.846908 3 Br s 116 -0.846908 4 Br s + 164 -0.846908 5 Br s 212 -0.846908 6 Br s + 260 -0.846908 7 Br s 308 -0.846908 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.308167D-01 Symmetry=eu + MO Center= -7.7D-13, 6.5D-14, -3.8D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.785588 5 Br py 274 0.785588 7 Br py + 129 0.725035 4 Br px 321 0.725035 8 Br px + 164 0.706269 5 Br s 260 -0.706269 7 Br s + 116 -0.658654 4 Br s 308 0.658654 8 Br s + 13 0.630622 1 C py 44 0.630622 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.308167D-01 Symmetry=eu + MO Center= 1.2D-13, -1.0D-12, -6.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.788039 3 Br s 212 -0.788039 6 Br s + 81 0.671545 3 Br px 225 0.671545 6 Br px + 82 -0.652962 3 Br py 226 -0.652962 6 Br py + 12 0.630622 1 C px 43 0.630622 2 C px + 13 -0.558756 1 C py 44 -0.558756 2 C py + + Vector 122 Occ=0.000000D+00 E= 1.315747D-01 Symmetry=a2u + MO Center= -7.9D-15, -3.1D-15, 3.4D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.837186 1 C s 36 -3.837186 2 C s + 68 -0.595364 3 Br s 116 -0.595364 4 Br s + 164 -0.595364 5 Br s 212 0.595364 6 Br s + 260 0.595364 7 Br s 308 0.595364 8 Br s + 83 0.532099 3 Br pz 131 0.532099 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.491805D-01 Symmetry=eg + MO Center= 9.9D-13, 3.9D-13, 1.1D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732663 1 C px 43 -1.732663 2 C px + 116 -0.932235 4 Br s 308 -0.932235 8 Br s + 129 0.851358 4 Br px 321 -0.851358 8 Br px + 13 0.607332 1 C py 44 -0.607332 2 C py + 178 0.542285 5 Br py 274 -0.542285 7 Br py + + Vector 124 Occ=0.000000D+00 E= 1.491805D-01 Symmetry=eg + MO Center= -3.9D-13, 6.5D-13, -7.0D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.732663 1 C py 44 -1.732663 2 C py + 68 -0.842522 3 Br s 212 -0.842522 6 Br s + 164 0.772156 5 Br s 260 0.772156 7 Br s + 178 0.656450 5 Br py 274 -0.656450 7 Br py + 81 -0.651517 3 Br px 225 0.651517 6 Br px + + Vector 125 Occ=0.000000D+00 E= 1.633960D-01 Symmetry=a2u + MO Center= -6.6D-12, -1.5D-12, -5.4D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.477241 1 C s 36 -5.477241 2 C s + 14 -2.103413 1 C pz 45 -2.103413 2 C pz + 4 -0.849592 1 C s 35 0.849592 2 C s + 68 -0.236480 3 Br s 116 -0.236480 4 Br s + 164 -0.236480 5 Br s 212 0.236480 6 Br s + + Vector 126 Occ=0.000000D+00 E= 1.644907D-01 Symmetry=eg + MO Center= -6.7D-13, -3.1D-13, -1.2D-12, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.624717 1 C py 44 -1.624717 2 C py + 164 0.492013 5 Br s 260 0.492013 7 Br s + 68 -0.470246 3 Br s 212 -0.470246 6 Br s + 130 -0.435941 4 Br py 322 0.435941 8 Br py + 12 -0.367821 1 C px 43 0.367821 2 C px + + Vector 127 Occ=0.000000D+00 E= 1.644907D-01 Symmetry=eg + MO Center= 6.5D-12, 1.4D-12, -6.3D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.624717 1 C px 43 -1.624717 2 C px + 116 -0.555561 4 Br s 308 -0.555561 8 Br s + 177 -0.399949 5 Br px 273 0.399949 7 Br px + 13 0.367821 1 C py 44 -0.367821 2 C py + 81 -0.316255 3 Br px 225 0.316255 6 Br px + + Vector 128 Occ=0.000000D+00 E= 1.689592D-01 Symmetry=a1g + MO Center= -4.8D-13, -5.0D-14, 4.9D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.333041 1 C pz 45 -1.333041 2 C pz + 5 -0.897487 1 C s 36 -0.897487 2 C s + 4 0.746627 1 C s 35 0.746627 2 C s + 83 -0.570301 3 Br pz 131 -0.570301 4 Br pz + 179 -0.570301 5 Br pz 227 0.570301 6 Br pz + + Vector 129 Occ=0.000000D+00 E= 1.794762D-01 Symmetry=eu + MO Center= -9.2D-15, 4.4D-15, -3.2D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.486069 1 C py 44 0.486069 2 C py + 12 0.439399 1 C px 43 0.439399 2 C px + 82 -0.247785 3 Br py 226 -0.247785 6 Br py + 130 -0.242336 4 Br py 322 -0.242336 8 Br py + 81 -0.226027 3 Br px 225 -0.226027 6 Br px + + Vector 130 Occ=0.000000D+00 E= 1.794762D-01 Symmetry=eu + MO Center= -5.3D-14, -1.1D-13, -2.0D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.486069 1 C px 43 0.486069 2 C px + 13 -0.439399 1 C py 44 -0.439399 2 C py + 177 -0.252391 5 Br px 273 -0.252391 7 Br px + 68 0.243706 3 Br s 212 -0.243706 6 Br s + 129 -0.233125 4 Br px 321 -0.233125 8 Br px + + Vector 131 Occ=0.000000D+00 E= 1.994442D-01 Symmetry=a1g + MO Center= -2.9D-13, -4.1D-14, 4.8D-13, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.345134 1 C s 35 0.345134 2 C s + 83 -0.325169 3 Br pz 131 -0.325169 4 Br pz + 179 -0.325169 5 Br pz 227 0.325169 6 Br pz + 275 0.325169 7 Br pz 323 0.325169 8 Br pz + 14 0.319096 1 C pz 45 -0.319096 2 C pz + + Vector 132 Occ=0.000000D+00 E= 2.064715D-01 Symmetry=eu + MO Center= -3.6D-14, -5.6D-13, 8.1D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.413253 1 C px 43 0.413253 2 C px + 13 -0.373546 1 C py 44 -0.373546 2 C py + 177 -0.300743 5 Br px 273 -0.300743 7 Br px + 68 0.298790 3 Br s 212 -0.298790 6 Br s + 130 0.284125 4 Br py 322 0.284125 8 Br py + + Vector 133 Occ=0.000000D+00 E= 2.064715D-01 Symmetry=eu + MO Center= -5.4D-13, 3.6D-13, 6.6D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.413253 1 C py 44 0.413253 2 C py + 12 0.373546 1 C px 43 0.373546 2 C px + 103 0.362835 3 Br d 2 247 -0.362835 6 Br d 2 + 164 0.266300 5 Br s 260 -0.266300 7 Br s + 116 -0.251221 4 Br s 308 0.251221 8 Br s + + Vector 134 Occ=0.000000D+00 E= 2.110742D-01 Symmetry=eg + MO Center= -2.4D-13, -3.5D-13, -3.5D-13, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.399868 4 Br pz 323 -0.399868 8 Br pz + 174 -0.366935 5 Br px 177 0.365919 5 Br px + 270 0.366935 7 Br px 273 -0.365919 7 Br px + 81 0.309516 3 Br px 225 -0.309516 6 Br px + 128 -0.295956 4 Br pz 320 0.295956 8 Br pz + + Vector 135 Occ=0.000000D+00 E= 2.110742D-01 Symmetry=eg + MO Center= -3.2D-13, -3.4D-14, -1.6D-14, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.399510 5 Br pz 275 -0.399510 7 Br pz + 127 0.367223 4 Br py 130 -0.366029 4 Br py + 319 -0.367223 8 Br py 322 0.366029 8 Br py + 82 -0.309297 3 Br py 226 0.309297 6 Br py + 176 -0.295690 5 Br pz 272 0.295690 7 Br pz + + Vector 136 Occ=0.000000D+00 E= 2.261733D-01 Symmetry=eu + MO Center= -2.2D-13, -7.0D-13, -2.7D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.740297 5 Br pz 275 -0.740297 7 Br pz + 131 0.698443 4 Br pz 323 0.698443 8 Br pz + 13 0.565111 1 C py 44 0.565111 2 C py + 12 0.510894 1 C px 43 0.510894 2 C px + 164 0.436447 5 Br s 260 -0.436447 7 Br s + + Vector 137 Occ=0.000000D+00 E= 2.261733D-01 Symmetry=eu + MO Center= -1.2D-12, 3.3D-13, -5.8D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.830657 3 Br pz 227 0.830657 6 Br pz + 12 -0.565111 1 C px 43 -0.565111 2 C px + 13 0.510894 1 C py 44 0.510894 2 C py + 68 -0.489719 3 Br s 212 0.489719 6 Br s + 80 -0.487006 3 Br pz 224 -0.487006 6 Br pz + + Vector 138 Occ=0.000000D+00 E= 2.330760D-01 Symmetry=a1u + MO Center= -1.9D-12, -1.3D-13, -1.6D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.450447 4 Br py 177 0.450447 5 Br px + 273 0.450447 7 Br px 322 0.450447 8 Br py + 81 -0.329750 3 Br px 82 -0.329750 3 Br py + 225 -0.329750 6 Br px 226 -0.329750 6 Br py + 127 -0.326810 4 Br py 174 -0.326810 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.351960D-01 Symmetry=eg + MO Center= 2.8D-12, 1.4D-12, -1.8D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.309604 1 C py 44 -1.309604 2 C py + 164 0.660146 5 Br s 260 0.660146 7 Br s + 68 -0.623672 3 Br s 212 -0.623672 6 Br s + 81 -0.544261 3 Br px 225 0.544261 6 Br px + 178 0.490351 5 Br py 274 -0.490351 7 Br py + + Vector 140 Occ=0.000000D+00 E= 2.351960D-01 Symmetry=eg + MO Center= 3.1D-14, -6.5D-14, -4.9D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.309604 1 C px 43 -1.309604 2 C px + 116 -0.741213 4 Br s 308 -0.741213 8 Br s + 129 0.603521 4 Br px 321 -0.603521 8 Br px + 82 -0.504115 3 Br py 226 0.504115 6 Br py + 68 0.402193 3 Br s 212 0.402193 6 Br s + + Vector 141 Occ=0.000000D+00 E= 2.427229D-01 Symmetry=eu + MO Center= -8.3D-14, -6.4D-15, 1.4D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.811724 1 C py 44 0.811724 2 C py + 12 0.733808 1 C px 43 0.733808 2 C px + 164 0.694636 5 Br s 260 -0.694636 7 Br s + 116 -0.655343 4 Br s 308 0.655343 8 Br s + 178 0.604921 5 Br py 274 0.604921 7 Br py + + Vector 142 Occ=0.000000D+00 E= 2.427229D-01 Symmetry=eu + MO Center= -5.8D-14, -5.4D-14, 2.4D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.811724 1 C px 43 0.811724 2 C px + 68 0.779410 3 Br s 212 -0.779410 6 Br s + 177 -0.759730 5 Br px 273 -0.759730 7 Br px + 13 -0.733808 1 C py 44 -0.733808 2 C py + 130 0.734111 4 Br py 322 0.734111 8 Br py + + Vector 143 Occ=0.000000D+00 E= 2.486142D-01 Symmetry=a2u + MO Center= 1.3D-13, -5.0D-13, 8.3D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.297046 1 C s 36 -2.297046 2 C s + 14 0.903118 1 C pz 45 0.903118 2 C pz + 129 0.798382 4 Br px 178 -0.798382 5 Br py + 274 -0.798382 7 Br py 321 0.798382 8 Br px + 4 -0.754631 1 C s 35 0.754631 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.538910D-01 Symmetry=a1u + MO Center= 7.1D-13, 1.7D-13, -1.7D-12, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.357846 4 Br py 177 0.357846 5 Br px + 273 0.357846 7 Br px 322 0.357846 8 Br py + 148 0.301276 4 Br d -1 198 -0.301276 5 Br d 1 + 294 0.301276 7 Br d 1 340 -0.301276 8 Br d -1 + 81 -0.261962 3 Br px 82 -0.261962 3 Br py + + Vector 145 Occ=0.000000D+00 E= 2.674115D-01 Symmetry=eg + MO Center= 5.8D-13, 1.8D-13, 3.8D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.647220 4 Br pz 323 -0.647220 8 Br pz + 83 -0.517480 3 Br pz 227 0.517480 6 Br pz + 177 -0.507876 5 Br px 273 0.507876 7 Br px + 81 -0.504050 3 Br px 225 0.504050 6 Br px + 129 -0.501065 4 Br px 321 0.501065 8 Br px + + Vector 146 Occ=0.000000D+00 E= 2.674115D-01 Symmetry=eg + MO Center= 4.9D-13, -8.0D-14, 3.2D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.672440 5 Br pz 275 -0.672440 7 Br pz + 130 0.507596 4 Br py 322 -0.507596 8 Br py + 82 0.504611 3 Br py 226 -0.504611 6 Br py + 178 0.500785 5 Br py 274 -0.500785 7 Br py + 83 -0.448577 3 Br pz 227 0.448577 6 Br pz + + Vector 147 Occ=0.000000D+00 E= 2.717060D-01 Symmetry=a2g + MO Center= 3.4D-13, 1.4D-13, 1.5D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.698316 4 Br py 177 0.698316 5 Br px + 273 -0.698316 7 Br px 322 -0.698316 8 Br py + 81 -0.511203 3 Br px 82 -0.511203 3 Br py + 225 0.511203 6 Br px 226 0.511203 6 Br py + 127 -0.415144 4 Br py 174 -0.415144 5 Br px + + Vector 148 Occ=0.000000D+00 E= 2.910151D-01 Symmetry=a1g + MO Center= -3.7D-13, -1.3D-13, -1.4D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.426726 4 Br px 178 -0.426726 5 Br py + 274 0.426726 7 Br py 321 -0.426726 8 Br px + 126 -0.374792 4 Br px 175 0.374792 5 Br py + 271 -0.374792 7 Br py 318 0.374792 8 Br px + 81 -0.312385 3 Br px 82 0.312385 3 Br py + + Vector 149 Occ=0.000000D+00 E= 2.970291D-01 Symmetry=a1g + MO Center= -7.0D-13, -2.4D-13, -2.3D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.777772 1 C pz 45 -0.777772 2 C pz + 83 -0.474631 3 Br pz 131 -0.474631 4 Br pz + 179 -0.474631 5 Br pz 227 0.474631 6 Br pz + 275 0.474631 7 Br pz 323 0.474631 8 Br pz + 101 0.340441 3 Br d 0 149 0.340441 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.016672D-01 Symmetry=a2u + MO Center= -2.2D-13, -6.1D-15, 3.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.780786 1 C pz 45 2.780786 2 C pz + 5 -2.443767 1 C s 36 2.443767 2 C s + 4 -0.508364 1 C s 35 0.508364 2 C s + 83 -0.474104 3 Br pz 131 -0.474104 4 Br pz + 179 -0.474104 5 Br pz 227 -0.474104 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.232932D-01 Symmetry=eu + MO Center= -2.7D-12, 2.0D-12, -4.9D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.297414 5 Br d 2 295 -0.297414 7 Br d 2 + 197 -0.293012 5 Br d 0 293 0.293012 7 Br d 0 + 151 0.281018 4 Br d 2 343 -0.281018 8 Br d 2 + 149 0.276433 4 Br d 0 341 -0.276433 8 Br d 0 + 196 -0.262188 5 Br d -1 292 0.262188 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.232932D-01 Symmetry=eu + MO Center= -5.4D-13, -3.1D-12, -2.2D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.383074 3 Br d -2 243 -0.383074 6 Br d -2 + 101 -0.328769 3 Br d 0 245 0.328769 6 Br d 0 + 100 0.212554 3 Br d -1 244 -0.212554 6 Br d -1 + 102 0.209296 3 Br d 1 246 -0.209296 6 Br d 1 + 149 0.178743 4 Br d 0 341 -0.178743 8 Br d 0 + + Vector 153 Occ=0.000000D+00 E= 3.337135D-01 Symmetry=eg + MO Center= 4.5D-12, 1.6D-12, 7.6D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.044964 1 C px 43 -1.044964 2 C px + 116 -0.417477 4 Br s 308 -0.417477 8 Br s + 150 -0.377896 4 Br d 1 342 -0.377896 8 Br d 1 + 131 -0.354545 4 Br pz 323 0.354545 8 Br pz + 177 -0.352130 5 Br px 273 0.352130 7 Br px + + Vector 154 Occ=0.000000D+00 E= 3.337135D-01 Symmetry=eg + MO Center= 1.8D-13, -2.3D-14, -4.0D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.044964 1 C py 44 -1.044964 2 C py + 130 -0.410796 4 Br py 322 0.410796 8 Br py + 68 -0.360758 3 Br s 164 0.362333 5 Br s + 212 -0.360758 6 Br s 260 0.362333 7 Br s + 196 0.343120 5 Br d -1 292 0.343120 7 Br d -1 + + Vector 155 Occ=0.000000D+00 E= 3.932522D-01 Symmetry=a2g + MO Center= -4.2D-13, -2.0D-13, 3.9D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.367765 4 Br d -1 198 -0.367765 5 Br d 1 + 294 -0.367765 7 Br d 1 340 0.367765 8 Br d -1 + 100 -0.269222 3 Br d -1 102 0.269222 3 Br d 1 + 244 -0.269222 6 Br d -1 246 0.269222 6 Br d 1 + 103 -0.223399 3 Br d 2 247 -0.223399 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.263683D-01 Symmetry=eg + MO Center= -2.3D-12, -2.2D-12, -5.5D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.503015 1 C px 43 -0.503015 2 C px + 9 0.471857 1 C px 40 -0.471857 2 C px + 99 -0.455687 3 Br d -2 243 -0.455687 6 Br d -2 + 147 -0.359577 4 Br d -2 339 -0.359577 8 Br d -2 + 150 0.307837 4 Br d 1 342 0.307837 8 Br d 1 + + Vector 157 Occ=0.000000D+00 E= 4.263683D-01 Symmetry=eg + MO Center= -1.5D-12, 4.9D-13, -2.7D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.503015 1 C py 44 -0.503015 2 C py + 10 0.471857 1 C py 41 -0.471857 2 C py + 199 -0.442846 5 Br d 2 295 -0.442846 7 Br d 2 + 151 -0.385261 4 Br d 2 196 -0.384368 5 Br d -1 + 292 -0.384368 7 Br d -1 343 -0.385261 8 Br d 2 + + Vector 158 Occ=0.000000D+00 E= 4.441800D-01 Symmetry=eu + MO Center= 1.7D-12, -1.1D-12, 4.4D-12, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.543910 1 C py 44 0.543910 2 C py + 196 -0.505317 5 Br d -1 292 0.505317 7 Br d -1 + 12 0.487194 1 C px 43 0.487194 2 C px + 150 0.475271 4 Br d 1 164 0.474055 5 Br s + 260 -0.474055 7 Br s 342 -0.475271 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.441800D-01 Symmetry=eu + MO Center= -8.1D-13, 2.3D-12, 3.5D-12, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.543910 1 C px 43 0.543910 2 C px + 68 0.530543 3 Br s 212 -0.530543 6 Br s + 13 -0.487194 1 C py 44 -0.487194 2 C py + 83 -0.468678 3 Br pz 227 -0.468678 6 Br pz + 99 -0.417221 3 Br d -2 243 0.417221 6 Br d -2 + + Vector 160 Occ=0.000000D+00 E= 4.740281D-01 Symmetry=eu + MO Center= 8.7D-14, 2.8D-13, 1.8D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.540438 3 Br pz 227 0.540438 6 Br pz + 177 -0.489117 5 Br px 273 -0.489117 7 Br px + 130 0.472085 4 Br py 322 0.472085 8 Br py + 198 -0.448746 5 Br d 1 294 0.448746 7 Br d 1 + 148 -0.423557 4 Br d -1 340 0.423557 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 4.740281D-01 Symmetry=eu + MO Center= -2.2D-13, -4.2D-13, 7.4D-14, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.481224 5 Br pz 275 -0.481224 7 Br pz + 131 0.454843 4 Br pz 323 0.454843 8 Br pz + 81 0.380442 3 Br px 225 0.380442 6 Br px + 100 -0.371661 3 Br d -1 102 0.370230 3 Br d 1 + 244 0.371661 6 Br d -1 246 -0.370230 6 Br d 1 + + Vector 162 Occ=0.000000D+00 E= 4.883675D-01 Symmetry=a2u + MO Center= 1.2D-12, 8.1D-14, -4.3D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.289001 1 C s 35 -1.289001 2 C s + 99 0.445337 3 Br d -2 243 -0.445337 6 Br d -2 + 5 -0.405798 1 C s 36 0.405798 2 C s + 151 -0.385674 4 Br d 2 199 0.385674 5 Br d 2 + 295 -0.385674 7 Br d 2 343 0.385674 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 4.899821D-01 Symmetry=a1g + MO Center= 1.1D-12, 1.3D-13, 4.3D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.005217 1 C s 35 2.005217 2 C s + 5 -1.102434 1 C s 36 -1.102434 2 C s + 99 0.394983 3 Br d -2 243 0.394983 6 Br d -2 + 151 -0.342065 4 Br d 2 199 0.342065 5 Br d 2 + 295 0.342065 7 Br d 2 343 -0.342065 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.137573D-01 Symmetry=a1u + MO Center= -5.7D-13, -7.1D-13, -1.2D-12, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.614818 4 Br py 177 0.614818 5 Br px + 273 0.614818 7 Br px 322 0.614818 8 Br py + 103 -0.470439 3 Br d 2 247 0.470439 6 Br d 2 + 81 -0.450078 3 Br px 82 -0.450078 3 Br py + 225 -0.450078 6 Br px 226 -0.450078 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.390177D-01 Symmetry=eg + MO Center= 1.6D-13, 9.0D-13, -1.7D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.858345 3 Br pz 227 -0.858345 6 Br pz + 131 -0.852135 4 Br pz 323 0.852135 8 Br pz + 177 0.633003 5 Br px 273 -0.633003 7 Br px + 81 0.583435 3 Br px 225 -0.583435 6 Br px + 129 0.565828 4 Br px 321 -0.565828 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.390177D-01 Symmetry=eg + MO Center= 4.7D-13, 1.2D-14, -1.9D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.987546 5 Br pz 275 -0.987546 7 Br pz + 130 0.622349 4 Br py 322 -0.622349 8 Br py + 82 0.604742 3 Br py 226 -0.604742 6 Br py + 178 0.555174 5 Br py 274 -0.555174 7 Br py + 131 -0.499151 4 Br pz 323 0.499151 8 Br pz + + Vector 167 Occ=0.000000D+00 E= 5.553933D-01 Symmetry=a2g + MO Center= 6.1D-14, -3.5D-14, 1.5D-12, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909653 4 Br py 177 0.909653 5 Br px + 273 -0.909653 7 Br px 322 -0.909653 8 Br py + 81 -0.665912 3 Br px 82 -0.665912 3 Br py + 225 0.665912 6 Br px 226 0.665912 6 Br py + 103 -0.452144 3 Br d 2 247 -0.452144 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.271034D-01 Symmetry=a2u + MO Center= 3.8D-13, 1.8D-13, 5.2D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 17.768217 1 C s 36 -17.768217 2 C s + 14 -10.644092 1 C pz 45 -10.644092 2 C pz + 83 0.875745 3 Br pz 131 0.875745 4 Br pz + 179 0.875745 5 Br pz 227 0.875745 6 Br pz + 275 0.875745 7 Br pz 323 0.875745 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 6.654029D-01 Symmetry=eu + MO Center= -7.1D-13, -1.1D-12, 3.3D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.732429 1 C py 44 1.732429 2 C py + 12 1.556944 1 C px 43 1.556944 2 C px + 164 0.703517 5 Br s 260 -0.703517 7 Br s + 116 -0.661474 4 Br s 308 0.661474 8 Br s + 10 -0.599879 1 C py 41 -0.599879 2 C py + + Vector 170 Occ=0.000000D+00 E= 6.654029D-01 Symmetry=eu + MO Center= -6.2D-13, 5.2D-13, -1.2D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.732429 1 C px 43 1.732429 2 C px + 13 -1.556944 1 C py 44 -1.556944 2 C py + 68 0.788078 3 Br s 212 -0.788078 6 Br s + 9 -0.599879 1 C px 40 -0.599879 2 C px + 101 0.597750 3 Br d 0 245 -0.597750 6 Br d 0 + + Vector 171 Occ=0.000000D+00 E= 6.792156D-01 Symmetry=a2u + MO Center= 2.3D-13, 8.4D-14, 1.4D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 15.204640 1 C s 36 -15.204640 2 C s + 4 -3.787631 1 C s 35 3.787631 2 C s + 14 -3.537416 1 C pz 45 -3.537416 2 C pz + 68 -1.194458 3 Br s 116 -1.194458 4 Br s + 164 -1.194458 5 Br s 212 1.194458 6 Br s + + Vector 172 Occ=0.000000D+00 E= 6.978357D-01 Symmetry=eg + MO Center= 4.2D-13, 4.5D-13, -6.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.870763 1 C px 43 -6.870763 2 C px + 13 -2.799335 1 C py 44 2.799335 2 C py + 68 2.359097 3 Br s 212 2.359097 6 Br s + 116 -2.039735 4 Br s 308 -2.039735 8 Br s + 177 -0.842477 5 Br px 273 0.842477 7 Br px + + Vector 173 Occ=0.000000D+00 E= 6.978357D-01 Symmetry=eg + MO Center= 3.8D-13, 4.7D-14, 9.4D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.870763 1 C py 44 -6.870763 2 C py + 12 2.799335 1 C px 43 -2.799335 2 C px + 164 2.539667 5 Br s 260 2.539667 7 Br s + 116 -1.546410 4 Br s 308 -1.546410 8 Br s + 68 -0.993257 3 Br s 212 -0.993257 6 Br s + + Vector 174 Occ=0.000000D+00 E= 7.050233D-01 Symmetry=a1g + MO Center= 1.3D-12, 2.3D-13, -5.6D-13, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.771139 1 C pz 45 -4.771139 2 C pz + 4 1.693025 1 C s 35 1.693025 2 C s + 83 -0.839064 3 Br pz 131 -0.839064 4 Br pz + 179 -0.839064 5 Br pz 227 0.839064 6 Br pz + 275 0.839064 7 Br pz 323 0.839064 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 7.662459D-01 Symmetry=eg + MO Center= -1.1D-13, -1.5D-13, -9.4D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.782386 1 C py 44 -3.782386 2 C py + 164 1.518355 5 Br s 260 1.518355 7 Br s + 68 -1.029845 3 Br s 212 -1.029845 6 Br s + 147 0.594263 4 Br d -2 339 0.594263 8 Br d -2 + 163 -0.577517 5 Br s 259 -0.577517 7 Br s + + Vector 176 Occ=0.000000D+00 E= 7.662459D-01 Symmetry=eg + MO Center= 1.1D-13, 7.9D-14, -1.6D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.782386 1 C px 43 -3.782386 2 C px + 116 -1.471204 4 Br s 308 -1.471204 8 Br s + 68 1.158664 3 Br s 212 1.158664 6 Br s + 195 -0.596060 5 Br d -2 291 -0.596060 7 Br d -2 + 115 0.559583 4 Br s 307 0.559583 8 Br s + + Vector 177 Occ=0.000000D+00 E= 7.938948D-01 Symmetry=eu + MO Center= 5.0D-13, 5.3D-14, 4.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.768716 1 C px 43 0.768716 2 C px + 13 -0.711934 1 C py 44 -0.711934 2 C py + 23 -0.483922 1 C d 1 54 0.483922 2 C d 1 + 67 0.462813 3 Br s 211 -0.462813 6 Br s + 21 -0.448176 1 C d -1 52 0.448176 2 C d -1 + + Vector 178 Occ=0.000000D+00 E= 7.938948D-01 Symmetry=eu + MO Center= 1.3D-13, 4.2D-13, 2.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.768716 1 C py 44 0.768716 2 C py + 12 0.711934 1 C px 43 0.711934 2 C px + 21 0.483922 1 C d -1 52 -0.483922 2 C d -1 + 23 -0.448176 1 C d 1 54 0.448176 2 C d 1 + 103 -0.440705 3 Br d 2 247 0.440705 6 Br d 2 + + Vector 179 Occ=0.000000D+00 E= 8.340384D-01 Symmetry=a1g + MO Center= -6.1D-14, -4.9D-16, -5.3D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.889793 1 C pz 45 -1.889793 2 C pz + 4 1.512179 1 C s 35 1.512179 2 C s + 22 -0.934727 1 C d 0 53 -0.934727 2 C d 0 + 68 -0.696484 3 Br s 116 -0.696484 4 Br s + 164 -0.696484 5 Br s 212 -0.696484 6 Br s + + Vector 180 Occ=0.000000D+00 E= 8.694185D-01 Symmetry=eu + MO Center= 1.9D-14, -6.0D-14, 2.0D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.886897 1 C d 2 55 -0.886897 2 C d 2 + 175 0.478550 5 Br py 271 0.478550 7 Br py + 163 0.473903 5 Br s 259 -0.473903 7 Br s + 115 -0.448528 4 Br s 126 0.449511 4 Br px + 307 0.448528 8 Br s 318 0.449511 8 Br px + + Vector 181 Occ=0.000000D+00 E= 8.694185D-01 Symmetry=eu + MO Center= -4.7D-13, 3.4D-14, 3.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.886897 1 C d -2 51 -0.886897 2 C d -2 + 67 0.532566 3 Br s 211 -0.532566 6 Br s + 78 0.409871 3 Br px 222 0.409871 6 Br px + 79 -0.401570 3 Br py 223 -0.401570 6 Br py + 126 0.326833 4 Br px 318 0.326833 8 Br px + + Vector 182 Occ=0.000000D+00 E= 8.912814D-01 Symmetry=eg + MO Center= 2.3D-13, 3.7D-13, -3.2D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.279414 4 Br s 308 2.279414 8 Br s + 12 -1.983444 1 C px 43 1.983444 2 C px + 164 -1.614781 5 Br s 260 -1.614781 7 Br s + 115 -1.457997 4 Br s 307 -1.457997 8 Br s + 13 -1.078338 1 C py 44 1.078338 2 C py + + Vector 183 Occ=0.000000D+00 E= 8.912814D-01 Symmetry=eg + MO Center= -1.8D-13, 7.5D-13, -5.2D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.248314 3 Br s 212 2.248314 6 Br s + 13 -1.983444 1 C py 44 1.983444 2 C py + 164 -1.699746 5 Br s 260 -1.699746 7 Br s + 67 -1.438104 3 Br s 211 -1.438104 6 Br s + 163 1.087220 5 Br s 259 1.087220 7 Br s + + Vector 184 Occ=0.000000D+00 E= 9.373036D-01 Symmetry=a2u + MO Center= -7.1D-14, -3.6D-14, 3.4D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.609852 1 C s 36 -5.609852 2 C s + 14 -2.626912 1 C pz 45 -2.626912 2 C pz + 4 2.529019 1 C s 35 -2.529019 2 C s + 11 -2.478615 1 C pz 42 -2.478615 2 C pz + 22 2.007167 1 C d 0 53 -2.007167 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 9.723796D-01 Symmetry=a2u + MO Center= 8.2D-14, -1.1D-12, -3.3D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.971484 1 C s 36 -7.971484 2 C s + 68 -3.008388 3 Br s 116 -3.008388 4 Br s + 164 -3.008388 5 Br s 212 3.008388 6 Br s + 260 3.008388 7 Br s 308 3.008388 8 Br s + 4 -1.697691 1 C s 35 1.697691 2 C s + + Vector 186 Occ=0.000000D+00 E= 1.010074D+00 Symmetry=a1g + MO Center= 5.3D-14, -1.1D-14, 3.5D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.408090 1 C s 36 4.408090 2 C s + 68 -2.383078 3 Br s 116 -2.383078 4 Br s + 164 -2.383078 5 Br s 212 -2.383078 6 Br s + 260 -2.383078 7 Br s 308 -2.383078 8 Br s + 67 1.428447 3 Br s 115 1.428447 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.038002D+00 Symmetry=eu + MO Center= 2.4D-13, -1.0D-13, 3.9D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.792340 4 Br s 164 -3.774454 5 Br s + 260 3.774454 7 Br s 308 -3.792340 8 Br s + 12 -2.462316 1 C px 43 -2.462316 2 C px + 13 -2.442237 1 C py 44 -2.442237 2 C py + 115 -1.886157 4 Br s 163 1.877261 5 Br s + + Vector 188 Occ=0.000000D+00 E= 1.038002D+00 Symmetry=eu + MO Center= -2.8D-12, -5.7D-12, -2.9D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.368691 3 Br s 212 -4.368691 6 Br s + 13 -2.462316 1 C py 44 -2.462316 2 C py + 12 2.442237 1 C px 43 2.442237 2 C px + 164 -2.199835 5 Br s 260 2.199835 7 Br s + 67 -2.172811 3 Br s 116 -2.168856 4 Br s + + Vector 189 Occ=0.000000D+00 E= 1.048008D+00 Symmetry=eg + MO Center= -1.7D-12, 3.7D-12, 5.5D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.773237 1 C px 43 -2.773237 2 C px + 68 2.715758 3 Br s 212 2.715758 6 Br s + 116 -2.214594 4 Br s 308 -2.214594 8 Br s + 13 -1.292310 1 C py 44 1.292310 2 C py + 67 -1.268803 3 Br s 211 -1.268803 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.048008D+00 Symmetry=eg + MO Center= 4.5D-12, 2.1D-12, -2.4D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.846540 5 Br s 260 2.846540 7 Br s + 13 2.773237 1 C py 44 -2.773237 2 C py + 116 -1.857290 4 Br s 308 -1.857290 8 Br s + 163 -1.329904 5 Br s 259 -1.329904 7 Br s + 12 1.292310 1 C px 43 -1.292310 2 C px + + Vector 191 Occ=0.000000D+00 E= 1.203950D+00 Symmetry=a1g + MO Center= -6.6D-13, -2.9D-13, -1.1D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.038727 1 C s 36 1.038727 2 C s + 4 0.802228 1 C s 35 0.802228 2 C s + 68 -0.805503 3 Br s 116 -0.805503 4 Br s + 164 -0.805503 5 Br s 212 -0.805503 6 Br s + 260 -0.805503 7 Br s 308 -0.805503 8 Br s + + Vector 192 Occ=0.000000D+00 E= 1.227489D+00 Symmetry=eg + MO Center= -2.7D-12, -6.0D-13, -2.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.811878 1 C px 40 -0.811878 2 C px + 116 -0.636668 4 Br s 308 -0.636668 8 Br s + 145 -0.519196 4 Br d 1 337 -0.519196 8 Br d 1 + 150 0.500931 4 Br d 1 342 0.500931 8 Br d 1 + 95 -0.462174 3 Br d -1 239 -0.462174 6 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.227489D+00 Symmetry=eg + MO Center= -6.0D-13, -4.6D-14, -5.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.811878 1 C py 41 -0.811878 2 C py + 164 0.566168 5 Br s 260 0.566168 7 Br s + 68 -0.536574 3 Br s 212 -0.536574 6 Br s + 97 0.486833 3 Br d 1 241 0.486833 6 Br d 1 + 102 -0.422598 3 Br d 1 246 -0.422598 6 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.241333D+00 Symmetry=a1u + MO Center= -7.5D-13, -3.3D-13, -9.4D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.403787 3 Br d 2 242 -0.403787 6 Br d 2 + 143 0.382759 4 Br d -1 193 -0.382759 5 Br d 1 + 289 0.382759 7 Br d 1 335 -0.382759 8 Br d -1 + 142 0.349690 4 Br d -2 190 -0.349690 5 Br d -2 + 286 0.349690 7 Br d -2 334 -0.349690 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.245016D+00 Symmetry=a2u + MO Center= -7.3D-13, -4.2D-13, 3.3D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.598079 1 C s 35 -2.598079 2 C s + 11 -1.185246 1 C pz 42 -1.185246 2 C pz + 5 -1.123719 1 C s 36 1.123719 2 C s + 14 0.769370 1 C pz 45 0.769370 2 C pz + 3 -0.630785 1 C s 34 0.630785 2 C s + + Vector 196 Occ=0.000000D+00 E= 1.252421D+00 Symmetry=eu + MO Center= -5.0D-14, 3.0D-14, -4.4D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.529077 1 C px 40 0.529077 2 C px + 10 -0.478325 1 C py 41 -0.478325 2 C py + 190 0.458994 5 Br d -2 286 -0.458994 7 Br d -2 + 68 0.455778 3 Br s 142 0.457801 4 Br d -2 + 212 -0.455778 6 Br s 334 -0.457801 8 Br d -2 + + Vector 197 Occ=0.000000D+00 E= 1.252421D+00 Symmetry=eu + MO Center= 7.2D-13, 3.8D-13, 2.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.529077 1 C py 41 0.529077 2 C py + 9 0.478325 1 C px 40 0.478325 2 C px + 98 0.465237 3 Br d 2 242 -0.465237 6 Br d 2 + 146 0.445316 4 Br d 2 194 0.444122 5 Br d 2 + 290 -0.444122 7 Br d 2 338 -0.445316 8 Br d 2 + + Vector 198 Occ=0.000000D+00 E= 1.256919D+00 Symmetry=eu + MO Center= -4.1D-13, -3.1D-13, -1.4D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.941851 5 Br s 260 0.941851 7 Br s + 116 0.888558 4 Br s 308 -0.888558 8 Br s + 13 -0.752989 1 C py 44 -0.752989 2 C py + 12 -0.680689 1 C px 43 -0.680689 2 C px + 191 -0.565510 5 Br d -1 287 0.565510 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.256919D+00 Symmetry=eu + MO Center= -5.6D-13, 3.4D-13, -1.9D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.056787 3 Br s 212 -1.056787 6 Br s + 12 0.752989 1 C px 43 0.752989 2 C px + 13 -0.680689 1 C py 44 -0.680689 2 C py + 116 -0.574547 4 Br s 308 0.574547 8 Br s + 164 -0.482240 5 Br s 260 0.482240 7 Br s + + Vector 200 Occ=0.000000D+00 E= 1.259722D+00 Symmetry=eg + MO Center= 1.1D-12, 3.0D-13, 8.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.746251 1 C px 43 -0.746251 2 C px + 116 -0.619766 4 Br s 308 -0.619766 8 Br s + 193 0.440549 5 Br d 1 289 0.440549 7 Br d 1 + 146 -0.432060 4 Br d 2 338 -0.432060 8 Br d 2 + 115 0.400969 4 Br s 307 0.400969 8 Br s + + Vector 201 Occ=0.000000D+00 E= 1.259722D+00 Symmetry=eg + MO Center= 7.5D-13, 6.6D-14, 2.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.746251 1 C py 44 -0.746251 2 C py + 68 -0.551787 3 Br s 212 -0.551787 6 Br s + 143 -0.541363 4 Br d -1 335 -0.541363 8 Br d -1 + 164 0.521680 5 Br s 260 0.521680 7 Br s + 94 0.444481 3 Br d -2 238 0.444481 6 Br d -2 + + Vector 202 Occ=0.000000D+00 E= 1.284206D+00 Symmetry=a2g + MO Center= 4.8D-13, 5.3D-14, 1.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.521689 3 Br d 2 242 0.521689 6 Br d 2 + 103 -0.489046 3 Br d 2 247 -0.489046 6 Br d 2 + 142 0.451796 4 Br d -2 190 -0.451796 5 Br d -2 + 286 -0.451796 7 Br d -2 334 0.451796 8 Br d -2 + 147 -0.423526 4 Br d -2 195 0.423526 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.284297D+00 Symmetry=a1g + MO Center= -3.2D-13, -9.5D-14, -2.1D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.214643 1 C s 36 -1.214643 2 C s + 4 1.146369 1 C s 35 1.146369 2 C s + 3 -0.580181 1 C s 34 -0.580181 2 C s + 68 0.459210 3 Br s 116 0.459210 4 Br s + 164 0.459210 5 Br s 212 0.459210 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.291730D+00 Symmetry=eg + MO Center= -7.0D-13, -6.0D-13, 5.2D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.922480 1 C px 43 -0.922480 2 C px + 68 0.639403 3 Br s 212 0.639403 6 Br s + 116 -0.618010 4 Br s 308 -0.618010 8 Br s + 9 0.407593 1 C px 40 -0.407593 2 C px + 190 0.400274 5 Br d -2 286 0.400274 7 Br d -2 + + Vector 205 Occ=0.000000D+00 E= 1.291730D+00 Symmetry=eg + MO Center= -1.8D-12, -3.8D-14, -5.6D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.922480 1 C py 44 -0.922480 2 C py + 164 0.725968 5 Br s 260 0.725968 7 Br s + 142 -0.416256 4 Br d -2 334 -0.416256 8 Br d -2 + 98 0.411194 3 Br d 2 196 -0.410216 5 Br d -1 + 242 0.411194 6 Br d 2 292 -0.410216 7 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.297210D+00 Symmetry=a2u + MO Center= -6.8D-14, -3.3D-13, -7.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.323715 1 C s 36 -3.323715 2 C s + 4 1.443274 1 C s 35 -1.443274 2 C s + 68 -0.953537 3 Br s 116 -0.953537 4 Br s + 164 -0.953537 5 Br s 212 0.953537 6 Br s + 260 0.953537 7 Br s 308 0.953537 8 Br s + + Vector 207 Occ=0.000000D+00 E= 1.308053D+00 Symmetry=eg + MO Center= -2.0D-13, 8.5D-13, -2.1D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.578128 1 C px 43 -0.578128 2 C px + 98 0.488949 3 Br d 2 242 0.488949 6 Br d 2 + 116 -0.478171 4 Br s 308 -0.478171 8 Br s + 13 0.474722 1 C py 44 -0.474722 2 C py + 164 0.426852 5 Br s 260 0.426852 7 Br s + + Vector 208 Occ=0.000000D+00 E= 1.308053D+00 Symmetry=eg + MO Center= 6.3D-13, -5.8D-13, -7.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.578128 1 C py 44 -0.578128 2 C py + 68 -0.522515 3 Br s 212 -0.522515 6 Br s + 12 -0.474722 1 C px 43 0.474722 2 C px + 142 -0.448870 4 Br d -2 334 -0.448870 8 Br d -2 + 190 -0.432439 5 Br d -2 286 -0.432439 7 Br d -2 + + Vector 209 Occ=0.000000D+00 E= 1.308149D+00 Symmetry=a1g + MO Center= -1.1D-12, -3.0D-13, 1.3D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545040 1 C s 36 0.545040 2 C s + 14 0.514543 1 C pz 45 -0.514543 2 C pz + 96 -0.430299 3 Br d 0 144 -0.430299 4 Br d 0 + 192 -0.430299 5 Br d 0 240 -0.430299 6 Br d 0 + 288 -0.430299 7 Br d 0 336 -0.430299 8 Br d 0 + + Vector 210 Occ=0.000000D+00 E= 1.316836D+00 Symmetry=a1u + MO Center= 2.0D-12, 6.0D-13, -1.0D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.492235 4 Br d -1 193 -0.492235 5 Br d 1 + 289 0.492235 7 Br d 1 335 -0.492235 8 Br d -1 + 98 -0.378317 3 Br d 2 242 0.378317 6 Br d 2 + 95 -0.360341 3 Br d -1 97 0.360341 3 Br d 1 + 239 0.360341 6 Br d -1 241 -0.360341 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.331775D+00 Symmetry=eu + MO Center= 1.2D-12, 9.0D-13, 2.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.519793 5 Br d 0 288 0.519793 7 Br d 0 + 144 0.490401 4 Br d 0 336 -0.490401 8 Br d 0 + 197 0.381320 5 Br d 0 293 -0.381320 7 Br d 0 + 194 0.374648 5 Br d 2 290 -0.374648 7 Br d 2 + 146 0.365098 4 Br d 2 338 -0.365098 8 Br d 2 + + Vector 212 Occ=0.000000D+00 E= 1.331775D+00 Symmetry=eu + MO Center= -2.7D-13, -7.7D-13, 1.2D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.583236 3 Br d 0 240 -0.583236 6 Br d 0 + 101 -0.427862 3 Br d 0 245 0.427862 6 Br d 0 + 94 -0.424578 3 Br d -2 238 0.424578 6 Br d -2 + 99 0.320091 3 Br d -2 243 -0.320091 6 Br d -2 + 144 -0.317072 4 Br d 0 336 0.317072 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.337568D+00 Symmetry=a2g + MO Center= -1.0D-11, -3.3D-12, 1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.495315 4 Br d -1 193 -0.495315 5 Br d 1 + 289 -0.495315 7 Br d 1 335 0.495315 8 Br d -1 + 148 -0.388574 4 Br d -1 198 0.388574 5 Br d 1 + 294 0.388574 7 Br d 1 340 -0.388574 8 Br d -1 + 95 -0.362596 3 Br d -1 97 0.362596 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.342915D+00 Symmetry=eu + MO Center= 7.8D-12, 7.8D-12, 4.7D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.653777 5 Br d 1 289 -0.653777 7 Br d 1 + 143 0.615209 4 Br d -1 335 -0.615209 8 Br d -1 + 198 -0.505102 5 Br d 1 294 0.505102 7 Br d 1 + 148 -0.474780 4 Br d -1 340 0.474780 8 Br d -1 + 94 0.244998 3 Br d -2 238 -0.244998 6 Br d -2 + + Vector 215 Occ=0.000000D+00 E= 1.342915D+00 Symmetry=eu + MO Center= 4.9D-12, -3.8D-12, 1.4D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.544205 3 Br d -1 239 -0.544205 6 Br d -1 + 97 -0.540337 3 Br d 1 241 0.540337 6 Br d 1 + 100 -0.422825 3 Br d -1 244 0.422825 6 Br d -1 + 102 0.418559 3 Br d 1 246 -0.418559 6 Br d 1 + 143 0.414524 4 Br d -1 335 -0.414524 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.378470D+00 Symmetry=eg + MO Center= 2.2D-13, 1.1D-13, 7.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.266514 1 C px 43 -1.266514 2 C px + 13 0.589855 1 C py 44 -0.589855 2 C py + 144 -0.524084 4 Br d 0 336 -0.524084 8 Br d 0 + 149 0.416067 4 Br d 0 341 0.416067 8 Br d 0 + 116 -0.376243 4 Br s 308 -0.376243 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.378470D+00 Symmetry=eg + MO Center= -3.2D-13, -1.4D-13, 1.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.266514 1 C py 44 -1.266514 2 C py + 12 -0.589855 1 C px 43 0.589855 2 C px + 96 -0.499947 3 Br d 0 240 -0.499947 6 Br d 0 + 192 0.407793 5 Br d 0 288 0.407793 7 Br d 0 + 101 0.396904 3 Br d 0 245 0.396904 6 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.403213D+00 Symmetry=a1u + MO Center= -5.4D-14, -9.2D-15, 3.0D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.289779 3 Br f 2 253 0.289779 6 Br f 2 + 153 0.250956 4 Br f -2 201 -0.250956 5 Br f -2 + 297 -0.250956 7 Br f -2 345 0.250956 8 Br f -2 + 154 0.211451 4 Br f -1 204 -0.211451 5 Br f 1 + 300 -0.211451 7 Br f 1 346 0.211451 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.414326D+00 Symmetry=eu + MO Center= -5.3D-13, 1.8D-13, -3.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.732289 1 C py 44 0.732289 2 C py + 12 0.662010 1 C px 43 0.662010 2 C px + 164 0.542957 5 Br s 260 -0.542957 7 Br s + 116 -0.512249 4 Br s 308 0.512249 8 Br s + 98 0.444837 3 Br d 2 242 -0.444837 6 Br d 2 + + Vector 220 Occ=0.000000D+00 E= 1.414326D+00 Symmetry=eu + MO Center= -5.9D-13, -4.4D-13, -5.3D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.732289 1 C px 43 0.732289 2 C px + 13 -0.662010 1 C py 44 -0.662010 2 C py + 68 0.609223 3 Br s 212 -0.609223 6 Br s + 146 -0.340959 4 Br d 2 338 0.340959 8 Br d 2 + 116 -0.331205 4 Br s 308 0.331205 8 Br s + + Vector 221 Occ=0.000000D+00 E= 1.425866D+00 Symmetry=a2u + MO Center= 9.3D-14, 2.8D-15, 1.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.559776 1 C s 36 -3.559776 2 C s + 14 -2.230371 1 C pz 45 -2.230371 2 C pz + 4 1.711942 1 C s 35 -1.711942 2 C s + 11 -1.252321 1 C pz 42 -1.252321 2 C pz + 22 0.632893 1 C d 0 53 -0.632893 2 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.452376D+00 Symmetry=a1g + MO Center= -9.9D-13, -2.5D-13, -1.1D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.940628 1 C pz 45 -1.940628 2 C pz + 4 1.806034 1 C s 35 1.806034 2 C s + 5 -0.919382 1 C s 36 -0.919382 2 C s + 3 -0.723491 1 C s 34 -0.723491 2 C s + 150 -0.485220 4 Br d 1 196 -0.485220 5 Br d -1 + + Vector 223 Occ=0.000000D+00 E= 1.456572D+00 Symmetry=eg + MO Center= -2.5D-12, -1.5D-12, -2.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.658919 1 C px 43 -0.658919 2 C px + 157 0.282530 4 Br f 2 349 -0.282530 8 Br f 2 + 105 0.275174 3 Br f -2 249 -0.275174 6 Br f -2 + 155 0.251191 4 Br f 0 347 -0.251191 8 Br f 0 + 153 0.210115 4 Br f -2 345 -0.210115 8 Br f -2 + + Vector 224 Occ=0.000000D+00 E= 1.456572D+00 Symmetry=eg + MO Center= -6.0D-13, 5.2D-13, 4.9D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.658919 1 C py 44 -0.658919 2 C py + 205 0.299354 5 Br f 2 301 -0.299354 7 Br f 2 + 203 -0.259132 5 Br f 0 299 0.259132 7 Br f 0 + 105 -0.244968 3 Br f -2 249 0.244968 6 Br f -2 + 201 -0.203086 5 Br f -2 297 0.203086 7 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.466770D+00 Symmetry=eu + MO Center= 1.0D-12, -5.3D-13, 2.3D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.478071 1 C py 44 0.478071 2 C py + 12 0.432194 1 C px 43 0.432194 2 C px + 203 -0.282934 5 Br f 0 299 -0.282934 7 Br f 0 + 10 -0.273417 1 C py 41 -0.273417 2 C py + 155 0.266934 4 Br f 0 347 0.266934 8 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.466770D+00 Symmetry=eu + MO Center= -7.8D-13, 6.6D-13, 7.2D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.478071 1 C px 43 0.478071 2 C px + 13 -0.432194 1 C py 44 -0.432194 2 C py + 107 -0.317467 3 Br f 0 251 -0.317467 6 Br f 0 + 68 0.287312 3 Br s 212 -0.287312 6 Br s + 9 -0.273417 1 C px 40 -0.273417 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.473447D+00 Symmetry=a2g + MO Center= 1.5D-12, 3.6D-13, -2.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.289847 3 Br f 2 253 -0.289847 6 Br f 2 + 153 0.251015 4 Br f -2 154 -0.252197 4 Br f -1 + 201 -0.251015 5 Br f -2 204 0.252197 5 Br f 1 + 297 0.251015 7 Br f -2 300 -0.252197 7 Br f 1 + 345 -0.251015 8 Br f -2 346 0.252197 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.475827D+00 Symmetry=a1g + MO Center= 1.0D-12, 2.0D-13, 5.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.015469 1 C s 35 3.015469 2 C s + 3 -1.744726 1 C s 34 -1.744726 2 C s + 5 -1.384488 1 C s 36 -1.384488 2 C s + 11 0.314761 1 C pz 42 -0.314761 2 C pz + 123 0.296643 4 Br px 172 -0.296643 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.489915D+00 Symmetry=a2u + MO Center= -3.3D-13, -1.6D-13, 4.3D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.561650 1 C s 36 -6.561650 2 C s + 14 -5.620563 1 C pz 45 -5.620563 2 C pz + 4 2.043547 1 C s 35 -2.043547 2 C s + 11 -1.060371 1 C pz 42 -1.060371 2 C pz + 22 0.762353 1 C d 0 53 -0.762353 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.492585D+00 Symmetry=a1u + MO Center= -3.3D-12, -5.3D-13, 2.7D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.303015 4 Br py 174 0.303015 5 Br px + 270 0.303015 7 Br px 319 0.303015 8 Br py + 124 -0.269168 4 Br py 171 -0.269168 5 Br px + 267 -0.269168 7 Br px 316 -0.269168 8 Br py + 154 -0.248961 4 Br f -1 204 0.248961 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.499571D+00 Symmetry=eu + MO Center= 6.4D-12, -1.1D-11, -6.0D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.809716 1 C py 44 0.809716 2 C py + 12 0.731924 1 C px 43 0.731924 2 C px + 164 0.462307 5 Br s 260 -0.462307 7 Br s + 175 0.440831 5 Br py 271 0.440831 7 Br py + 116 -0.436132 4 Br s 308 0.436132 8 Br s + + Vector 232 Occ=0.000000D+00 E= 1.499571D+00 Symmetry=eu + MO Center= -7.1D-12, 1.2D-11, -6.6D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.809716 1 C px 43 0.809716 2 C px + 13 -0.731924 1 C py 44 -0.731924 2 C py + 68 0.518714 3 Br s 212 -0.518714 6 Br s + 78 0.420784 3 Br px 222 0.420784 6 Br px + 126 0.397067 4 Br px 318 0.397067 8 Br px + + Vector 233 Occ=0.000000D+00 E= 1.499904D+00 Symmetry=eg + MO Center= 6.3D-13, -1.4D-11, 6.1D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.631090 1 C px 43 -0.631090 2 C px + 174 0.432433 5 Br px 270 -0.432433 7 Br px + 171 -0.416741 5 Br px 267 0.416741 7 Br px + 80 -0.329087 3 Br pz 224 0.329087 6 Br pz + 128 0.306477 4 Br pz 320 -0.306477 8 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.499904D+00 Symmetry=eg + MO Center= 3.0D-12, 1.4D-11, 6.0D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.631090 1 C py 44 -0.631090 2 C py + 176 -0.366943 5 Br pz 272 0.366943 7 Br pz + 127 0.352396 4 Br py 319 -0.352396 8 Br py + 124 -0.333300 4 Br py 316 0.333300 8 Br py + 173 0.322387 5 Br pz 269 -0.322387 7 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.509600D+00 Symmetry=eu + MO Center= 1.9D-12, -1.1D-12, 3.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.392494 1 C py 44 0.392494 2 C py + 79 0.381317 3 Br py 223 0.381317 6 Br py + 127 0.364741 4 Br py 319 0.364741 8 Br py + 76 -0.357035 3 Br py 220 -0.357035 6 Br py + 12 0.354837 1 C px 43 0.354837 2 C px + + Vector 236 Occ=0.000000D+00 E= 1.509600D+00 Symmetry=eu + MO Center= -2.4D-13, 1.5D-12, 2.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.395320 5 Br px 270 0.395320 7 Br px + 12 0.392494 1 C px 43 0.392494 2 C px + 171 -0.381967 5 Br px 267 -0.381967 7 Br px + 127 -0.360481 4 Br py 319 -0.360481 8 Br py + 13 -0.354837 1 C py 44 -0.354837 2 C py + + Vector 237 Occ=0.000000D+00 E= 1.522943D+00 Symmetry=a2u + MO Center= 2.4D-13, 9.2D-14, -3.9D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.208593 1 C s 36 -6.208593 2 C s + 14 -3.789488 1 C pz 45 -3.789488 2 C pz + 4 2.284439 1 C s 35 -2.284439 2 C s + 11 -1.417665 1 C pz 42 -1.417665 2 C pz + 22 0.897363 1 C d 0 53 -0.897363 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.538840D+00 Symmetry=a1g + MO Center= 4.0D-13, 7.3D-14, 4.4D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.544427 1 C pz 45 -2.544427 2 C pz + 11 -0.653801 1 C pz 42 0.653801 2 C pz + 150 -0.543162 4 Br d 1 196 -0.543162 5 Br d -1 + 292 -0.543162 7 Br d -1 342 -0.543162 8 Br d 1 + 83 -0.481240 3 Br pz 131 -0.481240 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.551445D+00 Symmetry=eu + MO Center= -1.8D-13, 4.2D-13, -5.0D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.522434 1 C py 44 0.522434 2 C py + 12 0.472066 1 C px 43 0.472066 2 C px + 10 -0.361945 1 C py 41 -0.361945 2 C py + 79 -0.363005 3 Br py 223 -0.363005 6 Br py + 78 -0.351378 3 Br px 222 -0.351378 6 Br px + + Vector 240 Occ=0.000000D+00 E= 1.551445D+00 Symmetry=eu + MO Center= 4.7D-13, -2.7D-13, -6.2D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.522434 1 C px 43 0.522434 2 C px + 13 -0.472066 1 C py 44 -0.472066 2 C py + 174 -0.415754 5 Br px 270 -0.415754 7 Br px + 127 0.387357 4 Br py 319 0.387357 8 Br py + 171 0.368401 5 Br px 267 0.368401 7 Br px + + Vector 241 Occ=0.000000D+00 E= 1.553579D+00 Symmetry=eg + MO Center= -2.7D-13, 8.4D-13, 4.5D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.867884 1 C px 43 -0.867884 2 C px + 80 0.660803 3 Br pz 224 -0.660803 6 Br pz + 77 -0.648791 3 Br pz 221 0.648791 6 Br pz + 128 -0.606734 4 Br pz 320 0.606734 8 Br pz + 125 0.595705 4 Br pz 317 -0.595705 8 Br pz + + Vector 242 Occ=0.000000D+00 E= 1.553579D+00 Symmetry=eg + MO Center= -5.6D-13, -9.2D-13, 6.5D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.867884 1 C py 44 -0.867884 2 C py + 176 0.731813 5 Br pz 272 -0.731813 7 Br pz + 173 -0.718510 5 Br pz 269 0.718510 7 Br pz + 128 -0.412732 4 Br pz 320 0.412732 8 Br pz + 125 0.405229 4 Br pz 317 -0.405229 8 Br pz + + Vector 243 Occ=0.000000D+00 E= 1.564252D+00 Symmetry=eu + MO Center= 3.6D-13, 7.9D-13, -9.4D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.793401 5 Br pz 272 0.793401 7 Br pz + 173 -0.759622 5 Br pz 269 -0.759622 7 Br pz + 128 -0.748521 4 Br pz 320 -0.748521 8 Br pz + 125 0.716653 4 Br pz 317 0.716653 8 Br pz + 13 0.588934 1 C py 44 0.588934 2 C py + + Vector 244 Occ=0.000000D+00 E= 1.564252D+00 Symmetry=eu + MO Center= 8.9D-13, -4.2D-13, -1.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.890229 3 Br pz 224 -0.890229 6 Br pz + 77 0.852327 3 Br pz 221 0.852327 6 Br pz + 12 -0.588934 1 C px 43 -0.588934 2 C px + 13 0.532403 1 C py 44 0.532403 2 C py + 83 0.507179 3 Br pz 227 0.507179 6 Br pz + + Vector 245 Occ=0.000000D+00 E= 1.593925D+00 Symmetry=a2g + MO Center= 8.3D-14, 2.8D-14, 6.0D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.984853 4 Br py 174 0.984853 5 Br px + 270 -0.984853 7 Br px 319 -0.984853 8 Br py + 124 -0.824448 4 Br py 171 -0.824448 5 Br px + 267 0.824448 7 Br px 316 0.824448 8 Br py + 78 -0.720962 3 Br px 79 -0.720962 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.599033D+00 Symmetry=eg + MO Center= 3.0D-14, -1.6D-11, 4.4D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.870665 5 Br px 270 -0.870665 7 Br px + 78 0.846239 3 Br px 222 -0.846239 6 Br px + 126 0.822575 4 Br px 318 -0.822575 8 Br px + 171 -0.740213 5 Br px 267 0.740213 7 Br px + 75 -0.712299 3 Br px 219 0.712299 6 Br px + + Vector 247 Occ=0.000000D+00 E= 1.599033D+00 Symmetry=eg + MO Center= -2.1D-12, -1.8D-13, 2.5D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.870411 4 Br py 319 -0.870411 8 Br py + 79 0.846747 3 Br py 223 -0.846747 6 Br py + 175 0.822321 5 Br py 271 -0.822321 7 Br py + 124 -0.739923 4 Br py 316 0.739923 8 Br py + 76 -0.712879 3 Br py 220 0.712879 6 Br py + + Vector 248 Occ=0.000000D+00 E= 1.603560D+00 Symmetry=a1u + MO Center= 1.9D-12, 1.6D-11, -6.8D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.960085 4 Br py 174 0.960085 5 Br px + 270 0.960085 7 Br px 319 0.960085 8 Br py + 124 -0.826983 4 Br py 171 -0.826983 5 Br px + 267 -0.826983 7 Br px 316 -0.826983 8 Br py + 78 -0.702831 3 Br px 79 -0.702831 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.620719D+00 Symmetry=eg + MO Center= 1.4D-14, -3.4D-13, -5.1D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.576153 1 C px 43 -1.576153 2 C px + 128 0.830087 4 Br pz 320 -0.830087 8 Br pz + 125 -0.610441 4 Br pz 317 0.610441 8 Br pz + 80 -0.580479 3 Br pz 224 0.580479 6 Br pz + 131 -0.515985 4 Br pz 323 0.515985 8 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.620719D+00 Symmetry=eg + MO Center= 2.2D-13, 1.6D-13, 1.2D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.576153 1 C py 44 -1.576153 2 C py + 176 -0.814391 5 Br pz 272 0.814391 7 Br pz + 80 0.623362 3 Br pz 224 -0.623362 6 Br pz + 173 0.598898 5 Br pz 269 -0.598898 7 Br pz + 179 0.506228 5 Br pz 275 -0.506228 7 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.651058D+00 Symmetry=eg + MO Center= -2.6D-13, -3.6D-13, -1.5D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.326420 1 C py 44 -1.326420 2 C py + 164 0.520867 5 Br s 260 0.520867 7 Br s + 176 -0.490027 5 Br pz 272 0.490027 7 Br pz + 173 0.424434 5 Br pz 269 -0.424434 7 Br pz + 103 -0.371499 3 Br d 2 247 -0.371499 6 Br d 2 + + Vector 252 Occ=0.000000D+00 E= 1.651058D+00 Symmetry=eg + MO Center= -1.9D-13, 4.9D-13, -6.9D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.326420 1 C px 43 -1.326420 2 C px + 116 -0.491061 4 Br s 308 -0.491061 8 Br s + 128 0.461985 4 Br pz 320 -0.461985 8 Br pz + 68 0.411108 3 Br s 212 0.411108 6 Br s + 125 -0.400145 4 Br pz 317 0.400145 8 Br pz + + Vector 253 Occ=0.000000D+00 E= 1.657910D+00 Symmetry=a2u + MO Center= 1.9D-13, -1.1D-14, 2.5D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.936578 1 C s 36 -4.936578 2 C s + 14 -2.668605 1 C pz 45 -2.668605 2 C pz + 4 -1.317748 1 C s 35 1.317748 2 C s + 3 0.890555 1 C s 34 -0.890555 2 C s + 22 0.383851 1 C d 0 53 -0.383851 2 C d 0 + + Vector 254 Occ=0.000000D+00 E= 1.663725D+00 Symmetry=a2g + MO Center= -3.3D-12, -1.1D-12, 2.2D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.483287 4 Br d -1 193 -0.483287 5 Br d 1 + 289 -0.483287 7 Br d 1 335 0.483287 8 Br d -1 + 148 -0.469884 4 Br d -1 198 0.469884 5 Br d 1 + 294 0.469884 7 Br d 1 340 -0.469884 8 Br d -1 + 127 -0.405559 4 Br py 174 -0.405559 5 Br px + + Vector 255 Occ=0.000000D+00 E= 1.665164D+00 Symmetry=a1g + MO Center= -2.1D-13, -1.4D-13, -7.1D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.754249 1 C pz 45 -0.754249 2 C pz + 80 -0.491603 3 Br pz 128 -0.491603 4 Br pz + 176 -0.491603 5 Br pz 224 0.491603 6 Br pz + 272 0.491603 7 Br pz 320 0.491603 8 Br pz + 77 0.430004 3 Br pz 125 0.430004 4 Br pz + + Vector 256 Occ=0.000000D+00 E= 1.669113D+00 Symmetry=eu + MO Center= 2.7D-12, 2.0D-12, 1.2D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.602326 5 Br px 270 -0.602326 7 Br px + 127 0.585355 4 Br py 319 0.585355 8 Br py + 177 0.459205 5 Br px 273 0.459205 7 Br px + 130 -0.442841 4 Br py 171 0.442851 5 Br px + 267 0.442851 7 Br px 322 -0.442841 8 Br py + + Vector 257 Occ=0.000000D+00 E= 1.669113D+00 Symmetry=eu + MO Center= 1.5D-12, -5.9D-13, 5.8D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.576055 5 Br py 271 -0.576055 7 Br py + 126 -0.561607 4 Br px 318 -0.561607 8 Br px + 172 0.552066 5 Br py 268 0.552066 7 Br py + 123 0.533559 4 Br px 315 0.533559 8 Br px + 78 0.458901 3 Br px 222 0.458901 6 Br px + + Vector 258 Occ=0.000000D+00 E= 1.709447D+00 Symmetry=eu + MO Center= -1.6D-13, -7.7D-15, -5.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.598264 5 Br py 271 0.598264 7 Br py + 164 0.574315 5 Br s 260 -0.574315 7 Br s + 126 0.555728 4 Br px 318 0.555728 8 Br px + 116 -0.542004 4 Br s 308 0.542004 8 Br s + 172 -0.528021 5 Br py 268 -0.528021 7 Br py + + Vector 259 Occ=0.000000D+00 E= 1.709447D+00 Symmetry=eu + MO Center= -3.5D-14, 1.3D-14, 7.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.644507 3 Br s 212 -0.644507 6 Br s + 78 0.531890 3 Br px 222 0.531890 6 Br px + 79 -0.510276 3 Br py 223 -0.510276 6 Br py + 75 -0.469350 3 Br px 219 -0.469350 6 Br px + 126 0.453165 4 Br px 318 0.453165 8 Br px + + Vector 260 Occ=0.000000D+00 E= 1.711128D+00 Symmetry=a2u + MO Center= -1.4D-13, -2.3D-14, 7.4D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.003748 1 C s 36 -6.003748 2 C s + 4 -2.857116 1 C s 35 2.857116 2 C s + 3 1.505045 1 C s 34 -1.505045 2 C s + 14 -1.283381 1 C pz 45 -1.283381 2 C pz + 68 -0.437508 3 Br s 116 -0.437508 4 Br s + + Vector 261 Occ=0.000000D+00 E= 1.755103D+00 Symmetry=eg + MO Center= 4.4D-14, -2.2D-13, -1.4D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.749376 1 C px 43 -2.749376 2 C px + 13 -1.518575 1 C py 44 1.518575 2 C py + 68 1.185372 3 Br s 212 1.185372 6 Br s + 116 -0.888728 4 Br s 308 -0.888728 8 Br s + 79 -0.590433 3 Br py 223 0.590433 6 Br py + + Vector 262 Occ=0.000000D+00 E= 1.755103D+00 Symmetry=eg + MO Center= 1.9D-13, -8.1D-14, 5.4D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.749376 1 C py 44 -2.749376 2 C py + 12 1.518575 1 C px 43 -1.518575 2 C px + 164 1.197483 5 Br s 260 1.197483 7 Br s + 116 -0.855642 4 Br s 308 -0.855642 8 Br s + 175 0.753447 5 Br py 271 -0.753447 7 Br py + + Vector 263 Occ=0.000000D+00 E= 1.799107D+00 Symmetry=a1g + MO Center= 3.7D-14, 2.5D-14, -1.5D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.531153 1 C pz 45 -1.531153 2 C pz + 5 0.803548 1 C s 36 0.803548 2 C s + 3 -0.678085 1 C s 4 0.679199 1 C s + 34 -0.678085 2 C s 35 0.679199 2 C s + 126 0.661558 4 Br px 175 -0.661558 5 Br py + + Vector 264 Occ=0.000000D+00 E= 1.822687D+00 Symmetry=a1u + MO Center= 4.6D-12, -4.9D-14, -1.4D-11, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.684672 3 Br d 2 247 -0.684672 6 Br d 2 + 147 0.592943 4 Br d -2 195 -0.592943 5 Br d -2 + 291 0.592943 7 Br d -2 339 -0.592943 8 Br d -2 + 98 -0.585461 3 Br d 2 242 0.585461 6 Br d 2 + 142 -0.507024 4 Br d -2 190 0.507024 5 Br d -2 + + Vector 265 Occ=0.000000D+00 E= 1.823663D+00 Symmetry=eg + MO Center= -1.5D-12, 4.1D-12, -6.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.588043 1 C py 44 -3.588043 2 C py + 12 3.105509 1 C px 43 -3.105509 2 C px + 164 1.781485 5 Br s 260 1.781485 7 Br s + 116 -1.639117 4 Br s 308 -1.639117 8 Br s + 175 0.764963 5 Br py 271 -0.764963 7 Br py + + Vector 266 Occ=0.000000D+00 E= 1.823663D+00 Symmetry=eg + MO Center= -1.7D-12, -1.8D-12, 1.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.588043 1 C px 43 -3.588043 2 C px + 13 -3.105509 1 C py 44 3.105509 2 C py + 68 1.974885 3 Br s 212 1.974885 6 Br s + 116 -1.110737 4 Br s 308 -1.110737 8 Br s + 164 -0.864148 5 Br s 260 -0.864148 7 Br s + + Vector 267 Occ=0.000000D+00 E= 1.828406D+00 Symmetry=a2g + MO Center= 2.7D-13, 3.3D-14, 1.4D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.726532 3 Br d 2 247 0.726532 6 Br d 2 + 147 0.629195 4 Br d -2 195 -0.629195 5 Br d -2 + 291 -0.629195 7 Br d -2 339 0.629195 8 Br d -2 + 98 -0.608440 3 Br d 2 242 -0.608440 6 Br d 2 + 142 -0.526925 4 Br d -2 190 0.526925 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.836782D+00 Symmetry=eu + MO Center= 5.2D-13, 3.5D-13, 1.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -0.569110 3 Br d 0 245 0.569110 6 Br d 0 + 68 0.560303 3 Br s 212 -0.560303 6 Br s + 80 -0.467282 3 Br pz 96 0.466476 3 Br d 0 + 224 -0.467282 6 Br pz 240 -0.466476 6 Br d 0 + 99 -0.422886 3 Br d -2 243 0.422886 6 Br d -2 + + Vector 269 Occ=0.000000D+00 E= 1.836782D+00 Symmetry=eu + MO Center= 3.9D-13, -1.5D-13, 6.2D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 0.507069 5 Br d 0 293 -0.507069 7 Br d 0 + 164 -0.499223 5 Br s 260 0.499223 7 Br s + 149 -0.478657 4 Br d 0 341 0.478657 8 Br d 0 + 116 0.471250 4 Br s 308 -0.471250 8 Br s + 176 0.416342 5 Br pz 192 -0.415624 5 Br d 0 + + Vector 270 Occ=0.000000D+00 E= 1.907155D+00 Symmetry=a2u + MO Center= -1.1D-12, -1.4D-12, -1.0D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.112513 1 C s 36 -9.112513 2 C s + 11 -1.652993 1 C pz 42 -1.652993 2 C pz + 4 -1.327122 1 C s 35 1.327122 2 C s + 68 -1.292360 3 Br s 116 -1.292360 4 Br s + 164 -1.292360 5 Br s 212 1.292360 6 Br s + + Vector 271 Occ=0.000000D+00 E= 1.931990D+00 Symmetry=eu + MO Center= -5.9D-12, -8.3D-13, -1.5D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.655842 3 Br s 212 -1.655842 6 Br s + 12 1.604407 1 C px 43 1.604407 2 C px + 13 -1.130483 1 C py 44 -1.130483 2 C py + 116 -1.076417 4 Br s 308 1.076417 8 Br s + 80 -0.916209 3 Br pz 224 -0.916209 6 Br pz + + Vector 272 Occ=0.000000D+00 E= 1.931990D+00 Symmetry=eu + MO Center= 1.4D-14, 3.2D-14, 1.1D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.604407 1 C py 44 1.604407 2 C py + 164 1.577470 5 Br s 260 -1.577470 7 Br s + 116 -1.290533 4 Br s 308 1.290533 8 Br s + 12 1.130483 1 C px 43 1.130483 2 C px + 176 -0.872845 5 Br pz 272 -0.872845 7 Br pz + + Vector 273 Occ=0.000000D+00 E= 1.933081D+00 Symmetry=eg + MO Center= 7.6D-13, 2.3D-12, -1.2D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.598949 1 C px 43 -1.598949 2 C px + 23 0.713510 1 C d 1 54 0.713510 2 C d 1 + 126 -0.657617 4 Br px 318 0.657617 8 Br px + 151 0.566854 4 Br d 2 343 0.566854 8 Br d 2 + 78 -0.552002 3 Br px 123 0.550601 4 Br px + + Vector 274 Occ=0.000000D+00 E= 1.933081D+00 Symmetry=eg + MO Center= 5.5D-12, -1.2D-12, 3.0D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.598949 1 C py 44 -1.598949 2 C py + 21 -0.713510 1 C d -1 52 -0.713510 2 C d -1 + 175 -0.652301 5 Br py 271 0.652301 7 Br py + 199 0.575830 5 Br d 2 295 0.575830 7 Br d 2 + 79 -0.562634 3 Br py 223 0.562634 6 Br py + + Vector 275 Occ=0.000000D+00 E= 1.947477D+00 Symmetry=a1g + MO Center= 1.3D-13, 9.1D-14, 3.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.310693 1 C s 35 3.310693 2 C s + 5 -2.231892 1 C s 36 -2.231892 2 C s + 3 -1.098605 1 C s 34 -1.098605 2 C s + 11 -0.522107 1 C pz 42 0.522107 2 C pz + 68 0.488361 3 Br s 116 0.488361 4 Br s + + Vector 276 Occ=0.000000D+00 E= 1.965805D+00 Symmetry=a2u + MO Center= -4.7D-13, -5.5D-13, -2.9D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 21.746912 1 C s 36 -21.746912 2 C s + 14 -7.751369 1 C pz 45 -7.751369 2 C pz + 4 -4.442052 1 C s 35 4.442052 2 C s + 68 -1.520800 3 Br s 116 -1.520800 4 Br s + 164 -1.520800 5 Br s 212 1.520800 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.148646D+00 Symmetry=eg + MO Center= -1.5D-12, -1.8D-12, -2.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.165013 1 C py 44 -4.165013 2 C py + 12 -3.596497 1 C px 43 3.596497 2 C px + 68 -2.440152 3 Br s 212 -2.440152 6 Br s + 164 1.374866 5 Br s 260 1.374866 7 Br s + 116 1.065286 4 Br s 308 1.065286 8 Br s + + Vector 278 Occ=0.000000D+00 E= 2.148646D+00 Symmetry=eg + MO Center= 7.6D-14, 2.1D-15, 5.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.165013 1 C px 43 -4.165013 2 C px + 13 3.596497 1 C py 44 -3.596497 2 C py + 116 -2.202602 4 Br s 308 -2.202602 8 Br s + 164 2.023866 5 Br s 260 2.023866 7 Br s + 126 1.082207 4 Br px 318 -1.082207 8 Br px + + Vector 279 Occ=0.000000D+00 E= 2.162536D+00 Symmetry=eu + MO Center= 1.7D-12, 1.8D-12, 6.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.797216 1 C py 44 2.797216 2 C py + 12 2.503395 1 C px 43 2.503395 2 C px + 164 2.235963 5 Br s 260 -2.235963 7 Br s + 116 -2.097284 4 Br s 308 2.097284 8 Br s + 176 -0.999893 5 Br pz 272 -0.999893 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.162536D+00 Symmetry=eu + MO Center= -3.2D-13, 4.8D-13, 6.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.797216 1 C px 43 2.797216 2 C px + 13 -2.503395 1 C py 44 -2.503395 2 C py + 68 2.501801 3 Br s 212 -2.501801 6 Br s + 116 -1.371000 4 Br s 308 1.371000 8 Br s + 164 -1.130801 5 Br s 260 1.130801 7 Br s + + Vector 281 Occ=0.000000D+00 E= 2.233810D+00 Symmetry=a1g + MO Center= 5.4D-13, -2.6D-13, -6.6D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.890350 1 C s 35 4.890350 2 C s + 5 -3.530892 1 C s 36 -3.530892 2 C s + 14 3.229081 1 C pz 45 -3.229081 2 C pz + 3 -1.296840 1 C s 34 -1.296840 2 C s + 80 -1.129720 3 Br pz 128 -1.129720 4 Br pz + + Vector 282 Occ=0.000000D+00 E= 2.236217D+00 Symmetry=a2u + MO Center= 7.7D-14, 5.7D-14, 6.5D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.694189 1 C s 35 -6.694189 2 C s + 3 -2.433844 1 C s 34 2.433844 2 C s + 14 1.621885 1 C pz 45 1.621885 2 C pz + 5 -1.517844 1 C s 36 1.517844 2 C s + 68 -1.479141 3 Br s 116 -1.479141 4 Br s + + Vector 283 Occ=0.000000D+00 E= 2.459902D+00 Symmetry=a1g + MO Center= -6.5D-13, 1.9D-13, -1.5D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.368296 1 C s 36 2.368296 2 C s + 4 2.118614 1 C s 35 2.118614 2 C s + 68 -2.016454 3 Br s 116 -2.016454 4 Br s + 164 -2.016454 5 Br s 212 -2.016454 6 Br s + 260 -2.016454 7 Br s 308 -2.016454 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.535328D+00 Symmetry=eg + MO Center= -2.7D-13, -3.2D-13, -2.7D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.919297 3 Br s 212 1.919297 6 Br s + 9 1.898660 1 C px 40 -1.898660 2 C px + 116 -1.384188 4 Br s 308 -1.384188 8 Br s + 10 -1.126095 1 C py 41 1.126095 2 C py + 79 -1.053173 3 Br py 223 1.053173 6 Br py + + Vector 285 Occ=0.000000D+00 E= 2.535328D+00 Symmetry=eg + MO Center= 4.8D-15, -1.4D-15, 1.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.898660 1 C py 41 -1.898660 2 C py + 164 1.907268 5 Br s 260 1.907268 7 Br s + 116 -1.417052 4 Br s 308 -1.417052 8 Br s + 175 1.373963 5 Br py 271 -1.373963 7 Br py + 9 1.126095 1 C px 40 -1.126095 2 C px + + Vector 286 Occ=0.000000D+00 E= 2.551898D+00 Symmetry=eu + MO Center= 4.0D-13, 2.9D-13, 6.2D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.767128 5 Br s 260 2.767128 7 Br s + 116 2.610592 4 Br s 308 -2.610592 8 Br s + 175 -1.803519 5 Br py 271 -1.803519 7 Br py + 126 -1.712146 4 Br px 318 -1.712146 8 Br px + 13 -1.507947 1 C py 44 -1.507947 2 C py + + Vector 287 Occ=0.000000D+00 E= 2.551898D+00 Symmetry=eu + MO Center= 3.3D-13, -1.8D-13, 1.9D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.104828 3 Br s 212 -3.104828 6 Br s + 116 -1.687978 4 Br s 308 1.687978 8 Br s + 12 1.507947 1 C px 43 1.507947 2 C px + 79 -1.459070 3 Br py 223 -1.459070 6 Br py + 78 1.433133 3 Br px 222 1.433133 6 Br px + + Vector 288 Occ=0.000000D+00 E= 2.629956D+00 Symmetry=a2u + MO Center= 8.0D-14, -5.4D-14, 1.9D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.462192 1 C s 35 -10.462192 2 C s + 11 -7.700783 1 C pz 42 -7.700783 2 C pz + 5 -5.210096 1 C s 36 5.210096 2 C s + 22 3.157529 1 C d 0 53 -3.157529 2 C d 0 + 3 -2.333791 1 C s 34 2.333791 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.660932D+00 Symmetry=a1g + MO Center= -4.7D-15, -2.5D-15, 4.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.980905 1 C s 35 1.980905 2 C s + 14 1.806604 1 C pz 45 -1.806604 2 C pz + 5 -1.213617 1 C s 36 -1.213617 2 C s + 3 -0.632075 1 C s 34 -0.632075 2 C s + 22 -0.576457 1 C d 0 53 -0.576457 2 C d 0 + + Vector 290 Occ=0.000000D+00 E= 2.900863D+00 Symmetry=eu + MO Center= -4.1D-13, 7.8D-14, -6.0D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.158274 5 Br s 260 2.158274 7 Br s + 116 2.036209 4 Br s 308 -2.036209 8 Br s + 175 -1.361849 5 Br py 271 -1.361849 7 Br py + 126 -1.287417 4 Br px 318 -1.287417 8 Br px + 10 -1.224449 1 C py 41 -1.224449 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.900863D+00 Symmetry=eu + MO Center= 1.0D-13, -3.3D-14, 1.3D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.421686 3 Br s 212 -2.421686 6 Br s + 116 -1.316555 4 Br s 308 1.316555 8 Br s + 9 1.224449 1 C px 40 1.224449 2 C px + 79 -1.113189 3 Br py 223 -1.113189 6 Br py + 10 -1.106935 1 C py 41 -1.106935 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.941648D+00 Symmetry=a1u + MO Center= 1.7D-14, 6.2D-16, -1.8D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.525612 1 C f -3 31 0.525612 1 C f 3 + 56 0.525612 2 C f -3 62 0.525612 2 C f 3 + 103 0.212314 3 Br d 2 247 -0.212314 6 Br d 2 + 147 0.183869 4 Br d -2 195 -0.183869 5 Br d -2 + 291 0.183869 7 Br d -2 339 -0.183869 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 2.992115D+00 Symmetry=eg + MO Center= 2.9D-13, 1.1D-13, 3.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.557125 1 C px 40 -1.557125 2 C px + 116 -1.162315 4 Br s 308 -1.162315 8 Br s + 68 1.137622 3 Br s 212 1.137622 6 Br s + 126 0.901671 4 Br px 318 -0.901671 8 Br px + 79 -0.698627 3 Br py 223 0.698627 6 Br py + + Vector 294 Occ=0.000000D+00 E= 2.992115D+00 Symmetry=eg + MO Center= -5.8D-15, -1.3D-13, 1.6D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.557125 1 C py 41 -1.557125 2 C py + 164 1.327870 5 Br s 260 1.327870 7 Br s + 175 1.046090 5 Br py 271 -1.046090 7 Br py + 68 -0.685320 3 Br s 212 -0.685320 6 Br s + 116 -0.642550 4 Br s 308 -0.642550 8 Br s + + Vector 295 Occ=0.000000D+00 E= 3.106556D+00 Symmetry=a2g + MO Center= -1.1D-15, 3.7D-15, 1.8D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.541099 1 C f -3 31 0.541099 1 C f 3 + 56 -0.541099 2 C f -3 62 -0.541099 2 C f 3 + 103 0.244346 3 Br d 2 247 0.244346 6 Br d 2 + 147 0.211610 4 Br d -2 195 -0.211610 5 Br d -2 + 291 -0.211610 7 Br d -2 339 0.211610 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.146124D+00 Symmetry=a2u + MO Center= 6.1D-14, -3.2D-15, 4.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.332527 1 C s 35 -4.332527 2 C s + 5 4.082902 1 C s 36 -4.082902 2 C s + 11 -2.937681 1 C pz 42 -2.937681 2 C pz + 22 2.150390 1 C d 0 53 -2.150390 2 C d 0 + 14 -1.418963 1 C pz 45 -1.418963 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.268677D+00 Symmetry=eu + MO Center= 7.2D-15, -5.6D-17, -4.2D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.793256 1 C py 44 0.793256 2 C py + 12 0.715770 1 C px 43 0.715770 2 C px + 30 -0.574597 1 C f 2 61 -0.574597 2 C f 2 + 164 0.446703 5 Br s 260 -0.446703 7 Br s + 16 -0.421202 1 C d -1 47 0.421202 2 C d -1 + + Vector 298 Occ=0.000000D+00 E= 3.268677D+00 Symmetry=eu + MO Center= 2.3D-15, 7.4D-15, -6.8D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.793256 1 C px 43 0.793256 2 C px + 13 -0.715770 1 C py 44 -0.715770 2 C py + 26 -0.574597 1 C f -2 57 -0.574597 2 C f -2 + 68 0.500957 3 Br s 212 -0.500957 6 Br s + 18 0.421202 1 C d 1 49 -0.421202 2 C d 1 + + Vector 299 Occ=0.000000D+00 E= 3.377301D+00 Symmetry=eg + MO Center= 3.4D-14, -7.3D-15, -1.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.257280 1 C d -1 52 1.257280 2 C d -1 + 13 1.033415 1 C py 44 -1.033415 2 C py + 23 0.824648 1 C d 1 54 0.824648 2 C d 1 + 10 -0.681470 1 C py 41 0.681470 2 C py + 12 -0.677815 1 C px 43 0.677815 2 C px + + Vector 300 Occ=0.000000D+00 E= 3.377301D+00 Symmetry=eg + MO Center= -7.7D-14, -5.0D-15, -2.3D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.257280 1 C d 1 54 1.257280 2 C d 1 + 12 -1.033415 1 C px 43 1.033415 2 C px + 21 -0.824648 1 C d -1 52 -0.824648 2 C d -1 + 9 0.681470 1 C px 40 -0.681470 2 C px + 13 -0.677815 1 C py 44 0.677815 2 C py + + Vector 301 Occ=0.000000D+00 E= 3.388123D+00 Symmetry=eu + MO Center= -3.4D-14, 2.9D-14, 2.0D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.980903 1 C d -2 51 -0.980903 2 C d -2 + 15 -0.690213 1 C d -2 46 0.690213 2 C d -2 + 26 -0.384878 1 C f -2 57 -0.384878 2 C f -2 + 23 0.364215 1 C d 1 54 -0.364215 2 C d 1 + 21 0.328894 1 C d -1 52 -0.328894 2 C d -1 + + Vector 302 Occ=0.000000D+00 E= 3.388123D+00 Symmetry=eu + MO Center= 1.9D-14, -4.3D-14, 2.2D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.980903 1 C d 2 55 -0.980903 2 C d 2 + 19 -0.690213 1 C d 2 50 0.690213 2 C d 2 + 30 -0.384878 1 C f 2 61 -0.384878 2 C f 2 + 21 -0.364215 1 C d -1 52 0.364215 2 C d -1 + 23 0.328894 1 C d 1 54 -0.328894 2 C d 1 + + Vector 303 Occ=0.000000D+00 E= 3.431928D+00 Symmetry=a2u + MO Center= -8.0D-13, 2.3D-13, -4.7D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.930509 1 C pz 42 3.930509 2 C pz + 5 3.437690 1 C s 36 -3.437690 2 C s + 22 -1.963560 1 C d 0 53 1.963560 2 C d 0 + 68 -1.656899 3 Br s 116 -1.656899 4 Br s + 164 -1.656899 5 Br s 212 1.656899 6 Br s + + Vector 304 Occ=0.000000D+00 E= 3.444738D+00 Symmetry=eg + MO Center= 4.2D-13, -5.1D-13, -1.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.994139 3 Br s 212 1.994139 6 Br s + 10 -1.473898 1 C py 41 1.473898 2 C py + 20 1.315777 1 C d -2 51 1.315777 2 C d -2 + 164 -1.291625 5 Br s 260 -1.291625 7 Br s + 9 1.044377 1 C px 40 -1.044377 2 C px + + Vector 305 Occ=0.000000D+00 E= 3.444738D+00 Symmetry=eg + MO Center= 5.9D-13, 3.6D-13, -1.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.897036 4 Br s 308 1.897036 8 Br s + 164 -1.556913 5 Br s 260 -1.556913 7 Br s + 9 -1.473898 1 C px 40 1.473898 2 C px + 126 -1.336326 4 Br px 318 1.336326 8 Br px + 24 -1.315777 1 C d 2 55 -1.315777 2 C d 2 + + Vector 306 Occ=0.000000D+00 E= 3.548532D+00 Symmetry=a1g + MO Center= -4.8D-14, 5.0D-14, 5.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.891637 1 C s 35 1.891637 2 C s + 5 1.557406 1 C s 36 1.557406 2 C s + 68 -1.349696 3 Br s 116 -1.349696 4 Br s + 164 -1.349696 5 Br s 212 -1.349696 6 Br s + 260 -1.349696 7 Br s 308 -1.349696 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.710402D+00 Symmetry=eu + MO Center= 5.4D-14, -5.4D-14, 1.5D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.851787 3 Br s 212 -1.851787 6 Br s + 20 1.371699 1 C d -2 51 -1.371699 2 C d -2 + 116 -1.006992 4 Br s 308 1.006992 8 Br s + 9 0.933976 1 C px 40 0.933976 2 C px + 10 -0.844062 1 C py 41 -0.844062 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.710402D+00 Symmetry=eu + MO Center= 2.1D-14, 4.7D-14, 1.1D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.650517 5 Br s 260 1.650517 7 Br s + 116 1.556872 4 Br s 308 -1.556872 8 Br s + 24 -1.371699 1 C d 2 55 1.371699 2 C d 2 + 175 -1.019939 5 Br py 271 -1.019939 7 Br py + 126 -0.961516 4 Br px 318 -0.961516 8 Br px + + Vector 309 Occ=0.000000D+00 E= 3.828805D+00 Symmetry=a1g + MO Center= -1.1D-13, -1.3D-14, -7.6D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.036695 1 C d 0 53 1.036695 2 C d 0 + 17 -0.661510 1 C d 0 48 -0.661510 2 C d 0 + 3 -0.551377 1 C s 34 -0.551377 2 C s + 28 -0.493363 1 C f 0 59 0.493363 2 C f 0 + 8 0.485006 1 C pz 39 -0.485006 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.903682D+00 Symmetry=eg + MO Center= -3.9D-13, -1.3D-13, -3.9D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.586127 1 C px 43 -1.586127 2 C px + 23 -1.415884 1 C d 1 54 -1.415884 2 C d 1 + 116 -1.094734 4 Br s 308 -1.094734 8 Br s + 29 0.842202 1 C f 1 60 -0.842202 2 C f 1 + 139 0.709153 4 Br d 0 331 0.709153 8 Br d 0 + + Vector 311 Occ=0.000000D+00 E= 3.903682D+00 Symmetry=eg + MO Center= -1.3D-13, -1.0D-13, 1.1D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.586127 1 C py 44 -1.586127 2 C py + 21 1.415884 1 C d -1 52 1.415884 2 C d -1 + 164 1.002956 5 Br s 260 1.002956 7 Br s + 68 -0.893179 3 Br s 212 -0.893179 6 Br s + 27 -0.842202 1 C f -1 58 0.842202 2 C f -1 + + Vector 312 Occ=0.000000D+00 E= 3.951398D+00 Symmetry=eg + MO Center= -1.4D-12, 4.9D-13, -6.8D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 -0.910220 3 Br d 1 236 -0.910220 6 Br d 1 + 90 0.897272 3 Br d -1 97 0.895622 3 Br d 1 + 234 0.897272 6 Br d -1 241 0.895622 6 Br d 1 + 95 -0.882262 3 Br d -1 239 -0.882262 6 Br d -1 + 138 0.693911 4 Br d -1 330 0.693911 8 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.951398D+00 Symmetry=eg + MO Center= -2.1D-12, -1.2D-12, -1.3D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.136540 5 Br d 1 284 1.136540 7 Br d 1 + 193 -1.118448 5 Br d 1 289 -1.118448 7 Br d 1 + 138 1.027631 4 Br d -1 330 1.027631 8 Br d -1 + 143 -1.011520 4 Br d -1 335 -1.011520 8 Br d -1 + 12 0.491347 1 C px 43 -0.491347 2 C px + + Vector 314 Occ=0.000000D+00 E= 3.987567D+00 Symmetry=a1u + MO Center= 2.4D-12, 4.9D-13, -2.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.966659 4 Br d -1 143 -0.964143 4 Br d -1 + 188 -0.966659 5 Br d 1 193 0.964143 5 Br d 1 + 284 0.966659 7 Br d 1 289 -0.964143 7 Br d 1 + 330 -0.966659 8 Br d -1 335 0.964143 8 Br d -1 + 90 -0.707644 3 Br d -1 92 0.707644 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 3.998913D+00 Symmetry=eu + MO Center= -5.7D-12, -4.1D-15, -2.8D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.887688 3 Br d 0 240 0.887688 6 Br d 0 + 144 0.881583 4 Br d 0 336 -0.881583 8 Br d 0 + 91 0.868673 3 Br d 0 235 -0.868673 6 Br d 0 + 139 -0.862698 4 Br d 0 331 0.862698 8 Br d 0 + 94 0.787503 3 Br d -2 238 -0.787503 6 Br d -2 + + Vector 316 Occ=0.000000D+00 E= 3.998913D+00 Symmetry=eu + MO Center= -1.3D-12, -2.5D-12, -1.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -1.021489 5 Br d 0 288 1.021489 7 Br d 0 + 187 0.999608 5 Br d 0 283 -0.999608 7 Br d 0 + 194 0.784950 5 Br d 2 290 -0.784950 7 Br d 2 + 189 -0.780093 5 Br d 2 285 0.780093 7 Br d 2 + 191 -0.642109 5 Br d -1 287 0.642109 7 Br d -1 + + Vector 317 Occ=0.000000D+00 E= 4.012289D+00 Symmetry=a1g + MO Center= 5.6D-12, 2.0D-12, -3.1D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.855382 3 Br d 0 139 0.855382 4 Br d 0 + 187 0.855382 5 Br d 0 235 0.855382 6 Br d 0 + 283 0.855382 7 Br d 0 331 0.855382 8 Br d 0 + 96 -0.847428 3 Br d 0 144 -0.847428 4 Br d 0 + 192 -0.847428 5 Br d 0 240 -0.847428 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.025752D+00 Symmetry=eg + MO Center= -4.9D-12, -3.7D-12, 3.7D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.772780 4 Br d 2 333 0.772780 8 Br d 2 + 146 -0.753438 4 Br d 2 338 -0.753438 8 Br d 2 + 145 -0.624667 4 Br d 1 337 -0.624667 8 Br d 1 + 140 0.607416 4 Br d 1 332 0.607416 8 Br d 1 + 144 -0.564236 4 Br d 0 336 -0.564236 8 Br d 0 + + Vector 319 Occ=0.000000D+00 E= 4.025752D+00 Symmetry=eg + MO Center= -1.8D-12, 3.0D-12, 1.2D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.867505 3 Br d -2 233 0.867505 6 Br d -2 + 94 -0.846069 3 Br d -2 238 -0.846069 6 Br d -2 + 189 -0.582922 5 Br d 2 285 -0.582922 7 Br d 2 + 191 -0.573705 5 Br d -1 287 -0.573705 7 Br d -1 + 194 0.569311 5 Br d 2 290 0.569311 7 Br d 2 + + Vector 320 Occ=0.000000D+00 E= 4.030599D+00 Symmetry=a2u + MO Center= 8.3D-12, 1.3D-12, 3.0D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.978740 1 C s 36 -8.978740 2 C s + 14 -3.481977 1 C pz 45 -3.481977 2 C pz + 96 -0.829469 3 Br d 0 144 -0.829469 4 Br d 0 + 192 -0.829469 5 Br d 0 240 0.829469 6 Br d 0 + 288 0.829469 7 Br d 0 336 0.829469 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.041182D+00 Symmetry=a2g + MO Center= -9.8D-12, -1.8D-12, 1.9D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.866942 4 Br d -1 193 0.866942 5 Br d 1 + 289 0.866942 7 Br d 1 335 -0.866942 8 Br d -1 + 138 0.826264 4 Br d -1 188 -0.826264 5 Br d 1 + 284 -0.826264 7 Br d 1 330 0.826264 8 Br d -1 + 98 0.708227 3 Br d 2 242 0.708227 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.051521D+00 Symmetry=eu + MO Center= 4.7D-12, -3.3D-12, 6.4D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.016688 3 Br d 1 241 -1.016688 6 Br d 1 + 95 -0.996867 3 Br d -1 239 0.996867 6 Br d -1 + 92 -0.973582 3 Br d 1 236 0.973582 6 Br d 1 + 90 0.951608 3 Br d -1 234 -0.951608 6 Br d -1 + 143 -0.701954 4 Br d -1 335 0.701954 8 Br d -1 + + Vector 323 Occ=0.000000D+00 E= 4.051521D+00 Symmetry=eu + MO Center= 6.5D-12, 5.3D-12, 1.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 1.258888 5 Br d 1 289 -1.258888 7 Br d 1 + 188 -1.208027 5 Br d 1 284 1.208027 7 Br d 1 + 143 1.186956 4 Br d -1 335 -1.186956 8 Br d -1 + 138 -1.140210 4 Br d -1 330 1.140210 8 Br d -1 + 198 -0.475820 5 Br d 1 294 0.475820 7 Br d 1 + + Vector 324 Occ=0.000000D+00 E= 4.128587D+00 Symmetry=a1u + MO Center= -1.5D-12, -7.9D-13, -6.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.161267 3 Br d 2 242 1.161267 6 Br d 2 + 93 1.057069 3 Br d 2 237 -1.057069 6 Br d 2 + 142 -1.005686 4 Br d -2 190 1.005686 5 Br d -2 + 286 -1.005686 7 Br d -2 334 1.005686 8 Br d -2 + 137 0.915449 4 Br d -2 185 -0.915449 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.177121D+00 Symmetry=eg + MO Center= -3.1D-14, -9.1D-13, -2.1D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 1.108155 4 Br d -2 334 1.108155 8 Br d -2 + 137 -1.006435 4 Br d -2 329 -1.006435 8 Br d -2 + 13 -0.891953 1 C py 44 0.891953 2 C py + 98 -0.852269 3 Br d 2 242 -0.852269 6 Br d 2 + 93 0.777361 3 Br d 2 237 0.777361 6 Br d 2 + + Vector 326 Occ=0.000000D+00 E= 4.177121D+00 Symmetry=eg + MO Center= -2.2D-13, 9.4D-13, -1.4D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 1.075918 5 Br d -2 286 1.075918 7 Br d -2 + 98 0.973139 3 Br d 2 185 -0.974193 5 Br d -2 + 242 0.973139 6 Br d 2 281 -0.974193 7 Br d -2 + 12 0.891953 1 C px 43 -0.891953 2 C px + 93 -0.887608 3 Br d 2 237 -0.887608 6 Br d 2 + + Vector 327 Occ=0.000000D+00 E= 4.182015D+00 Symmetry=eu + MO Center= -5.7D-13, -1.2D-12, 1.7D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.808071 5 Br d -2 286 -0.808071 7 Br d -2 + 12 0.766345 1 C px 43 0.766345 2 C px + 142 0.752473 4 Br d -2 334 -0.752473 8 Br d -2 + 185 -0.747742 5 Br d -2 281 0.747742 7 Br d -2 + 96 -0.728371 3 Br d 0 240 0.728371 6 Br d 0 + + Vector 328 Occ=0.000000D+00 E= 4.182015D+00 Symmetry=eu + MO Center= -1.7D-12, 7.8D-13, 1.8D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.094455 3 Br d 2 242 1.094455 6 Br d 2 + 93 0.997102 3 Br d 2 237 -0.997102 6 Br d 2 + 191 -0.846248 5 Br d -1 287 0.846248 7 Br d -1 + 186 0.814770 5 Br d -1 282 -0.814770 7 Br d -1 + 145 0.803684 4 Br d 1 337 -0.803684 8 Br d 1 + + Vector 329 Occ=0.000000D+00 E= 4.219042D+00 Symmetry=a2g + MO Center= 2.1D-13, 2.3D-13, 8.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.009170 3 Br d 2 242 1.009170 6 Br d 2 + 93 -0.885520 3 Br d 2 237 -0.885520 6 Br d 2 + 142 0.873967 4 Br d -2 190 -0.873967 5 Br d -2 + 286 -0.873967 7 Br d -2 334 0.873967 8 Br d -2 + 137 -0.766883 4 Br d -2 185 0.766883 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.235261D+00 Symmetry=a1g + MO Center= 4.4D-14, -2.4D-13, -7.2D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.761714 1 C pz 45 -1.761714 2 C pz + 145 0.859463 4 Br d 1 191 0.859463 5 Br d -1 + 287 0.859463 7 Br d -1 337 0.859463 8 Br d 1 + 4 0.742197 1 C s 35 0.742197 2 C s + 140 -0.745047 4 Br d 1 186 -0.745047 5 Br d -1 + + Vector 331 Occ=0.000000D+00 E= 4.253430D+00 Symmetry=a2u + MO Center= -3.6D-12, 9.8D-13, 7.3D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.251244 1 C pz 45 3.251244 2 C pz + 5 -2.506631 1 C s 36 2.506631 2 C s + 145 1.110162 4 Br d 1 191 1.110162 5 Br d -1 + 287 -1.110162 7 Br d -1 337 -1.110162 8 Br d 1 + 140 -0.967653 4 Br d 1 186 -0.967653 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.263325D+00 Symmetry=eg + MO Center= 7.3D-13, 4.5D-13, -3.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.433310 1 C py 44 -1.433310 2 C py + 192 1.099164 5 Br d 0 288 1.099164 7 Br d 0 + 187 -0.968333 5 Br d 0 283 -0.968333 7 Br d 0 + 21 -0.952315 1 C d -1 52 -0.952315 2 C d -1 + 98 0.863984 3 Br d 2 242 0.863984 6 Br d 2 + + Vector 333 Occ=0.000000D+00 E= 4.263325D+00 Symmetry=eg + MO Center= 4.6D-12, -9.3D-13, -3.4D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.433310 1 C px 43 -1.433310 2 C px + 23 0.952315 1 C d 1 54 0.952315 2 C d 1 + 96 0.954258 3 Br d 0 144 -0.949550 4 Br d 0 + 240 0.954258 6 Br d 0 336 -0.949550 8 Br d 0 + 190 0.862297 5 Br d -2 286 0.862297 7 Br d -2 + + Vector 334 Occ=0.000000D+00 E= 4.280177D+00 Symmetry=eu + MO Center= 1.4D-12, 6.5D-14, 4.4D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.021200 3 Br d 2 242 -1.021200 6 Br d 2 + 93 -0.928037 3 Br d 2 237 0.928037 6 Br d 2 + 192 0.785967 5 Br d 0 288 -0.785967 7 Br d 0 + 144 -0.741500 4 Br d 0 187 -0.740963 5 Br d 0 + 283 0.740963 7 Br d 0 336 0.741500 8 Br d 0 + + Vector 335 Occ=0.000000D+00 E= 4.280177D+00 Symmetry=eu + MO Center= 1.0D-12, 5.7D-13, 3.4D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -0.888894 5 Br d -2 286 0.888894 7 Br d -2 + 96 -0.881883 3 Br d 0 240 0.881883 6 Br d 0 + 142 -0.863573 4 Br d -2 334 0.863573 8 Br d -2 + 91 0.831387 3 Br d 0 235 -0.831387 6 Br d 0 + 185 0.817846 5 Br d -2 281 -0.817846 7 Br d -2 + + Vector 336 Occ=0.000000D+00 E= 4.537009D+00 Symmetry=a2u + MO Center= 5.2D-13, -2.0D-12, -8.3D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.182058 1 C pz 42 2.182058 2 C pz + 4 1.509309 1 C s 35 -1.509309 2 C s + 3 -1.170581 1 C s 34 1.170581 2 C s + 22 -1.127835 1 C d 0 53 1.127835 2 C d 0 + 68 -1.115424 3 Br s 116 -1.115424 4 Br s + + Vector 337 Occ=0.000000D+00 E= 4.589917D+00 Symmetry=eg + MO Center= -1.3D-12, -2.6D-12, -6.2D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.505495 3 Br s 212 2.505495 6 Br s + 12 1.738660 1 C px 43 -1.738660 2 C px + 116 -1.638420 4 Br s 308 -1.638420 8 Br s + 94 -1.560647 3 Br d -2 238 -1.560647 6 Br d -2 + 9 1.423929 1 C px 40 -1.423929 2 C px + + Vector 338 Occ=0.000000D+00 E= 4.589917D+00 Symmetry=eg + MO Center= -1.8D-12, 2.3D-12, -4.3D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.392491 5 Br s 260 2.392491 7 Br s + 116 -1.947154 4 Br s 308 -1.947154 8 Br s + 13 1.738660 1 C py 44 -1.738660 2 C py + 175 1.690695 5 Br py 271 -1.690695 7 Br py + 10 1.423929 1 C py 41 -1.423929 2 C py + + Vector 339 Occ=0.000000D+00 E= 4.632830D+00 Symmetry=eu + MO Center= 2.9D-12, -9.3D-13, 5.2D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.456124 5 Br s 260 3.456124 7 Br s + 116 3.262349 4 Br s 308 -3.262349 8 Br s + 175 -2.083922 5 Br py 271 -2.083922 7 Br py + 13 -2.005790 1 C py 44 -2.005790 2 C py + 126 -1.972561 4 Br px 318 -1.972561 8 Br px + + Vector 340 Occ=0.000000D+00 E= 4.632830D+00 Symmetry=eu + MO Center= -1.5D-12, 4.5D-12, 5.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.878912 3 Br s 212 -3.878912 6 Br s + 116 -2.107270 4 Br s 308 2.107270 8 Br s + 12 2.005790 1 C px 43 2.005790 2 C px + 13 -1.814923 1 C py 20 1.815776 1 C d -2 + 44 -1.814923 2 C py 51 -1.815776 2 C d -2 + + Vector 341 Occ=0.000000D+00 E= 4.688212D+00 Symmetry=a1g + MO Center= 1.4D-12, -1.2D-12, 5.3D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.625746 1 C s 35 2.625746 2 C s + 5 2.522417 1 C s 36 2.522417 2 C s + 68 -2.119272 3 Br s 116 -2.119272 4 Br s + 164 -2.119272 5 Br s 212 -2.119272 6 Br s + 260 -2.119272 7 Br s 308 -2.119272 8 Br s + + Vector 342 Occ=0.000000D+00 E= 4.711739D+00 Symmetry=a2u + MO Center= -3.0D-14, 2.7D-14, 2.5D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.380109 1 C s 35 -14.380109 2 C s + 11 -9.855096 1 C pz 42 -9.855096 2 C pz + 22 4.096305 1 C d 0 53 -4.096305 2 C d 0 + 3 -3.430532 1 C s 34 3.430532 2 C s + 5 -2.085147 1 C s 36 2.085147 2 C s + + Vector 343 Occ=0.000000D+00 E= 7.442217D+00 Symmetry=eg + MO Center= 6.9D-15, 1.5D-15, 2.1D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.789587 4 Br s 306 2.789587 8 Br s + 113 -1.884815 4 Br s 305 -1.884815 8 Br s + 115 -1.864213 4 Br s 307 -1.864213 8 Br s + 162 -1.698685 5 Br s 258 -1.698685 7 Br s + 116 1.630921 4 Br s 308 1.630921 8 Br s + + Vector 344 Occ=0.000000D+00 E= 7.442217D+00 Symmetry=eg + MO Center= -3.1D-16, 3.3D-16, 2.4D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.591305 3 Br s 210 2.591305 6 Br s + 162 -2.240401 5 Br s 258 -2.240401 7 Br s + 65 -1.750844 3 Br s 209 -1.750844 6 Br s + 67 -1.731706 3 Br s 211 -1.731706 6 Br s + 68 1.514996 3 Br s 161 1.513752 5 Br s + + Vector 345 Occ=0.000000D+00 E= 7.470317D+00 Symmetry=a2u + MO Center= 2.1D-15, 1.1D-16, 6.3D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.803610 1 C s 36 -3.803610 2 C s + 66 -1.991145 3 Br s 114 -1.991145 4 Br s + 162 -1.991145 5 Br s 210 1.991145 6 Br s + 258 1.991145 7 Br s 306 1.991145 8 Br s + 4 -1.627611 1 C s 35 1.627611 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.538312D+00 Symmetry=a1g + MO Center= 1.7D-16, -2.2D-15, -6.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.665294 1 C s 36 2.665294 2 C s + 66 -2.031209 3 Br s 114 -2.031209 4 Br s + 162 -2.031209 5 Br s 210 -2.031209 6 Br s + 258 -2.031209 7 Br s 306 -2.031209 8 Br s + 68 -1.514564 3 Br s 116 -1.514564 4 Br s + + Vector 347 Occ=0.000000D+00 E= 7.564841D+00 Symmetry=eu + MO Center= 8.3D-15, 9.4D-16, -7.8D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.858295 3 Br s 210 -2.858295 6 Br s + 67 -2.000311 3 Br s 211 2.000311 6 Br s + 65 -1.910058 3 Br s 209 1.910058 6 Br s + 68 1.761955 3 Br s 212 -1.761955 6 Br s + 114 -1.553914 4 Br s 306 1.553914 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.564841D+00 Symmetry=eu + MO Center= 2.8D-15, -6.7D-15, 6.8D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.547390 5 Br s 258 2.547390 7 Br s + 114 2.403321 4 Br s 306 -2.403321 8 Br s + 163 1.782732 5 Br s 259 -1.782732 7 Br s + 161 1.702296 5 Br s 257 -1.702296 7 Br s + 115 -1.681908 4 Br s 307 1.681908 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.193569D+01 Symmetry=a1g + MO Center= -5.3D-17, -2.2D-16, 4.1D-13, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.242372 1 C s 35 2.242372 2 C s + 3 -1.560520 1 C s 34 -1.560520 2 C s + 2 1.247528 1 C s 33 1.247528 2 C s + 1 -0.984439 1 C s 32 -0.984439 2 C s + 5 -0.571157 1 C s 36 -0.571157 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.202999D+01 Symmetry=a2u + MO Center= 2.4D-16, 2.4D-16, -4.1D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.202807 1 C s 36 3.202807 2 C s + 4 3.046073 1 C s 35 -3.046073 2 C s + 3 -1.712313 1 C s 34 1.712313 2 C s + 2 1.252233 1 C s 33 -1.252233 2 C s + 1 -0.985888 1 C s 32 0.985888 2 C s + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 6593.814604757157 -0.000000000001 -0.000000000000 - -0.000000000001 6593.814604757157 0.000000000000 - -0.000000000000 0.000000000000 5787.082384808526 - + 6593.814604757166 0.000000000000 0.000000000000 + 0.000000000000 6593.814604757166 -0.000000000000 + 0.000000000000 -0.000000000000 5787.082384808538 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + + 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 -86.676357 -676.961659 -676.961659 1267.246961 - 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 -86.676357 -676.961659 -676.961659 1267.246961 - 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 - 2 0 0 2 -89.211362 -856.514579 -856.514579 1623.817796 - - + 1 0 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + + 2 2 0 0 -86.662348 -676.954654 -676.954654 1267.246961 + 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 -86.662348 -676.954654 -676.954654 1267.246961 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -89.189285 -856.503540 -856.503540 1623.817796 + + General Information ------------------- SCF calculation type: DFT @@ -6649,17 +4400,17 @@ task dft optimize Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- TPSS metaGGA Exchange Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -6667,12 +4418,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6687,24 +4438,24 @@ task dft optimize 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - NWChem DFT Gradient Module -------------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + charge = 0.00 wavefunction = closed shell @@ -6717,27 +4468,27 @@ task dft optimize atom coordinates gradient x y z x y z - 1 C 0.000000 -0.000000 1.478899 0.000000 0.000000 -0.000213 - 2 C -0.000000 0.000000 -1.478899 0.000000 0.000000 0.000213 - 3 Br -2.456524 2.456524 2.758167 0.000013 -0.000013 -0.000003 - 4 Br 3.355674 0.899150 2.758167 -0.000018 -0.000005 -0.000003 - 5 Br -0.899150 -3.355674 2.758167 0.000005 0.000018 -0.000003 - 6 Br 2.456524 -2.456524 -2.758167 -0.000013 0.000013 0.000003 - 7 Br 0.899150 3.355674 -2.758167 -0.000005 -0.000018 0.000003 - 8 Br -3.355674 -0.899150 -2.758167 0.000018 0.000005 0.000003 - + 1 C 0.000000 -0.000000 1.478899 -0.000000 0.000000 -0.000154 + 2 C 0.000000 -0.000000 -1.478899 0.000000 -0.000000 0.000154 + 3 Br -2.456524 2.456524 2.758167 0.000122 -0.000122 -0.000034 + 4 Br 3.355674 0.899150 2.758167 -0.000167 -0.000045 -0.000034 + 5 Br -0.899150 -3.355674 2.758167 0.000045 0.000167 -0.000034 + 6 Br 2.456524 -2.456524 -2.758167 -0.000122 0.000122 0.000034 + 7 Br 0.899150 3.355674 -2.758167 -0.000045 -0.000167 0.000034 + 8 Br -3.355674 -0.899150 -2.758167 0.000167 0.000045 0.000034 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 3.24 | + | CPU | 0.02 | 92.70 | ---------------------------------------- - | WALL | 0.02 | 3.24 | + | WALL | 0.02 | 92.70 | ---------------------------------------- - no constraints, skipping 0.000000000000000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -15520.94179917 0.0D+00 0.00022 0.00004 0.00000 0.00000 48.1 +@ 0 -15520.61767756 0.0D+00 0.00026 0.00010 0.00000 0.00000 300.8 ok ok ok ok @@ -6746,156 +4497,156 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.56520 -0.00022 - 2 Stretch 1 3 1.95907 -0.00002 - 3 Stretch 1 4 1.95907 -0.00002 - 4 Stretch 1 5 1.95907 -0.00002 - 5 Stretch 2 6 1.95907 -0.00002 - 6 Stretch 2 7 1.95907 -0.00002 - 7 Stretch 2 8 1.95907 -0.00002 - 8 Bend 1 2 6 110.21550 0.00000 - 9 Bend 1 2 7 110.21550 0.00000 - 10 Bend 1 2 8 110.21550 0.00000 - 11 Bend 2 1 3 110.21550 0.00000 - 12 Bend 2 1 4 110.21550 0.00000 - 13 Bend 2 1 5 110.21550 0.00000 - 14 Bend 3 1 4 108.71680 -0.00000 - 15 Bend 3 1 5 108.71680 -0.00000 - 16 Bend 4 1 5 108.71680 -0.00000 - 17 Bend 6 2 7 108.71680 -0.00000 - 18 Bend 6 2 8 108.71680 -0.00000 - 19 Bend 7 2 8 108.71680 -0.00000 - 20 Torsion 3 1 2 6 180.00000 -0.00000 + 1 Stretch 1 2 1.56520 -0.00026 + 2 Stretch 1 3 1.95907 -0.00017 + 3 Stretch 1 4 1.95907 -0.00017 + 4 Stretch 1 5 1.95907 -0.00017 + 5 Stretch 2 6 1.95907 -0.00017 + 6 Stretch 2 7 1.95907 -0.00017 + 7 Stretch 2 8 1.95907 -0.00017 + 8 Bend 1 2 6 110.21550 0.00003 + 9 Bend 1 2 7 110.21550 0.00003 + 10 Bend 1 2 8 110.21550 0.00003 + 11 Bend 2 1 3 110.21550 0.00003 + 12 Bend 2 1 4 110.21550 0.00003 + 13 Bend 2 1 5 110.21550 0.00003 + 14 Bend 3 1 4 108.71680 -0.00003 + 15 Bend 3 1 5 108.71680 -0.00003 + 16 Bend 4 1 5 108.71680 -0.00003 + 17 Bend 6 2 7 108.71680 -0.00003 + 18 Bend 6 2 8 108.71680 -0.00003 + 19 Bend 7 2 8 108.71680 -0.00003 + 20 Torsion 3 1 2 6 180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 - 22 Torsion 3 1 2 8 -60.00000 -0.00000 - 23 Torsion 4 1 2 6 60.00000 0.00000 + 22 Torsion 3 1 2 8 -60.00000 0.00000 + 23 Torsion 4 1 2 6 60.00000 -0.00000 24 Torsion 4 1 2 7 -60.00000 -0.00000 - 25 Torsion 4 1 2 8 180.00000 0.00000 + 25 Torsion 4 1 2 8 -180.00000 -0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 180.00000 0.00000 + 27 Torsion 5 1 2 7 180.00000 -0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.56554 - 2 Stretch 1 3 1.95910 - 3 Stretch 1 4 1.95910 - 4 Stretch 1 5 1.95910 - 5 Stretch 2 6 1.95910 - 6 Stretch 2 7 1.95910 - 7 Stretch 2 8 1.95910 - 8 Bend 1 2 6 110.21392 - 9 Bend 1 2 7 110.21392 - 10 Bend 1 2 8 110.21392 - 11 Bend 2 1 3 110.21392 - 12 Bend 2 1 4 110.21392 - 13 Bend 2 1 5 110.21392 - 14 Bend 3 1 4 108.71842 - 15 Bend 3 1 5 108.71842 - 16 Bend 4 1 5 108.71842 - 17 Bend 6 2 7 108.71842 - 18 Bend 6 2 8 108.71842 - 19 Bend 7 2 8 108.71842 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.56559 + 2 Stretch 1 3 1.95935 + 3 Stretch 1 4 1.95935 + 4 Stretch 1 5 1.95935 + 5 Stretch 2 6 1.95935 + 6 Stretch 2 7 1.95935 + 7 Stretch 2 8 1.95935 + 8 Bend 1 2 6 110.20328 + 9 Bend 1 2 7 110.20328 + 10 Bend 1 2 8 110.20328 + 11 Bend 2 1 3 110.20328 + 12 Bend 2 1 4 110.20328 + 13 Bend 2 1 5 110.20328 + 14 Bend 3 1 4 108.72934 + 15 Bend 3 1 5 108.72934 + 16 Bend 4 1 5 108.72934 + 17 Bend 6 2 7 108.72934 + 18 Bend 6 2 8 108.72934 + 19 Bend 7 2 8 108.72934 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 25 Torsion 4 1 2 8 180.00000 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 + 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -6909,17 +4660,17 @@ task dft optimize Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- TPSS metaGGA Exchange Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -6927,12 +4678,12 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6947,98 +4698,98 @@ task dft optimize 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.56554 - 2 Stretch 1 3 1.95910 - 3 Stretch 1 4 1.95910 - 4 Stretch 1 5 1.95910 - 5 Stretch 2 6 1.95910 - 6 Stretch 2 7 1.95910 - 7 Stretch 2 8 1.95910 - 8 Bend 1 2 6 110.21392 - 9 Bend 1 2 7 110.21392 - 10 Bend 1 2 8 110.21392 - 11 Bend 2 1 3 110.21392 - 12 Bend 2 1 4 110.21392 - 13 Bend 2 1 5 110.21392 - 14 Bend 3 1 4 108.71842 - 15 Bend 3 1 5 108.71842 - 16 Bend 4 1 5 108.71842 - 17 Bend 6 2 7 108.71842 - 18 Bend 6 2 8 108.71842 - 19 Bend 7 2 8 108.71842 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.56559 + 2 Stretch 1 3 1.95935 + 3 Stretch 1 4 1.95935 + 4 Stretch 1 5 1.95935 + 5 Stretch 2 6 1.95935 + 6 Stretch 2 7 1.95935 + 7 Stretch 2 8 1.95935 + 8 Bend 1 2 6 110.20328 + 9 Bend 1 2 7 110.20328 + 10 Bend 1 2 8 110.20328 + 11 Bend 2 1 3 110.20328 + 12 Bend 2 1 4 110.20328 + 13 Bend 2 1 5 110.20328 + 14 Bend 3 1 4 108.72934 + 15 Bend 3 1 5 108.72934 + 16 Bend 4 1 5 108.72934 + 17 Bend 6 2 7 108.72934 + 18 Bend 6 2 8 108.72934 + 19 Bend 7 2 8 108.72934 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 25 Torsion 4 1 2 8 180.00000 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 + 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -7047,42 +4798,42 @@ task dft optimize s8 scale factor : 1.943500000000 a1 parameter : 0.453500000000 a2 parameter : 4.475200000000 - vdW contrib : -0.029373565117 + vdW contrib : -0.029372167920 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eu 8 eu 9 eg 10 eg - 11 a2u 12 a1g 13 eu 14 eu 15 eg - 16 eg 17 a2u 18 a1g 19 eg 20 eg - 21 a2u 22 eu 23 eu 24 a1g 25 a2g - 26 a1u 27 eg 28 eg 29 eu 30 eu - 31 a1g 32 a2u 33 eu 34 eu 35 eg - 36 eg 37 a2u 38 a1g 39 a1g 40 eu - 41 eu 42 a2u 43 eg 44 eg 45 a2u - 46 eu 47 eu 48 eg 49 eg 50 a1g - 51 eu 52 eu 53 eg 54 eg 55 a2g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 a2u 37 eg 38 eg 39 a1g 40 eu + 41 eu 42 a2u 43 eg 44 eg 45 a1g + 46 eu 47 eu 48 eg 49 eg 50 a2u + 51 a2g 52 eu 53 eu 54 eg 55 eg 56 a1u 57 a1g 58 a2u 59 eu 60 eu 61 eg 62 eg 63 a1g 64 a2u 65 eu - 66 eu 67 eg 68 eg 69 eu 70 eu - 71 eg 72 eg 73 a2g 74 a1u 75 a2u - 76 eg 77 eg 78 eu 79 eu 80 a1g - 81 eg 82 eg 83 a1u 84 a2g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 66 eu 67 eg 68 eg 69 eg 70 eg + 71 eu 72 eu 73 a1u 74 a2g 75 eg + 76 eg 77 a2u 78 eu 79 eu 80 a1g + 81 a1u 82 eg 83 eg 84 eu 85 eu + 86 a2g 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -7090,56 +4841,45 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 48.5 - Time prior to 1st pass: 48.5 - Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.000 + Time after variat. SCF: 301.9 + Time prior to 1st pass: 301.9 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 8171372 - - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Max. records in memory = 38 Max. recs in file = 506625431 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.17 26171294 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15520.9417992652 -1.89D+04 8.82D-07 2.67D-07 52.2 - - !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 5 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -15520.9417992753 -1.01D-08 6.87D-07 1.90D-07 56.4 + d= 0,ls=0.0,diis 1 -15520.6176779182 -1.89D+04 4.94D-06 2.75D-06 320.0 + d= 0,ls=0.0,diis 2 -15520.6176778594 5.88D-08 4.34D-06 2.14D-06 338.2 + d= 0,ls=0.0,diis 3 -15520.6176776514 2.08D-07 2.52D-06 3.87D-06 356.2 + d= 0,ls=0.0,diis 4 -15520.6176781137 -4.62D-07 4.71D-07 3.41D-08 374.3 + d= 0,ls=0.0,diis 5 -15520.6176781190 -5.28D-09 3.53D-08 3.03D-10 392.4 - Total DFT energy = -15520.941799275326 - One electron energy = -28278.058452178429 - Coulomb energy = 9969.759645323706 - Exchange-Corr. energy = -558.116179397968 - Nuclear repulsion energy = 3345.502560542482 + Total DFT energy = -15520.617678118992 + One electron energy = -28275.528775735431 + Coulomb energy = 9967.744632018561 + Exchange-Corr. energy = -558.055417661774 + Nuclear repulsion energy = 3345.251255427569 - Dispersion correction = -0.029373565117 + Dispersion correction = -0.029372167920 - Numeric. integr. density = 221.999999676702 + Numeric. integr. density = 222.000001179130 + + Total iterative time = 90.5s - Total iterative time = 8.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -7148,5849 +4888,3695 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eu - MO Center= -1.7D-16, -2.2D-16, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.480164 5 Br s 415 -0.480164 7 Br s - 190 -0.382950 4 Br s 490 0.382950 8 Br s - 115 -0.097213 3 Br s 340 0.097213 6 Br s - 267 0.083894 5 Br s 417 -0.083894 7 Br s - 192 -0.066909 4 Br s 492 0.066909 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eu - MO Center= 1.1D-16, -5.6D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498319 3 Br s 340 -0.498319 6 Br s - 190 -0.333349 4 Br s 490 0.333349 8 Br s - 265 -0.164970 5 Br s 415 0.164970 7 Br s - 117 0.087066 3 Br s 342 -0.087066 6 Br s - 192 -0.058243 4 Br s 492 0.058243 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eg - MO Center= 6.7D-16, 3.3D-16, -1.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.506404 3 Br s 340 0.506404 6 Br s - 265 -0.284758 5 Br s 415 -0.284758 7 Br s - 190 -0.221645 4 Br s 490 -0.221645 8 Br s - 117 0.088479 3 Br s 342 0.088479 6 Br s - 267 -0.049753 5 Br s 417 -0.049753 7 Br s - - Vector 4 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=eg - MO Center= 1.1D-16, -2.8D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.456778 4 Br s 490 0.456778 8 Br s - 265 -0.420339 5 Br s 415 -0.420339 7 Br s - 192 0.079808 4 Br s 492 0.079808 8 Br s - 267 -0.073442 5 Br s 417 -0.073442 7 Br s - 115 -0.036438 3 Br s 340 -0.036438 6 Br s - - Vector 5 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=a2u - MO Center= 1.2D-16, 3.3D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.359007 3 Br s 190 0.359007 4 Br s - 265 0.359007 5 Br s 340 -0.359007 6 Br s - 415 -0.359007 7 Br s 490 -0.359007 8 Br s - 117 0.062726 3 Br s 192 0.062726 4 Br s - 267 0.062726 5 Br s 342 -0.062726 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.817485D+02 Symmetry=a1g - MO Center= 8.3D-17, 5.0D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.359007 3 Br s 190 0.359007 4 Br s - 265 0.359007 5 Br s 340 0.359007 6 Br s - 415 0.359007 7 Br s 490 0.359007 8 Br s - 117 0.062726 3 Br s 192 0.062726 4 Br s - 267 0.062726 5 Br s 342 0.062726 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eu - MO Center= 1.1D-16, -1.8D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.308038 5 Br s 419 -0.308038 7 Br s - 194 -0.245767 4 Br s 494 0.245767 8 Br s - 268 0.225842 5 Br s 418 -0.225842 7 Br s - 193 -0.180188 4 Br s 493 0.180188 8 Br s - 265 -0.151497 5 Br s 415 0.151497 7 Br s - - Vector 8 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eu - MO Center= 4.7D-16, -1.7D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.319739 3 Br s 344 -0.319739 6 Br s - 118 0.234422 3 Br s 343 -0.234422 6 Br s - 194 -0.213798 4 Br s 494 0.213798 8 Br s - 115 -0.157252 3 Br s 193 -0.156749 4 Br s - 340 0.157252 6 Br s 493 0.156749 8 Br s - - Vector 9 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eg - MO Center= -7.8D-16, 5.6D-17, 3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.311930 3 Br s 344 0.311930 6 Br s - 269 -0.237287 5 Br s 419 -0.237287 7 Br s - 118 0.228684 3 Br s 343 0.228684 6 Br s - 268 -0.173962 5 Br s 418 -0.173962 7 Br s - 115 -0.153406 3 Br s 340 -0.153406 6 Br s - - Vector 10 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=eg - MO Center= -1.1D-16, -1.9D-16, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.317091 4 Br s 494 0.317091 8 Br s - 193 0.232468 4 Br s 493 0.232468 8 Br s - 269 -0.223187 5 Br s 419 -0.223187 7 Br s - 268 -0.163625 5 Br s 418 -0.163625 7 Br s - 190 -0.155944 4 Br s 490 -0.155944 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=a2u - MO Center= 9.7D-17, -3.3D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.230348 3 Br s 194 0.230348 4 Br s - 269 0.230348 5 Br s 344 -0.230348 6 Br s - 419 -0.230348 7 Br s 494 -0.230348 8 Br s - 118 0.168872 3 Br s 193 0.168872 4 Br s - 268 0.168872 5 Br s 343 -0.168872 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.195933D+01 Symmetry=a1g - MO Center= -2.8D-16, 3.3D-16, -5.0D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.230359 3 Br s 194 0.230359 4 Br s - 269 0.230359 5 Br s 344 0.230359 6 Br s - 419 0.230359 7 Br s 494 0.230359 8 Br s - 118 0.168867 3 Br s 193 0.168867 4 Br s - 268 0.168867 5 Br s 343 0.168867 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eu - MO Center= -1.7D-16, 1.2D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.490869 5 Br py 427 0.490869 7 Br py - 201 0.391570 4 Br px 501 0.391570 8 Br px - 278 -0.196132 5 Br pz 428 -0.196132 7 Br pz - 203 0.156456 4 Br pz 503 0.156456 8 Br pz - 276 0.131528 5 Br px 426 0.131528 7 Br px - - Vector 14 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eu - MO Center= -1.7D-16, -2.8D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.372962 3 Br px 127 -0.372962 3 Br py - 351 0.372962 6 Br px 352 -0.372962 6 Br py - 201 0.340733 4 Br px 501 0.340733 8 Br px - 128 -0.203566 3 Br pz 353 -0.203566 6 Br pz - 277 -0.168743 5 Br py 427 -0.168743 7 Br py - - Vector 15 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eg - MO Center= 1.1D-16, -4.6D-16, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.476090 5 Br py 427 -0.476090 7 Br py - 201 0.417135 4 Br px 501 -0.417135 8 Br px - 278 -0.190227 5 Br pz 428 0.190227 7 Br pz - 203 0.166670 4 Br pz 503 -0.166670 8 Br pz - 276 0.127568 5 Br px 426 -0.127568 7 Br px - - Vector 16 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=eg - MO Center= 1.1D-16, 3.3D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.377521 3 Br px 127 -0.377521 3 Br py - 351 -0.377521 6 Br px 352 0.377521 6 Br py - 201 0.308909 4 Br px 501 -0.308909 8 Br px - 128 -0.206055 3 Br pz 277 -0.206795 5 Br py - 353 0.206055 6 Br pz 427 0.206795 7 Br py - - Vector 17 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=a2u - MO Center= -8.3D-17, 2.8D-16, -3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367033 4 Br px 277 -0.367033 5 Br py - 427 -0.367033 7 Br py 501 0.367033 8 Br px - 126 -0.268687 3 Br px 127 0.268687 3 Br py - 351 -0.268687 6 Br px 352 0.268687 6 Br py - 128 0.146652 3 Br pz 203 0.146652 4 Br pz - - Vector 18 Occ=2.000000D+00 E=-5.579588D+01 Symmetry=a1g - MO Center= -6.9D-17, 5.6D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367033 4 Br px 277 -0.367033 5 Br py - 427 0.367033 7 Br py 501 -0.367033 8 Br px - 126 -0.268687 3 Br px 127 0.268687 3 Br py - 351 0.268687 6 Br px 352 -0.268687 6 Br py - 128 0.146652 3 Br pz 203 0.146652 4 Br pz - - Vector 19 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eg - MO Center= 3.3D-16, -7.8D-16, 5.0D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.488053 3 Br pz 353 -0.488053 6 Br pz - 278 -0.438811 5 Br pz 428 0.438811 7 Br pz - 277 -0.163587 5 Br py 427 0.163587 7 Br py - 126 0.133192 3 Br px 127 -0.133192 3 Br py - 351 -0.133192 6 Br px 352 0.133192 6 Br py - - Vector 20 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eg - MO Center= -3.3D-16, -1.1D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.535125 4 Br pz 503 -0.535125 8 Br pz - 278 -0.310207 5 Br pz 428 0.310207 7 Br pz - 128 -0.224918 3 Br pz 353 0.224918 6 Br pz - 201 -0.199492 4 Br px 501 0.199492 8 Br px - 277 -0.115643 5 Br py 427 0.115643 7 Br py - - Vector 21 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=a2u - MO Center= -2.1D-16, 6.1D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379989 3 Br pz 203 0.379989 4 Br pz - 278 0.379989 5 Br pz 353 0.379989 6 Br pz - 428 0.379989 7 Br pz 503 0.379989 8 Br pz - 201 -0.141658 4 Br px 277 0.141658 5 Br py - 427 0.141658 7 Br py 501 -0.141658 8 Br px - - Vector 22 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eu - MO Center= 0.0D+00, 8.5D-16, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.508172 5 Br pz 428 0.508172 7 Br pz - 203 -0.405443 4 Br pz 503 -0.405443 8 Br pz - 277 0.189444 5 Br py 427 0.189444 7 Br py - 201 0.151147 4 Br px 501 0.151147 8 Br px - 128 -0.102728 3 Br pz 353 -0.102728 6 Br pz - - Vector 23 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=eu - MO Center= -2.5D-16, 5.0D-16, 7.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527476 3 Br pz 353 0.527476 6 Br pz - 203 -0.352703 4 Br pz 503 -0.352703 8 Br pz - 278 -0.174772 5 Br pz 428 -0.174772 7 Br pz - 126 0.143951 3 Br px 127 -0.143951 3 Br py - 351 0.143951 6 Br px 352 -0.143951 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.579091D+01 Symmetry=a1g - MO Center= 1.4D-17, 3.9D-16, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379989 3 Br pz 203 0.379989 4 Br pz - 278 0.379989 5 Br pz 353 -0.379989 6 Br pz - 428 -0.379989 7 Br pz 503 -0.379989 8 Br pz - 201 -0.141658 4 Br px 277 0.141658 5 Br py - 427 -0.141658 7 Br py 501 0.141658 8 Br px - - Vector 25 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=a2g - MO Center= 2.8D-16, -2.2D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393429 4 Br py 276 0.393429 5 Br px - 426 -0.393429 7 Br px 502 -0.393429 8 Br py - 126 -0.288010 3 Br px 127 -0.288010 3 Br py - 351 0.288010 6 Br px 352 0.288010 6 Br py - 201 -0.105419 4 Br px 277 -0.105419 5 Br py - - Vector 26 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=a1u - MO Center= 9.7D-17, 1.1D-16, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393429 4 Br py 276 0.393429 5 Br px - 426 0.393429 7 Br px 502 0.393429 8 Br py - 126 -0.288010 3 Br px 127 -0.288010 3 Br py - 351 -0.288010 6 Br px 352 -0.288010 6 Br py - 201 -0.105419 4 Br px 277 -0.105419 5 Br py - - Vector 27 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=eg - MO Center= -1.1D-16, 1.9D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.554999 4 Br py 502 -0.554999 8 Br py - 276 -0.311588 5 Br px 426 0.311588 7 Br px - 126 0.178189 3 Br px 127 0.178189 3 Br py - 351 -0.178189 6 Br px 352 -0.178189 6 Br py - 201 -0.148711 4 Br px 501 0.148711 8 Br px - - Vector 28 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=eg - MO Center= 4.4D-16, -5.0D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.460962 5 Br px 426 -0.460962 7 Br px - 126 0.366263 3 Br px 127 0.366263 3 Br py - 351 -0.366263 6 Br px 352 -0.366263 6 Br py - 277 -0.123515 5 Br py 427 0.123515 7 Br py - 202 0.039362 4 Br py 502 -0.039362 8 Br py - - Vector 29 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=eu - MO Center= 1.1D-16, -1.2D-16, 6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526459 5 Br px 426 0.526459 7 Br px - 202 -0.419147 4 Br py 502 -0.419147 8 Br py - 277 -0.141064 5 Br py 427 -0.141064 7 Br py - 201 0.112310 4 Br px 501 0.112310 8 Br px - 126 0.078558 3 Br px 127 0.078558 3 Br py - - Vector 30 Occ=2.000000D+00 E=-5.579084D+01 Symmetry=eu - MO Center= -8.3D-17, -2.8D-16, 5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399660 3 Br px 127 0.399660 3 Br py - 351 0.399660 6 Br px 352 0.399660 6 Br py - 202 0.365908 4 Br py 502 0.365908 8 Br py - 276 0.180038 5 Br px 426 0.180038 7 Br px - 201 -0.098045 4 Br px 501 -0.098045 8 Br px - - Vector 31 Occ=2.000000D+00 E=-1.018216D+01 Symmetry=a1g - MO Center= -2.4D-20, 5.1D-21, -3.8D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.387109 1 C s 58 0.387109 2 C s - 3 0.258075 1 C s 60 0.258075 2 C s - 4 0.126508 1 C s 61 0.126508 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.018207D+01 Symmetry=a2u - MO Center= 3.4D-21, -6.8D-21, -2.2D-16, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.387124 1 C s 58 -0.387124 2 C s - 3 0.258107 1 C s 60 -0.258107 2 C s - 4 0.126502 1 C s 61 -0.126502 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.500516D+00 Symmetry=eu - MO Center= -2.2D-16, 3.3D-16, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.385884 3 Br s 346 -0.385884 6 Br s - 122 0.308589 3 Br s 347 -0.308589 6 Br s - 119 -0.291611 3 Br s 344 0.291611 6 Br s - 196 -0.258027 4 Br s 496 0.258027 8 Br s - 197 -0.206342 4 Br s 497 0.206342 8 Br s - - Vector 34 Occ=2.000000D+00 E=-8.500516D+00 Symmetry=eu - MO Center= -5.6D-17, 5.6D-17, 1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.371762 5 Br s 421 -0.371762 7 Br s - 196 -0.296609 4 Br s 272 0.297296 5 Br s - 422 -0.297296 7 Br s 496 0.296609 8 Br s - 269 -0.280939 5 Br s 419 0.280939 7 Br s - 197 -0.237197 4 Br s 497 0.237197 8 Br s - - Vector 35 Occ=2.000000D+00 E=-8.500516D+00 Symmetry=eg - MO Center= 2.8D-16, 1.7D-16, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.380776 4 Br s 496 0.380776 8 Br s - 197 0.304778 4 Br s 497 0.304778 8 Br s - 194 -0.287872 4 Br s 494 -0.287872 8 Br s - 121 -0.274652 3 Br s 346 -0.274652 6 Br s - 122 -0.219835 3 Br s 347 -0.219835 6 Br s - - Vector 36 Occ=2.000000D+00 E=-8.500516D+00 Symmetry=eg - MO Center= -2.8D-17, 8.9D-16, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.378412 5 Br s 421 0.378412 7 Br s - 272 0.302886 5 Br s 422 0.302886 7 Br s - 269 -0.286085 5 Br s 419 -0.286085 7 Br s - 121 -0.281112 3 Br s 346 -0.281112 6 Br s - 122 -0.225005 3 Br s 347 -0.225005 6 Br s - - Vector 37 Occ=2.000000D+00 E=-8.500516D+00 Symmetry=a2u - MO Center= -2.8D-16, 5.6D-17, 2.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.277873 3 Br s 196 0.277873 4 Br s - 271 0.277873 5 Br s 346 -0.277873 6 Br s - 421 -0.277873 7 Br s 496 -0.277873 8 Br s - 122 0.222470 3 Br s 197 0.222470 4 Br s - 272 0.222470 5 Br s 347 -0.222470 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.500515D+00 Symmetry=a1g - MO Center= -2.8D-17, -5.6D-17, -5.6D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.277707 3 Br s 196 0.277707 4 Br s - 271 0.277707 5 Br s 346 0.277707 6 Br s - 421 0.277707 7 Br s 496 0.277707 8 Br s - 122 0.222720 3 Br s 197 0.222720 4 Br s - 272 0.222720 5 Br s 347 0.222720 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=a1g - MO Center= -1.1D-16, -1.1D-16, -4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235508 4 Br px 280 -0.235508 5 Br py - 430 0.235508 7 Br py 504 -0.235508 8 Br px - 129 -0.172404 3 Br px 130 0.172404 3 Br py - 354 0.172404 6 Br px 355 -0.172404 6 Br py - 201 -0.148359 4 Br px 277 0.148359 5 Br py - - Vector 40 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=eu - MO Center= -9.2D-10, 2.8D-09, -4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.314959 5 Br py 430 0.314959 7 Br py - 204 0.251289 4 Br px 504 0.251289 8 Br px - 277 -0.198405 5 Br py 427 -0.198405 7 Br py - 283 0.192901 5 Br py 433 0.192901 7 Br py - 201 -0.158297 4 Br px 501 -0.158297 8 Br px - - Vector 41 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=eu - MO Center= -2.2D-10, 5.7D-09, 8.5D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239325 3 Br px 130 -0.239325 3 Br py - 354 0.239325 6 Br px 355 -0.239325 6 Br py - 204 0.218602 4 Br px 504 0.218602 8 Br px - 126 -0.150760 3 Br px 127 0.150760 3 Br py - 351 -0.150760 6 Br px 352 0.150760 6 Br py - - Vector 42 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=a2u - MO Center= 2.6D-16, -5.6D-17, 5.6D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235505 4 Br px 280 -0.235505 5 Br py - 430 -0.235505 7 Br py 504 0.235505 8 Br px - 129 -0.172402 3 Br px 130 0.172402 3 Br py - 354 -0.172402 6 Br px 355 0.172402 6 Br py - 201 -0.148359 4 Br px 277 0.148359 5 Br py - - Vector 43 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=eg - MO Center= -2.5D-10, -3.0D-09, 4.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.331346 5 Br py 430 -0.331346 7 Br py - 277 -0.208728 5 Br py 427 0.208728 7 Br py - 283 0.202942 5 Br py 433 -0.202942 7 Br py - 204 0.194955 4 Br px 504 -0.194955 8 Br px - 281 -0.132441 5 Br pz 431 0.132441 7 Br pz - - Vector 44 Occ=2.000000D+00 E=-6.346883D+00 Symmetry=eg - MO Center= 1.4D-09, -5.5D-09, -8.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.270048 4 Br px 504 -0.270048 8 Br px - 129 0.222437 3 Br px 130 -0.222443 3 Br py - 354 -0.222437 6 Br px 355 0.222443 6 Br py - 201 -0.170114 4 Br px 501 0.170114 8 Br px - 207 0.165402 4 Br px 507 -0.165402 8 Br px - - Vector 45 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=a2u - MO Center= 2.8D-17, -2.8D-16, -4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244075 3 Br pz 206 0.244075 4 Br pz - 281 0.244075 5 Br pz 356 0.244075 6 Br pz - 431 0.244075 7 Br pz 506 0.244075 8 Br pz - 128 -0.153675 3 Br pz 203 -0.153675 4 Br pz - 278 -0.153675 5 Br pz 353 -0.153675 6 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=eu - MO Center= -2.5D-16, -2.2D-16, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.338428 3 Br pz 356 0.338428 6 Br pz - 206 -0.227999 4 Br pz 506 -0.227999 8 Br pz - 128 -0.213085 3 Br pz 353 -0.213085 6 Br pz - 134 0.207244 3 Br pz 359 0.207244 6 Br pz - 203 0.143555 4 Br pz 503 0.143555 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=eu - MO Center= 5.6D-17, -3.5D-16, 1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.327026 5 Br pz 431 0.327026 7 Br pz - 206 -0.259148 4 Br pz 506 -0.259148 8 Br pz - 278 -0.205906 5 Br pz 428 -0.205906 7 Br pz - 284 0.200262 5 Br pz 434 0.200262 7 Br pz - 203 0.163167 4 Br pz 503 0.163167 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=eg - MO Center= -2.4D-16, -1.1D-16, 3.3D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.331572 3 Br pz 356 -0.331572 6 Br pz - 206 -0.248856 4 Br pz 506 0.248856 8 Br pz - 128 -0.208769 3 Br pz 353 0.208769 6 Br pz - 134 0.203052 3 Br pz 359 -0.203052 6 Br pz - 203 0.156687 4 Br pz 503 -0.156687 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=eg - MO Center= 1.7D-16, -4.3D-16, 5.0D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.335110 5 Br pz 431 -0.335110 7 Br pz - 206 -0.239190 4 Br pz 506 0.239190 8 Br pz - 278 -0.210996 5 Br pz 428 0.210996 7 Br pz - 284 0.205219 5 Br pz 434 -0.205219 7 Br pz - 203 0.150602 4 Br pz 503 -0.150602 8 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.332365D+00 Symmetry=a1g - MO Center= 4.2D-17, 8.3D-16, 4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244069 3 Br pz 206 0.244069 4 Br pz - 281 0.244069 5 Br pz 356 -0.244069 6 Br pz - 431 -0.244069 7 Br pz 506 -0.244069 8 Br pz - 128 -0.153675 3 Br pz 203 -0.153675 4 Br pz - 278 -0.153675 5 Br pz 353 0.153675 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=eu - MO Center= 1.1D-16, 1.5D-16, 2.8D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.337968 5 Br px 429 0.337968 7 Br px - 205 -0.269665 4 Br py 505 -0.269665 8 Br py - 276 -0.212794 5 Br px 426 -0.212794 7 Br px - 282 0.206962 5 Br px 432 0.206962 7 Br px - 202 0.169788 4 Br py 502 0.169788 8 Br py - - Vector 52 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=eu - MO Center= 8.4D-10, -4.8D-10, -5.4D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.256817 3 Br px 130 0.256807 3 Br py - 354 0.256817 6 Br px 355 0.256807 6 Br py - 205 0.234554 4 Br py 505 0.234554 8 Br py - 126 -0.161699 3 Br px 127 -0.161692 3 Br py - 351 -0.161699 6 Br px 352 -0.161692 6 Br py - - Vector 53 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=eg - MO Center= -7.2D-10, 1.4D-09, 5.5D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.310930 5 Br px 429 -0.310930 7 Br px - 129 0.225524 3 Br px 130 0.225534 3 Br py - 354 -0.225524 6 Br px 355 -0.225534 6 Br py - 276 -0.195771 5 Br px 426 0.195771 7 Br px - 282 0.190421 5 Br px 432 -0.190421 7 Br px - - Vector 54 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=eg - MO Center= -2.7D-12, -5.6D-12, -6.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.357385 4 Br py 505 -0.357385 8 Br py - 202 -0.225021 4 Br py 502 0.225021 8 Br py - 208 0.218869 4 Br py 508 -0.218869 8 Br py - 279 -0.176225 5 Br px 429 0.176225 7 Br px - 129 0.132629 3 Br px 130 0.132613 3 Br py - - Vector 55 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=a2g - MO Center= -4.2D-10, 2.8D-10, 5.6D-17, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.252722 4 Br py 279 0.252722 5 Br px - 429 -0.252722 7 Br px 505 -0.252722 8 Br py - 129 -0.185005 3 Br px 130 -0.185005 3 Br py - 354 0.185005 6 Br px 355 0.185005 6 Br py - 202 -0.159119 4 Br py 276 -0.159119 5 Br px - - Vector 56 Occ=2.000000D+00 E=-6.332156D+00 Symmetry=a1u - MO Center= 3.0D-10, -1.2D-09, 3.9D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.252717 4 Br py 279 0.252717 5 Br px - 429 0.252717 7 Br px 505 0.252717 8 Br py - 129 -0.185002 3 Br px 130 -0.185002 3 Br py - 354 -0.185002 6 Br px 355 -0.185002 6 Br py - 202 -0.159119 4 Br py 276 -0.159119 5 Br px - - Vector 57 Occ=2.000000D+00 E=-2.512460D+00 Symmetry=a1g - MO Center= -4.4D-09, -1.2D-09, -4.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262494 3 Br d -2 372 0.262494 6 Br d -2 - 226 -0.227327 4 Br d 2 301 0.227327 5 Br d 2 - 451 0.227327 7 Br d 2 526 -0.227327 8 Br d 2 - 225 0.197102 4 Br d 1 298 0.197102 5 Br d -1 - 448 0.197102 7 Br d -1 525 0.197102 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.512456D+00 Symmetry=a2u - MO Center= -4.4D-09, -8.8D-10, 4.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262644 3 Br d -2 372 -0.262644 6 Br d -2 - 226 -0.227457 4 Br d 2 301 0.227457 5 Br d 2 - 451 -0.227456 7 Br d 2 526 0.227456 8 Br d 2 - 225 0.196710 4 Br d 1 298 0.196710 5 Br d -1 - 448 -0.196710 7 Br d -1 525 -0.196710 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.512420D+00 Symmetry=eu - MO Center= -2.7D-08, 1.7D-08, -3.9D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.303794 5 Br d 2 451 -0.303794 7 Br d 2 - 298 0.264650 5 Br d -1 448 -0.264650 7 Br d -1 - 226 0.242620 4 Br d 2 526 -0.242620 8 Br d 2 - 225 -0.211189 4 Br d 1 525 0.211189 8 Br d 1 - 297 -0.174943 5 Br d -2 447 0.174943 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.512420D+00 Symmetry=eu - MO Center= -9.7D-09, -2.5D-08, -2.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.363882 3 Br d -2 372 -0.363882 6 Br d -2 - 226 0.210262 4 Br d 2 526 -0.210262 8 Br d 2 - 148 -0.201124 3 Br d -1 150 -0.201021 3 Br d 1 - 373 0.201124 6 Br d -1 375 0.201021 6 Br d 1 - 225 -0.183588 4 Br d 1 525 0.183588 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.512416D+00 Symmetry=eg - MO Center= 3.4D-08, 2.3D-08, 5.4D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.301468 3 Br d -2 372 0.301468 6 Br d -2 - 226 0.292154 4 Br d 2 526 0.292154 8 Br d 2 - 225 -0.254679 4 Br d 1 525 -0.254679 8 Br d 1 - 222 0.169313 4 Br d -2 522 0.169313 8 Br d -2 - 148 -0.166682 3 Br d -1 150 -0.166285 3 Br d 1 - - Vector 62 Occ=2.000000D+00 E=-2.512416D+00 Symmetry=eg - MO Center= 1.1D-08, -1.2D-08, 1.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.319503 5 Br d 2 451 0.319503 7 Br d 2 - 298 0.278358 5 Br d -1 448 0.278358 7 Br d -1 - 147 -0.215854 3 Br d -2 372 -0.215854 6 Br d -2 - 297 -0.184616 5 Br d -2 447 -0.184616 7 Br d -2 - 299 0.151976 5 Br d 0 449 0.151976 7 Br d 0 - - Vector 63 Occ=2.000000D+00 E=-2.508883D+00 Symmetry=a1g - MO Center= -1.7D-08, -1.4D-08, -2.8D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250344 4 Br d 1 298 0.250344 5 Br d -1 - 448 0.250344 7 Br d -1 525 0.250344 8 Br d 1 - 149 -0.203636 3 Br d 0 224 -0.203636 4 Br d 0 - 299 -0.203636 5 Br d 0 374 -0.203636 6 Br d 0 - 449 -0.203636 7 Br d 0 524 -0.203636 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.508876D+00 Symmetry=a2u - MO Center= -1.6D-12, -6.4D-11, 2.8D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250670 4 Br d 1 298 0.250670 5 Br d -1 - 448 -0.250670 7 Br d -1 525 -0.250670 8 Br d 1 - 149 -0.203482 3 Br d 0 224 -0.203482 4 Br d 0 - 299 -0.203482 5 Br d 0 374 0.203482 6 Br d 0 - 449 0.203482 7 Br d 0 524 0.203482 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.508862D+00 Symmetry=eu - MO Center= 1.2D-08, 1.5D-08, 3.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333524 5 Br d -1 448 -0.333524 7 Br d -1 - 299 -0.272798 5 Br d 0 449 0.272798 7 Br d 0 - 225 -0.265699 4 Br d 1 525 0.265699 8 Br d 1 - 224 0.217651 4 Br d 0 524 -0.217651 8 Br d 0 - 301 -0.138355 5 Br d 2 451 0.138355 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.508862D+00 Symmetry=eu - MO Center= -9.8D-09, -3.2D-08, -3.3D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.283161 3 Br d 0 374 -0.283161 6 Br d 0 - 148 0.253153 3 Br d -1 150 0.254209 3 Br d 1 - 373 -0.253153 6 Br d -1 375 -0.254209 6 Br d 1 - 225 0.232478 4 Br d 1 525 -0.232478 8 Br d 1 - 224 -0.189339 4 Br d 0 524 0.189339 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.508858D+00 Symmetry=eg - MO Center= -5.2D-09, 2.4D-08, 3.9D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.276348 4 Br d 1 525 0.276348 8 Br d 1 - 149 0.268547 3 Br d 0 374 0.268547 6 Br d 0 - 150 0.243530 3 Br d 1 375 0.243530 6 Br d 1 - 148 0.237871 3 Br d -1 373 0.237871 6 Br d -1 - 224 -0.224234 4 Br d 0 524 -0.224234 8 Br d 0 - - Vector 68 Occ=2.000000D+00 E=-2.508858D+00 Symmetry=eg - MO Center= 2.0D-08, 7.0D-09, -9.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.347903 5 Br d -1 448 0.347903 7 Br d -1 - 299 -0.284508 5 Br d 0 449 -0.284508 7 Br d 0 - 225 -0.218924 4 Br d 1 525 -0.218924 8 Br d 1 - 224 0.180630 4 Br d 0 524 0.180630 8 Br d 0 - 301 -0.144607 5 Br d 2 451 -0.144607 7 Br d 2 - - Vector 69 Occ=2.000000D+00 E=-2.508718D+00 Symmetry=eu - MO Center= -9.3D-10, 4.2D-10, -1.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377127 5 Br d -2 447 -0.377127 7 Br d -2 - 222 0.300131 4 Br d -2 522 -0.300131 8 Br d -2 - 301 0.219574 5 Br d 2 451 -0.219574 7 Br d 2 - 226 -0.176986 4 Br d 2 526 0.176986 8 Br d 2 - 300 0.162984 5 Br d 1 450 -0.162984 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.508718D+00 Symmetry=eu - MO Center= -4.3D-10, -7.8D-10, -9.3D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.453106 3 Br d 2 376 -0.453106 6 Br d 2 - 222 -0.264028 4 Br d -2 522 0.264028 8 Br d -2 - 226 0.148172 4 Br d 2 526 -0.148172 8 Br d 2 - 297 0.132532 5 Br d -2 447 -0.132532 7 Br d -2 - 150 0.124427 3 Br d 1 375 -0.124427 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.508716D+00 Symmetry=eg - MO Center= 5.5D-10, 8.7D-10, 1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.431875 3 Br d 2 376 0.431875 6 Br d 2 - 222 -0.311279 4 Br d -2 522 -0.311279 8 Br d -2 - 226 0.170980 4 Br d 2 526 0.170980 8 Br d 2 - 223 -0.128280 4 Br d -1 523 -0.128280 8 Br d -1 - 150 0.123067 3 Br d 1 375 0.123067 6 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.508716D+00 Symmetry=eg - MO Center= 7.0D-10, -5.3D-10, 8.8D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.392481 5 Br d -2 447 0.392481 7 Br d -2 - 222 0.249768 4 Br d -2 522 0.249768 8 Br d -2 - 301 0.228884 5 Br d 2 451 0.228884 7 Br d 2 - 300 0.169863 5 Br d 1 450 0.169863 7 Br d 1 - 151 0.160651 3 Br d 2 376 0.160651 6 Br d 2 - - Vector 73 Occ=2.000000D+00 E=-2.508687D+00 Symmetry=a2g - MO Center= 6.0D-11, 1.5D-11, -4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326423 3 Br d 2 376 0.326423 6 Br d 2 - 222 0.282691 4 Br d -2 297 -0.282691 5 Br d -2 - 447 -0.282691 7 Br d -2 522 0.282691 8 Br d -2 - 226 -0.163212 4 Br d 2 301 -0.163212 5 Br d 2 - 451 -0.163212 7 Br d 2 526 -0.163212 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.508687D+00 Symmetry=a1u - MO Center= 6.4D-11, 2.1D-11, 4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326422 3 Br d 2 376 -0.326422 6 Br d 2 - 222 0.282690 4 Br d -2 297 -0.282690 5 Br d -2 - 447 0.282690 7 Br d -2 522 -0.282690 8 Br d -2 - 226 -0.163211 4 Br d 2 301 -0.163211 5 Br d 2 - 451 0.163211 7 Br d 2 526 0.163211 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.497878D+00 Symmetry=a2u - MO Center= -2.9D-08, -8.6D-09, -2.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263080 3 Br d 0 224 0.263080 4 Br d 0 - 299 0.263080 5 Br d 0 374 -0.263080 6 Br d 0 - 449 -0.263080 7 Br d 0 524 -0.263080 8 Br d 0 - 147 -0.199472 3 Br d -2 372 0.199472 6 Br d -2 - 226 0.172748 4 Br d 2 301 -0.172748 5 Br d 2 - - Vector 76 Occ=2.000000D+00 E=-2.497877D+00 Symmetry=eg - MO Center= 7.4D-11, -1.4D-09, -2.0D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.381293 4 Br d -1 523 0.381293 8 Br d -1 - 300 0.369431 5 Br d 1 450 0.369431 7 Br d 1 - 222 -0.120082 4 Br d -2 522 -0.120082 8 Br d -2 - 225 0.117651 4 Br d 1 525 0.117651 8 Br d 1 - 298 0.115947 5 Br d -1 448 0.115947 7 Br d -1 - - Vector 77 Occ=2.000000D+00 E=-2.497877D+00 Symmetry=eg - MO Center= -1.9D-08, -5.7D-08, -6.1D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.320140 3 Br d -1 150 -0.321303 3 Br d 1 - 373 0.320140 6 Br d -1 375 -0.321303 6 Br d 1 - 300 -0.235928 5 Br d 1 450 -0.235928 7 Br d 1 - 223 0.216233 4 Br d -1 523 0.216233 8 Br d -1 - 151 0.174489 3 Br d 2 376 0.174489 6 Br d 2 - - Vector 78 Occ=2.000000D+00 E=-2.497876D+00 Symmetry=eu - MO Center= 4.2D-08, 2.9D-08, -1.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.413165 5 Br d 1 450 -0.413165 7 Br d 1 - 223 0.326653 4 Br d -1 523 -0.326652 8 Br d -1 - 297 -0.135427 5 Br d -2 447 0.135427 7 Br d -2 - 298 0.120428 5 Br d -1 448 -0.120428 7 Br d -1 - 225 0.107149 4 Br d 1 525 -0.107149 8 Br d 1 - - Vector 79 Occ=2.000000D+00 E=-2.497876D+00 Symmetry=eu - MO Center= -2.7D-08, 4.0D-08, 8.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.319689 3 Br d -1 373 -0.319689 6 Br d -1 - 150 -0.311880 3 Br d 1 375 0.311880 6 Br d 1 - 223 0.294102 4 Br d -1 523 -0.294102 8 Br d -1 - 151 0.171924 3 Br d 2 376 -0.171924 6 Br d 2 - 300 -0.149974 5 Br d 1 450 0.149974 7 Br d 1 - - Vector 80 Occ=2.000000D+00 E=-2.497873D+00 Symmetry=a1g - MO Center= -3.6D-10, -1.1D-10, 2.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263084 3 Br d 0 224 0.263084 4 Br d 0 - 299 0.263084 5 Br d 0 374 0.263084 6 Br d 0 - 449 0.263084 7 Br d 0 524 0.263084 8 Br d 0 - 147 -0.199419 3 Br d -2 372 -0.199419 6 Br d -2 - 226 0.172702 4 Br d 2 301 -0.172702 5 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.497871D+00 Symmetry=eg - MO Center= 1.9D-08, -7.3D-09, -6.1D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.331485 3 Br d 0 374 0.331485 6 Br d 0 - 224 -0.298724 4 Br d 0 524 -0.298724 8 Br d 0 - 147 -0.251247 3 Br d -2 372 -0.251247 6 Br d -2 - 226 -0.186309 4 Br d 2 526 -0.186309 8 Br d 2 - 148 -0.129854 3 Br d -1 222 -0.130136 4 Br d -2 - - Vector 82 Occ=2.000000D+00 E=-2.497871D+00 Symmetry=eg - MO Center= -2.1D-08, 3.1D-08, -2.5D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.363851 5 Br d 0 449 0.363851 7 Br d 0 - 301 -0.240354 5 Br d 2 451 -0.240354 7 Br d 2 - 224 -0.210298 4 Br d 0 524 -0.210298 8 Br d 0 - 298 0.157778 5 Br d -1 448 0.157778 7 Br d -1 - 149 -0.153554 3 Br d 0 374 -0.153554 6 Br d 0 - - Vector 83 Occ=2.000000D+00 E=-2.497870D+00 Symmetry=a1u - MO Center= 1.3D-08, -1.0D-08, -1.1D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315497 4 Br d -1 300 -0.315497 5 Br d 1 - 450 0.315497 7 Br d 1 523 -0.315497 8 Br d -1 - 148 -0.230960 3 Br d -1 150 0.230960 3 Br d 1 - 373 0.230960 6 Br d -1 375 -0.230960 6 Br d 1 - 151 -0.126002 3 Br d 2 376 0.126002 6 Br d 2 - - Vector 84 Occ=2.000000D+00 E=-2.497869D+00 Symmetry=a2g - MO Center= -1.7D-08, -6.7D-09, 1.1D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315521 4 Br d -1 300 -0.315521 5 Br d 1 - 450 -0.315521 7 Br d 1 523 0.315521 8 Br d -1 - 148 -0.230977 3 Br d -1 150 0.230977 3 Br d 1 - 373 -0.230977 6 Br d -1 375 0.230977 6 Br d 1 - 151 -0.126007 3 Br d 2 376 -0.126007 6 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.497868D+00 Symmetry=eu - MO Center= 1.3D-08, -2.5D-08, 3.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.346435 5 Br d 0 449 -0.346435 7 Br d 0 - 224 -0.276409 4 Br d 0 524 0.276409 8 Br d 0 - 301 -0.232465 5 Br d 2 451 0.232465 7 Br d 2 - 226 -0.191647 4 Br d 2 526 0.191647 8 Br d 2 - 298 0.155063 5 Br d -1 448 -0.155063 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.497868D+00 Symmetry=eu - MO Center= 2.8D-08, 1.6D-08, -7.0D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.359599 3 Br d 0 374 -0.359599 6 Br d 0 - 147 -0.272565 3 Br d -2 372 0.272565 6 Br d -2 - 224 -0.240444 4 Br d 0 524 0.240444 8 Br d 0 - 226 -0.146100 4 Br d 2 526 0.146100 8 Br d 2 - 148 -0.123561 3 Br d -1 373 0.123561 6 Br d -1 - - Vector 87 Occ=2.000000D+00 E=-8.675667D-01 Symmetry=a1g - MO Center= -1.0D-17, 5.6D-17, -8.3D-17, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.232991 1 C s 63 0.232991 2 C s - 124 0.168046 3 Br s 199 0.168046 4 Br s - 274 0.168046 5 Br s 349 0.168046 6 Br s - 424 0.168046 7 Br s 499 0.168046 8 Br s - 5 0.140780 1 C s 62 0.140780 2 C s - - Vector 88 Occ=2.000000D+00 E=-7.988277D-01 Symmetry=a2u - MO Center= 9.7D-17, 2.8D-16, 3.3D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.229833 3 Br s 199 0.229833 4 Br s - 274 0.229833 5 Br s 349 -0.229833 6 Br s - 424 -0.229833 7 Br s 499 -0.229833 8 Br s - 6 0.178306 1 C s 63 -0.178306 2 C s - 122 -0.145698 3 Br s 197 -0.145698 4 Br s - - Vector 89 Occ=2.000000D+00 E=-7.490261D-01 Symmetry=eu - MO Center= 1.1D-13, -3.0D-14, 1.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.356334 4 Br s 499 -0.356334 8 Br s - 274 -0.286506 5 Br s 424 0.286506 7 Br s - 197 -0.226565 4 Br s 497 0.226565 8 Br s - 272 0.182167 5 Br s 422 -0.182167 7 Br s - 196 -0.179362 4 Br s 496 0.179362 8 Br s - - Vector 90 Occ=2.000000D+00 E=-7.490261D-01 Symmetry=eu - MO Center= 3.7D-14, -8.5D-14, -1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.371144 3 Br s 349 -0.371144 6 Br s - 274 -0.246044 5 Br s 424 0.246044 7 Br s - 122 -0.235981 3 Br s 347 0.235981 6 Br s - 121 -0.186817 3 Br s 346 0.186817 6 Br s - 123 0.163872 3 Br s 348 -0.163872 6 Br s - - Vector 91 Occ=2.000000D+00 E=-7.315654D-01 Symmetry=eg - MO Center= -6.7D-14, 7.7D-14, -4.7D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.394750 4 Br s 499 0.394750 8 Br s - 197 -0.249479 4 Br s 497 -0.249479 8 Br s - 124 -0.247354 3 Br s 349 -0.247354 6 Br s - 196 -0.197104 4 Br s 496 -0.197104 8 Br s - 198 0.174443 4 Br s 498 0.174443 8 Br s - - Vector 92 Occ=2.000000D+00 E=-7.315654D-01 Symmetry=eg - MO Center= -2.9D-14, -3.9D-15, 3.3D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.370719 5 Br s 424 0.370719 7 Br s - 124 -0.313008 3 Br s 349 -0.313008 6 Br s - 272 -0.234291 5 Br s 422 -0.234291 7 Br s - 122 0.197818 3 Br s 347 0.197818 6 Br s - 271 -0.185105 5 Br s 421 -0.185105 7 Br s - - Vector 93 Occ=2.000000D+00 E=-6.480705D-01 Symmetry=a1g - MO Center= -5.6D-15, 5.2D-15, 3.3D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.220697 1 C s 63 0.220697 2 C s - 124 -0.212944 3 Br s 199 -0.212944 4 Br s - 274 -0.212944 5 Br s 349 -0.212944 6 Br s - 424 -0.212944 7 Br s 499 -0.212944 8 Br s - 122 0.135408 3 Br s 197 0.135408 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.336638D-01 Symmetry=a2u - MO Center= -1.3D-14, 1.8D-14, -2.3D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.294378 1 C s 63 -0.294378 2 C s - 124 -0.169998 3 Br s 199 -0.169998 4 Br s - 274 -0.169998 5 Br s 349 0.169998 6 Br s - 424 0.169998 7 Br s 499 0.169998 8 Br s - 5 0.137701 1 C s 62 -0.137701 2 C s - - Vector 95 Occ=2.000000D+00 E=-4.491268D-01 Symmetry=a1g - MO Center= -1.8D-12, 1.2D-12, 2.1D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.180060 1 C pz 70 -0.180060 2 C pz - 10 0.172173 1 C pz 67 -0.172173 2 C pz - 16 0.124356 1 C pz 73 -0.124356 2 C pz - 216 -0.101112 4 Br px 292 0.101112 5 Br py - 442 -0.101112 7 Br py 516 0.101112 8 Br px - - Vector 96 Occ=2.000000D+00 E=-4.483487D-01 Symmetry=eu - MO Center= 1.6D-14, 2.5D-14, -1.0D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 292 -0.143310 5 Br py 442 -0.143310 7 Br py - 274 0.135542 5 Br s 424 -0.135542 7 Br s - 12 0.126936 1 C py 69 0.126936 2 C py - 289 -0.124824 5 Br py 439 -0.124824 7 Br py - 216 -0.120723 4 Br px 516 -0.120723 8 Br px - - Vector 97 Occ=2.000000D+00 E=-4.483487D-01 Symmetry=eu - MO Center= 1.8D-12, -1.2D-12, -1.4D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.140691 3 Br s 349 -0.140691 6 Br s - 11 0.126936 1 C px 68 0.126936 2 C px - 8 0.119011 1 C px 65 0.119011 2 C px - 142 0.113321 3 Br py 367 0.113321 6 Br py - 139 0.098556 3 Br py 364 0.098556 6 Br py - - Vector 98 Occ=2.000000D+00 E=-3.890762D-01 Symmetry=eg - MO Center= -2.8D-14, -1.4D-14, 1.3D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 292 0.182280 5 Br py 442 -0.182280 7 Br py - 289 0.168616 5 Br py 439 -0.168616 7 Br py - 216 0.155645 4 Br px 516 -0.155645 8 Br px - 213 0.143021 4 Br px 513 -0.143021 8 Br px - 12 -0.112308 1 C py 69 0.112308 2 C py - - Vector 99 Occ=2.000000D+00 E=-3.890762D-01 Symmetry=eg - MO Center= -2.6D-14, 4.6D-14, 1.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.146215 3 Br py 367 -0.146215 6 Br py - 139 0.134561 3 Br py 364 -0.134561 6 Br py - 141 -0.116606 3 Br px 366 0.116606 6 Br px - 291 0.113083 5 Br px 441 -0.113083 7 Br px - 11 0.112308 1 C px 68 -0.112308 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.153959D-01 Symmetry=eg - MO Center= 3.0D-14, 2.3D-15, -6.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.156406 5 Br pz 443 -0.156406 7 Br pz - 142 -0.147624 3 Br py 367 0.147624 6 Br py - 218 -0.142413 4 Br pz 518 0.142413 8 Br pz - 141 -0.139943 3 Br px 366 0.139943 6 Br px - 290 0.129452 5 Br pz 440 -0.129452 7 Br pz - - Vector 101 Occ=2.000000D+00 E=-3.153959D-01 Symmetry=eg - MO Center= 1.7D-15, -2.0D-15, -4.4D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.172523 3 Br pz 368 -0.172523 6 Br pz - 291 -0.170614 5 Br px 441 0.170614 7 Br px - 217 0.152249 4 Br py 517 -0.152249 8 Br py - 140 0.142792 3 Br pz 365 -0.142792 6 Br pz - 288 -0.138792 5 Br px 438 0.138792 7 Br px - - Vector 102 Occ=2.000000D+00 E=-2.993526D-01 Symmetry=a1g - MO Center= 1.6D-13, -8.7D-14, 7.8D-16, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.185093 3 Br pz 218 0.185093 4 Br pz - 293 0.185093 5 Br pz 368 -0.185093 6 Br pz - 443 -0.185093 7 Br pz 518 -0.185093 8 Br pz - 140 0.154505 3 Br pz 215 0.154505 4 Br pz - 290 0.154505 5 Br pz 365 -0.154505 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-2.923287D-01 Symmetry=a2u - MO Center= 6.4D-15, -5.0D-15, 7.3D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.188560 3 Br pz 218 0.188560 4 Br pz - 293 0.188560 5 Br pz 368 0.188560 6 Br pz - 443 0.188560 7 Br pz 518 0.188560 8 Br pz - 140 0.160992 3 Br pz 215 0.160992 4 Br pz - 290 0.160992 5 Br pz 365 0.160992 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-2.910906D-01 Symmetry=eu - MO Center= -3.7D-15, -1.9D-14, 3.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.236678 5 Br pz 443 0.236678 7 Br pz - 290 0.197702 5 Br pz 440 0.197702 7 Br pz - 218 -0.166282 4 Br pz 518 -0.166282 8 Br pz - 215 -0.138899 4 Br pz 515 -0.138899 8 Br pz - 292 0.136603 5 Br py 442 0.136603 7 Br py - - Vector 105 Occ=2.000000D+00 E=-2.910906D-01 Symmetry=eu - MO Center= -1.5D-13, 1.1D-13, 2.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.232649 3 Br pz 368 0.232649 6 Br pz - 140 0.194337 3 Br pz 365 0.194337 6 Br pz - 218 -0.177289 4 Br pz 518 -0.177289 8 Br pz - 215 -0.148094 4 Br pz 515 -0.148094 8 Br pz - 142 -0.107040 3 Br py 367 -0.107040 6 Br py - - Vector 106 Occ=2.000000D+00 E=-2.882673D-01 Symmetry=eu - MO Center= 3.8D-15, 1.1D-14, 2.7D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.195283 3 Br py 367 0.195283 6 Br py - 217 0.180395 4 Br py 517 0.180395 8 Br py - 141 0.172825 3 Br px 366 0.172825 6 Br px - 139 0.166115 3 Br py 364 0.166115 6 Br py - 214 0.153188 4 Br py 514 0.153188 8 Br py - - Vector 107 Occ=2.000000D+00 E=-2.882673D-01 Symmetry=eu - MO Center= -6.4D-15, -1.0D-14, 3.4D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.227599 5 Br px 441 0.227599 7 Br px - 288 0.194173 5 Br px 438 0.194173 7 Br px - 217 -0.181420 4 Br py 517 -0.181420 8 Br py - 214 -0.155003 4 Br py 514 -0.155003 8 Br py - 216 0.115762 4 Br px 516 0.115762 8 Br px - - Vector 108 Occ=2.000000D+00 E=-2.700697D-01 Symmetry=a1u - MO Center= -6.9D-15, 1.5D-14, 0.0D+00, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.203033 4 Br py 291 0.203033 5 Br px - 441 0.203033 7 Br px 517 0.203033 8 Br py - 214 0.170072 4 Br py 288 0.170072 5 Br px - 438 0.170072 7 Br px 514 0.170072 8 Br py - 141 -0.148631 3 Br px 142 -0.148631 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.539778D-01 Symmetry=eg - MO Center= -1.0D-14, 3.2D-15, -2.3D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.226317 5 Br pz 443 -0.226317 7 Br pz - 290 0.191527 5 Br pz 440 -0.191527 7 Br pz - 143 -0.152970 3 Br pz 368 0.152970 6 Br pz - 217 0.144691 4 Br py 517 -0.144691 8 Br py - 142 0.141176 3 Br py 367 -0.141176 6 Br py - - Vector 110 Occ=2.000000D+00 E=-2.539778D-01 Symmetry=eg - MO Center= -9.0D-15, -3.6D-14, -4.6D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.218982 4 Br pz 518 -0.218982 8 Br pz - 215 0.185319 4 Br pz 515 -0.185319 8 Br pz - 143 -0.173012 3 Br pz 368 0.173012 6 Br pz - 140 -0.146415 3 Br pz 365 0.146415 6 Br pz - 291 -0.144970 5 Br px 441 0.144970 7 Br px - - Vector 111 Occ=2.000000D+00 E=-2.499779D-01 Symmetry=a2g - MO Center= -1.4D-14, 2.7D-14, -1.1D-16, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.208863 4 Br py 291 0.208863 5 Br px - 441 -0.208863 7 Br px 517 -0.208863 8 Br py - 214 0.180239 4 Br py 288 0.180239 5 Br px - 438 -0.180239 7 Br px 514 -0.180239 8 Br py - 141 -0.152898 3 Br px 142 -0.152898 3 Br py - - Vector 112 Occ=0.000000D+00 E=-1.128428D-01 Symmetry=a1g - MO Center= 4.4D-15, -3.3D-15, 6.7D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.792821 1 C s 64 0.792821 2 C s - 6 0.306342 1 C s 63 0.306342 2 C s - 125 -0.269563 3 Br s 200 -0.269563 4 Br s - 275 -0.269563 5 Br s 350 -0.269563 6 Br s - 425 -0.269563 7 Br s 500 -0.269563 8 Br s - - Vector 113 Occ=0.000000D+00 E=-1.111560D-01 Symmetry=a2u - MO Center= -8.7D-15, 1.6D-14, 2.1D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.930001 1 C s 64 -0.930001 2 C s - 6 0.379360 1 C s 63 -0.379360 2 C s - 125 -0.255294 3 Br s 200 -0.255294 4 Br s - 275 -0.255294 5 Br s 350 0.255294 6 Br s - 425 0.255294 7 Br s 500 0.255294 8 Br s - - Vector 114 Occ=0.000000D+00 E=-9.558918D-02 Symmetry=eu - MO Center= 3.8D-14, -2.8D-14, 5.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.425960 5 Br s 425 -0.425960 7 Br s - 200 -0.339852 4 Br s 500 0.339852 8 Br s - 15 0.318382 1 C py 72 0.318382 2 C py - 292 0.290602 5 Br py 442 0.290602 7 Br py - 295 0.255859 5 Br py 445 0.255859 7 Br py - - Vector 115 Occ=0.000000D+00 E=-9.558918D-02 Symmetry=eu - MO Center= -6.8D-16, 1.2D-15, -2.2D-16, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.442142 3 Br s 350 -0.442142 6 Br s - 14 0.318382 1 C px 71 0.318382 2 C px - 200 -0.295643 4 Br s 500 0.295643 8 Br s - 17 0.232446 1 C px 74 0.232446 2 C px - 142 -0.222990 3 Br py 367 -0.222990 6 Br py - - Vector 116 Occ=0.000000D+00 E=-3.384663D-02 Symmetry=eg - MO Center= -3.3D-14, -2.3D-13, 1.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.863009 5 Br s 425 0.863009 7 Br s - 18 0.811526 1 C py 75 -0.811526 2 C py - 15 0.592867 1 C py 72 -0.592867 2 C py - 200 -0.474158 4 Br s 500 -0.474158 8 Br s - 295 0.419051 5 Br py 445 -0.419051 7 Br py - - Vector 117 Occ=0.000000D+00 E=-3.384663D-02 Symmetry=eg - MO Center= -2.7D-14, 1.6D-14, 1.2D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.811526 1 C px 74 -0.811526 2 C px - 125 0.772014 3 Br s 350 0.772014 6 Br s - 200 -0.722762 4 Br s 500 -0.722762 8 Br s - 14 0.592867 1 C px 71 -0.592867 2 C px - 145 -0.334449 3 Br py 370 0.334449 6 Br py - - Vector 118 Occ=0.000000D+00 E= 4.807592D-02 Symmetry=a2u - MO Center= 5.6D-15, 9.2D-16, -1.0D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.837156 1 C s 64 -3.837156 2 C s - 19 -2.145244 1 C pz 76 -2.145244 2 C pz - 16 -2.133805 1 C pz 73 -2.133805 2 C pz - 125 0.542031 3 Br s 200 0.542031 4 Br s - 275 0.542031 5 Br s 350 -0.542031 6 Br s - - Vector 119 Occ=0.000000D+00 E= 6.943207D-02 Symmetry=a1g - MO Center= 3.5D-16, -1.4D-15, 7.0D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.976909 1 C pz 76 -1.976909 2 C pz - 7 1.082620 1 C s 64 1.082620 2 C s - 124 -0.512293 3 Br s 199 -0.512293 4 Br s - 274 -0.512293 5 Br s 349 -0.512293 6 Br s - 424 -0.512293 7 Br s 499 -0.512293 8 Br s - - Vector 120 Occ=0.000000D+00 E= 8.475643D-02 Symmetry=eu - MO Center= -2.3D-12, -2.8D-12, 1.2D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.577729 5 Br s 425 -2.577729 7 Br s - 200 -2.287501 4 Br s 500 2.287501 8 Br s - 18 1.250568 1 C py 75 1.250568 2 C py - 295 1.105932 5 Br py 445 1.105932 7 Br py - 15 1.072577 1 C py 72 1.072577 2 C py - - Vector 121 Occ=0.000000D+00 E= 8.475643D-02 Symmetry=eu - MO Center= 3.1D-14, -2.1D-14, -9.7D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.808941 3 Br s 350 -2.808941 6 Br s - 200 -1.655815 4 Br s 500 1.655815 8 Br s - 17 1.250568 1 C px 74 1.250568 2 C px - 275 -1.153126 5 Br s 425 1.153126 7 Br s - 14 1.072577 1 C px 71 1.072577 2 C px - - Vector 122 Occ=0.000000D+00 E= 8.758854D-02 Symmetry=a2u - MO Center= -5.3D-15, 4.2D-15, 1.5D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -1.443941 1 C pz 76 -1.443941 2 C pz - 16 -1.433061 1 C pz 73 -1.433061 2 C pz - 7 1.371186 1 C s 64 -1.371186 2 C s - 125 0.842985 3 Br s 200 0.842985 4 Br s - 275 0.842985 5 Br s 350 -0.842985 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.144495D-01 Symmetry=eg - MO Center= -1.0D-12, -6.6D-13, -7.3D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.405652 1 C px 74 -2.405652 2 C px - 200 -1.872052 4 Br s 500 -1.872052 8 Br s - 18 1.718748 1 C py 75 -1.718748 2 C py - 275 1.543616 5 Br s 425 1.543616 7 Br s - 219 1.091967 4 Br px 519 -1.091967 8 Br px - - Vector 124 Occ=0.000000D+00 E= 1.144495D-01 Symmetry=eg - MO Center= 1.5D-12, 1.7D-12, -7.9D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.405652 1 C py 75 -2.405652 2 C py - 125 -1.972037 3 Br s 350 -1.972037 6 Br s - 17 -1.718748 1 C px 74 1.718748 2 C px - 275 1.270452 5 Br s 425 1.270452 7 Br s - 144 -0.858269 3 Br px 369 0.858269 6 Br px - - Vector 125 Occ=0.000000D+00 E= 1.255693D-01 Symmetry=eg - MO Center= 1.0D-12, 1.1D-13, -4.0D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.787195 1 C px 74 -3.787195 2 C px - 200 -1.153106 4 Br s 500 -1.153106 8 Br s - 125 0.975446 3 Br s 350 0.975446 6 Br s - 294 -0.866508 5 Br px 444 0.866508 7 Br px - 221 -0.484352 4 Br pz 521 0.484352 8 Br pz - - Vector 126 Occ=0.000000D+00 E= 1.255693D-01 Symmetry=eg - MO Center= -1.0D-13, -3.6D-13, -5.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.787195 1 C py 75 -3.787195 2 C py - 275 1.228920 5 Br s 425 1.228920 7 Br s - 220 -0.813245 4 Br py 520 0.813245 8 Br py - 125 -0.768318 3 Br s 350 -0.768318 6 Br s - 296 0.516198 5 Br pz 446 -0.516198 7 Br pz - - Vector 127 Occ=0.000000D+00 E= 1.377735D-01 Symmetry=a1g - MO Center= 1.5D-15, 1.2D-14, -1.5D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.532049 1 C pz 76 -1.532049 2 C pz - 146 -0.748366 3 Br pz 221 -0.748366 4 Br pz - 296 -0.748366 5 Br pz 371 0.748366 6 Br pz - 446 0.748366 7 Br pz 521 0.748366 8 Br pz - 7 -0.519642 1 C s 64 -0.519642 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.478081D-01 Symmetry=eu - MO Center= 3.9D-13, -4.3D-13, 1.8D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.161586 1 C px 74 2.161586 2 C px - 125 1.713368 3 Br s 350 -1.713368 6 Br s - 18 -1.455406 1 C py 75 -1.455406 2 C py - 200 -1.146385 4 Br s 500 1.146385 8 Br s - 294 -0.850532 5 Br px 444 -0.850532 7 Br px - - Vector 129 Occ=0.000000D+00 E= 1.478081D-01 Symmetry=eu - MO Center= -5.3D-13, 7.1D-13, 9.8D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.161586 1 C py 75 2.161586 2 C py - 275 1.651079 5 Br s 425 -1.651079 7 Br s - 17 1.455406 1 C px 74 1.455406 2 C px - 200 -1.316562 4 Br s 500 1.316562 8 Br s - 145 -0.651309 3 Br py 296 -0.649571 5 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.605134D-01 Symmetry=a2u - MO Center= -5.0D-13, 4.1D-14, 3.9D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.405800 1 C s 64 -8.405800 2 C s - 16 -5.717480 1 C pz 73 -5.717480 2 C pz - 32 1.776898 1 C d 0 89 -1.776898 2 C d 0 - 19 -1.510098 1 C pz 76 -1.510098 2 C pz - 6 0.744238 1 C s 63 -0.744238 2 C s - - Vector 131 Occ=0.000000D+00 E= 1.608888D-01 Symmetry=a1g - MO Center= -6.4D-13, 6.1D-13, -3.8D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.032321 1 C s 64 2.032321 2 C s - 125 -0.730614 3 Br s 200 -0.730614 4 Br s - 275 -0.730614 5 Br s 350 -0.730614 6 Br s - 425 -0.730614 7 Br s 500 -0.730614 8 Br s - 219 0.584734 4 Br px 295 -0.584734 5 Br py - - Vector 132 Occ=0.000000D+00 E= 1.713233D-01 Symmetry=eu - MO Center= -5.2D-14, -5.8D-13, 2.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 -0.644078 5 Br px 444 -0.644078 7 Br px - 146 0.591559 3 Br pz 371 0.591559 6 Br pz - 220 0.559100 4 Br py 520 0.559100 8 Br py - 143 -0.529755 3 Br pz 368 -0.529755 6 Br pz - 17 0.511435 1 C px 74 0.511435 2 C px - - Vector 133 Occ=0.000000D+00 E= 1.713233D-01 Symmetry=eu - MO Center= -1.6D-13, 1.5D-14, -6.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.569920 5 Br pz 446 0.569920 7 Br pz - 144 -0.520778 3 Br px 369 -0.520778 6 Br px - 18 0.511435 1 C py 75 0.511435 2 C py - 293 -0.510377 5 Br pz 443 -0.510377 7 Br pz - 295 0.458238 5 Br py 445 0.458238 7 Br py - - Vector 134 Occ=0.000000D+00 E= 1.771298D-01 Symmetry=eg - MO Center= 1.0D-12, 8.2D-13, 1.3D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.707421 1 C py 75 -1.707421 2 C py - 17 0.805157 1 C px 74 -0.805157 2 C px - 15 -0.542755 1 C py 72 0.542755 2 C py - 217 -0.373148 4 Br py 517 0.373148 8 Br py - 141 -0.366648 3 Br px 366 0.366648 6 Br px - - Vector 135 Occ=0.000000D+00 E= 1.771298D-01 Symmetry=eg - MO Center= 4.8D-12, -4.8D-12, -4.7D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.707421 1 C px 74 -1.707421 2 C px - 18 -0.805157 1 C py 75 0.805157 2 C py - 14 -0.542755 1 C px 71 0.542755 2 C px - 291 -0.501093 5 Br px 441 0.501093 7 Br px - 217 0.341791 4 Br py 517 -0.341791 8 Br py - - Vector 136 Occ=0.000000D+00 E= 1.823128D-01 Symmetry=a1u - MO Center= 9.6D-13, 1.7D-12, 3.2D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.757497 4 Br py 294 0.757497 5 Br px - 444 0.757497 7 Br px 520 0.757497 8 Br py - 144 -0.554527 3 Br px 145 -0.554527 3 Br py - 369 -0.554527 6 Br px 370 -0.554527 6 Br py - 217 -0.473972 4 Br py 291 -0.473972 5 Br px - - Vector 137 Occ=0.000000D+00 E= 1.847708D-01 Symmetry=a2u - MO Center= -5.5D-12, 2.2D-12, -1.5D-12, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.597911 1 C s 64 -4.597911 2 C s - 125 -1.627694 3 Br s 200 -1.627694 4 Br s - 275 -1.627694 5 Br s 350 1.627694 6 Br s - 425 1.627694 7 Br s 500 1.627694 8 Br s - 219 1.000435 4 Br px 295 -1.000435 5 Br py - - Vector 138 Occ=0.000000D+00 E= 1.860362D-01 Symmetry=eu - MO Center= -1.5D-12, -2.1D-12, 1.6D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.401667 5 Br s 425 -2.401667 7 Br s - 200 -1.648187 4 Br s 500 1.648187 8 Br s - 18 1.284818 1 C py 75 1.284818 2 C py - 15 0.955894 1 C py 72 0.955894 2 C py - 296 -0.815751 5 Br pz 446 -0.815751 7 Br pz - - Vector 139 Occ=0.000000D+00 E= 1.860362D-01 Symmetry=eu - MO Center= -2.9D-12, 4.8D-13, 6.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.338184 3 Br s 350 -2.338184 6 Br s - 200 -1.821625 4 Br s 500 1.821625 8 Br s - 17 1.284818 1 C px 74 1.284818 2 C px - 14 0.955894 1 C px 71 0.955894 2 C px - 146 -0.794189 3 Br pz 371 -0.794189 6 Br pz - - Vector 140 Occ=0.000000D+00 E= 2.016815D-01 Symmetry=eg - MO Center= 8.0D-13, 3.4D-13, 7.0D-15, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.855769 4 Br s 500 2.855769 8 Br s - 125 -2.246427 3 Br s 350 -2.246427 6 Br s - 14 -2.071602 1 C px 71 2.071602 2 C px - 17 -1.545637 1 C px 74 1.545637 2 C px - 216 -0.958364 4 Br px 516 0.958364 8 Br px - - Vector 141 Occ=0.000000D+00 E= 2.016815D-01 Symmetry=eg - MO Center= 8.7D-13, 2.1D-12, -2.8D-12, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.945754 5 Br s 425 2.945754 7 Br s - 15 2.071602 1 C py 72 -2.071602 2 C py - 125 -2.000583 3 Br s 350 -2.000583 6 Br s - 18 1.545637 1 C py 75 -1.545637 2 C py - 292 0.987065 5 Br py 442 -0.987065 7 Br py - - Vector 142 Occ=0.000000D+00 E= 2.078180D-01 Symmetry=eu - MO Center= -1.7D-12, 9.2D-13, 6.7D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.800473 3 Br s 350 -0.800473 6 Br s - 14 0.747489 1 C px 71 0.747489 2 C px - 200 -0.537318 4 Br s 500 0.537318 8 Br s - 15 -0.500673 1 C py 72 -0.500673 2 C py - 312 -0.331647 5 Br d -2 462 0.331647 7 Br d -2 - - Vector 143 Occ=0.000000D+00 E= 2.078180D-01 Symmetry=eu - MO Center= -3.5D-12, -4.7D-12, 1.3D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.772374 5 Br s 425 -0.772374 7 Br s - 15 0.747489 1 C py 72 0.747489 2 C py - 200 -0.614086 4 Br s 500 0.614086 8 Br s - 14 0.500673 1 C px 71 0.500673 2 C px - 295 0.414928 5 Br py 445 0.414928 7 Br py - - Vector 144 Occ=0.000000D+00 E= 2.082975D-01 Symmetry=a1g - MO Center= 6.3D-12, 3.2D-12, 6.5D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.883312 1 C s 64 5.883312 2 C s - 125 -2.391102 3 Br s 200 -2.391102 4 Br s - 275 -2.391102 5 Br s 350 -2.391102 6 Br s - 425 -2.391102 7 Br s 500 -2.391102 8 Br s - 19 1.668919 1 C pz 76 -1.668919 2 C pz - - Vector 145 Occ=0.000000D+00 E= 2.154055D-01 Symmetry=eg - MO Center= 7.7D-13, 1.1D-13, 2.4D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 221 0.984185 4 Br pz 521 -0.984185 8 Br pz - 219 -0.758630 4 Br px 519 0.758630 8 Br px - 144 -0.677502 3 Br px 369 0.677502 6 Br px - 294 -0.651918 5 Br px 444 0.651918 7 Br px - 218 -0.569888 4 Br pz 518 0.569888 8 Br pz - - Vector 146 Occ=0.000000D+00 E= 2.154055D-01 Symmetry=eg - MO Center= 6.4D-15, 2.9D-13, 9.5D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 146 0.867160 3 Br pz 371 -0.867160 6 Br pz - 296 -0.837498 5 Br pz 446 0.837498 7 Br pz - 295 -0.740115 5 Br py 445 0.740115 7 Br py - 145 -0.714531 3 Br py 370 0.714531 6 Br py - 220 -0.633403 4 Br py 520 0.633403 8 Br py - - Vector 147 Occ=0.000000D+00 E= 2.178941D-01 Symmetry=a2g - MO Center= 2.7D-14, 3.4D-13, -3.9D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.992741 4 Br py 294 0.992741 5 Br px - 444 -0.992741 7 Br px 520 -0.992741 8 Br py - 144 -0.726737 3 Br px 145 -0.726737 3 Br py - 369 0.726737 6 Br px 370 0.726737 6 Br py - 217 -0.484905 4 Br py 291 -0.484905 5 Br px - - Vector 148 Occ=0.000000D+00 E= 2.427875D-01 Symmetry=a2u - MO Center= -1.7D-13, 2.5D-13, -2.2D-14, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.174000 1 C s 64 -5.174000 2 C s - 19 -4.249891 1 C pz 76 -4.249891 2 C pz - 146 0.990182 3 Br pz 221 0.990182 4 Br pz - 296 0.990182 5 Br pz 371 0.990182 6 Br pz - 446 0.990182 7 Br pz 521 0.990182 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.522276D-01 Symmetry=a1u - MO Center= 2.8D-13, -1.1D-13, -2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.362374 4 Br d -1 315 -0.362374 5 Br d 1 - 465 0.362374 7 Br d 1 538 -0.362374 8 Br d -1 - 163 -0.265276 3 Br d -1 165 0.265276 3 Br d 1 - 388 0.265276 6 Br d -1 390 -0.265276 6 Br d 1 - 240 0.097098 4 Br d 1 313 -0.097098 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 2.924357D-01 Symmetry=a1g - MO Center= -4.4D-13, -1.7D-13, 1.3D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.009788 1 C s 64 1.009788 2 C s - 19 0.577320 1 C pz 76 -0.577320 2 C pz - 125 -0.406280 3 Br s 200 -0.406280 4 Br s - 275 -0.406280 5 Br s 350 -0.406280 6 Br s - 425 -0.406280 7 Br s 500 -0.406280 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.215554D-01 Symmetry=eg - MO Center= 2.2D-14, -7.6D-14, 3.3D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.287991 1 C px 74 -2.287991 2 C px - 18 2.122821 1 C py 75 -2.122821 2 C py - 200 -1.561279 4 Br s 500 -1.561279 8 Br s - 275 1.495198 5 Br s 425 1.495198 7 Br s - 216 0.432159 4 Br px 516 -0.432159 8 Br px - - Vector 152 Occ=0.000000D+00 E= 3.215554D-01 Symmetry=eg - MO Center= 4.0D-14, 9.3D-14, 1.1D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -2.287991 1 C py 75 2.287991 2 C py - 17 2.122821 1 C px 74 -2.122821 2 C px - 125 1.764658 3 Br s 350 1.764658 6 Br s - 275 -0.939556 5 Br s 425 -0.939556 7 Br s - 200 -0.825102 4 Br s 500 -0.825102 8 Br s - - Vector 153 Occ=0.000000D+00 E= 3.303382D-01 Symmetry=eu - MO Center= 3.1D-13, -1.0D-13, 1.0D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 162 0.433551 3 Br d -2 387 -0.433551 6 Br d -2 - 125 -0.387300 3 Br s 350 0.387300 6 Br s - 14 -0.319232 1 C px 71 -0.319232 2 C px - 200 0.318373 4 Br s 500 -0.318373 8 Br s - 241 0.312148 4 Br d 2 541 -0.312148 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.303382D-01 Symmetry=eu - MO Center= 7.5D-14, 3.2D-13, -1.3D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.407421 5 Br s 425 -0.407421 7 Br s - 316 -0.394055 5 Br d 2 466 0.394055 7 Br d 2 - 15 0.319232 1 C py 72 0.319232 2 C py - 314 0.267057 5 Br d 0 464 -0.267057 7 Br d 0 - 200 -0.263403 4 Br s 500 0.263403 8 Br s - - Vector 155 Occ=0.000000D+00 E= 3.961597D-01 Symmetry=a2g - MO Center= -9.1D-13, -3.7D-13, 1.0D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.354559 4 Br d -1 315 -0.354559 5 Br d 1 - 465 -0.354559 7 Br d 1 538 0.354559 8 Br d -1 - 163 -0.259555 3 Br d -1 165 0.259555 3 Br d 1 - 388 -0.259555 6 Br d -1 390 0.259555 6 Br d 1 - 166 -0.183387 3 Br d 2 391 -0.183387 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.126413D-01 Symmetry=eg - MO Center= 2.1D-14, -2.9D-15, -1.8D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.088336 4 Br s 500 -2.088336 8 Br s - 125 1.952370 3 Br s 350 1.952370 6 Br s - 199 1.068866 4 Br s 499 1.068866 8 Br s - 14 1.047869 1 C px 71 -1.047869 2 C px - 124 -0.999275 3 Br s 349 -0.999275 6 Br s - - Vector 157 Occ=0.000000D+00 E= 4.126413D-01 Symmetry=eg - MO Center= 1.1D-13, 4.2D-14, 3.3D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.332902 5 Br s 425 2.332902 7 Br s - 125 -1.284202 3 Br s 350 -1.284202 6 Br s - 274 -1.194042 5 Br s 424 -1.194042 7 Br s - 15 1.047869 1 C py 72 -1.047869 2 C py - 200 -1.048701 4 Br s 500 -1.048701 8 Br s - - Vector 158 Occ=0.000000D+00 E= 4.238883D-01 Symmetry=eu - MO Center= 1.4D-13, 1.0D-14, -6.3D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.277694 4 Br s 500 -3.277694 8 Br s - 275 -2.197231 5 Br s 425 2.197231 7 Br s - 14 -1.838285 1 C px 71 -1.838285 2 C px - 199 -1.244105 4 Br s 499 1.244105 8 Br s - 216 -1.155157 4 Br px 516 -1.155157 8 Br px - - Vector 159 Occ=0.000000D+00 E= 4.238883D-01 Symmetry=eu - MO Center= 2.3D-14, -2.5D-14, -3.4D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.160949 3 Br s 350 -3.160949 6 Br s - 275 -2.516184 5 Br s 425 2.516184 7 Br s - 15 -1.838285 1 C py 72 -1.838285 2 C py - 124 -1.199792 3 Br s 349 1.199792 6 Br s - 274 0.955060 5 Br s 424 -0.955060 7 Br s - - Vector 160 Occ=0.000000D+00 E= 4.434575D-01 Symmetry=a2u - MO Center= -5.4D-14, 3.4D-14, 6.8D-15, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.574469 1 C s 64 -9.574469 2 C s - 125 -2.969642 3 Br s 200 -2.969642 4 Br s - 275 -2.969642 5 Br s 350 2.969642 6 Br s - 425 2.969642 7 Br s 500 2.969642 8 Br s - 16 -1.128175 1 C pz 73 -1.128175 2 C pz - - Vector 161 Occ=0.000000D+00 E= 4.444476D-01 Symmetry=eu - MO Center= 5.5D-13, -3.2D-13, -5.2D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.728707 5 Br s 425 -1.728707 7 Br s - 200 -1.379867 4 Br s 500 1.379867 8 Br s - 292 0.858430 5 Br py 442 0.858430 7 Br py - 18 0.770266 1 C py 75 0.770266 2 C py - 216 0.724130 4 Br px 516 0.724130 8 Br px - - Vector 162 Occ=0.000000D+00 E= 4.444476D-01 Symmetry=eu - MO Center= 2.0D-13, 5.9D-13, -4.3D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.794736 3 Br s 350 -1.794736 6 Br s - 200 -1.199473 4 Br s 500 1.199473 8 Br s - 17 0.770266 1 C px 74 0.770266 2 C px - 146 -0.744500 3 Br pz 371 -0.744500 6 Br pz - 14 0.696055 1 C px 71 0.696055 2 C px - - Vector 163 Occ=0.000000D+00 E= 4.752700D-01 Symmetry=a1g - MO Center= 3.2D-13, -8.8D-13, -2.7D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.152048 1 C s 64 5.152048 2 C s - 19 3.426304 1 C pz 76 -3.426304 2 C pz - 125 -1.888734 3 Br s 200 -1.888734 4 Br s - 275 -1.888734 5 Br s 350 -1.888734 6 Br s - 425 -1.888734 7 Br s 500 -1.888734 8 Br s - - Vector 164 Occ=0.000000D+00 E= 4.903470D-01 Symmetry=a1u - MO Center= -8.5D-12, -9.3D-12, -2.3D-12, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.551770 4 Br py 294 0.551770 5 Br px - 444 0.551770 7 Br px 520 0.551770 8 Br py - 166 -0.441635 3 Br d 2 391 0.441635 6 Br d 2 - 144 -0.403924 3 Br px 145 -0.403924 3 Br py - 369 -0.403924 6 Br px 370 -0.403924 6 Br py - - Vector 165 Occ=0.000000D+00 E= 4.927005D-01 Symmetry=eg - MO Center= -2.8D-12, 2.5D-12, -5.2D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.148499 1 C px 74 -2.148499 2 C px - 18 1.373843 1 C py 75 -1.373843 2 C py - 200 -0.829458 4 Br s 500 -0.829458 8 Br s - 221 0.725707 4 Br pz 521 -0.725707 8 Br pz - 144 -0.663652 3 Br px 369 0.663652 6 Br px - - Vector 166 Occ=0.000000D+00 E= 4.927005D-01 Symmetry=eg - MO Center= 9.3D-12, 6.6D-12, -3.0D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.148499 1 C py 75 -2.148499 2 C py - 17 -1.373843 1 C px 74 1.373843 2 C px - 125 -0.849864 3 Br s 350 -0.849864 6 Br s - 220 -0.747644 4 Br py 520 0.747644 8 Br py - 146 0.743561 3 Br pz 371 -0.743561 6 Br pz - - Vector 167 Occ=0.000000D+00 E= 5.060348D-01 Symmetry=a1g - MO Center= 2.0D-12, -8.3D-13, 5.9D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 4.253844 1 C pz 76 -4.253844 2 C pz - 6 1.429771 1 C s 63 1.429771 2 C s - 7 -1.300474 1 C s 64 -1.300474 2 C s - 16 -1.182095 1 C pz 73 1.182095 2 C pz - 146 -0.738855 3 Br pz 221 -0.738855 4 Br pz - - Vector 168 Occ=0.000000D+00 E= 5.112800D-01 Symmetry=a2g - MO Center= -1.4D-12, 3.3D-13, 2.6D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.848751 4 Br py 294 0.848751 5 Br px - 444 -0.848751 7 Br px 520 -0.848751 8 Br py - 144 -0.621329 3 Br px 145 -0.621329 3 Br py - 369 0.621329 6 Br px 370 0.621329 6 Br py - 166 -0.428625 3 Br d 2 391 -0.428625 6 Br d 2 - - Vector 169 Occ=0.000000D+00 E= 5.115551D-01 Symmetry=eg - MO Center= -2.3D-13, -7.1D-13, 1.5D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 7.995394 1 C px 74 -7.995394 2 C px - 18 5.903106 1 C py 75 -5.903106 2 C py - 200 -4.023176 4 Br s 500 -4.023176 8 Br s - 275 3.379753 5 Br s 425 3.379753 7 Br s - 14 -0.868828 1 C px 71 0.868828 2 C px - - Vector 170 Occ=0.000000D+00 E= 5.115551D-01 Symmetry=eg - MO Center= 5.6D-13, 5.7D-13, 3.3D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 7.995394 1 C py 75 -7.995394 2 C py - 17 -5.903106 1 C px 74 5.903106 2 C px - 125 -4.274083 3 Br s 350 -4.274083 6 Br s - 275 2.694262 5 Br s 425 2.694262 7 Br s - 200 1.579821 4 Br s 500 1.579821 8 Br s - - Vector 171 Occ=0.000000D+00 E= 5.289271D-01 Symmetry=eu - MO Center= -1.3D-11, -6.2D-12, 3.0D-12, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.730423 5 Br s 425 -9.730423 7 Br s - 200 -6.841652 4 Br s 500 6.841652 8 Br s - 15 4.474993 1 C py 72 4.474993 2 C py - 18 4.099876 1 C py 75 4.099876 2 C py - 292 3.443021 5 Br py 442 3.443021 7 Br py - - Vector 172 Occ=0.000000D+00 E= 5.289271D-01 Symmetry=eu - MO Center= -2.8D-12, 1.5D-12, -4.4D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.567892 3 Br s 350 -9.567892 6 Br s - 200 -7.285695 4 Br s 500 7.285695 8 Br s - 14 4.474993 1 C px 71 4.474993 2 C px - 17 4.099876 1 C px 74 4.099876 2 C px - 142 -2.527749 3 Br py 367 -2.527749 6 Br py - - Vector 173 Occ=0.000000D+00 E= 5.351309D-01 Symmetry=a2u - MO Center= 5.1D-13, -2.9D-13, 1.7D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 15.145182 1 C s 64 -15.145182 2 C s - 19 -8.172980 1 C pz 76 -8.172980 2 C pz - 16 -6.214765 1 C pz 73 -6.214765 2 C pz - 125 2.407663 3 Br s 200 2.407663 4 Br s - 275 2.407663 5 Br s 350 -2.407663 6 Br s - - Vector 174 Occ=0.000000D+00 E= 5.691792D-01 Symmetry=eg - MO Center= -1.4D-11, 2.7D-12, 5.3D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.764093 4 Br s 500 -5.764093 8 Br s - 125 5.268036 3 Br s 350 5.268036 6 Br s - 17 3.671967 1 C px 74 -3.671967 2 C px - 14 3.611476 1 C px 71 -3.611476 2 C px - 199 2.061547 4 Br s 499 2.061547 8 Br s - - Vector 175 Occ=0.000000D+00 E= 5.691792D-01 Symmetry=eg - MO Center= -4.5D-13, -3.7D-12, -8.5D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.369403 5 Br s 425 6.369403 7 Br s - 18 3.671967 1 C py 75 -3.671967 2 C py - 15 3.611476 1 C py 72 -3.611476 2 C py - 125 -3.614299 3 Br s 350 -3.614299 6 Br s - 200 -2.755103 4 Br s 500 -2.755103 8 Br s - - Vector 176 Occ=0.000000D+00 E= 5.776572D-01 Symmetry=a2u - MO Center= 2.5D-11, 8.1D-12, 6.2D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.737807 1 C pz 73 4.737807 2 C pz - 125 -3.128564 3 Br s 200 -3.128564 4 Br s - 275 -3.128564 5 Br s 350 3.128564 6 Br s - 425 3.128564 7 Br s 500 3.128564 8 Br s - 7 2.824076 1 C s 64 -2.824076 2 C s - - Vector 177 Occ=0.000000D+00 E= 5.936641D-01 Symmetry=a1g - MO Center= 1.1D-12, 1.4D-12, 1.3D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.361015 1 C s 64 10.361015 2 C s - 125 -4.068293 3 Br s 200 -4.068293 4 Br s - 275 -4.068293 5 Br s 350 -4.068293 6 Br s - 425 -4.068293 7 Br s 500 -4.068293 8 Br s - 16 2.130209 1 C pz 73 -2.130209 2 C pz - - Vector 178 Occ=0.000000D+00 E= 5.949737D-01 Symmetry=eu - MO Center= 7.0D-13, -5.5D-13, 4.6D-14, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.945945 1 C py 75 4.945945 2 C py - 275 4.737563 5 Br s 425 -4.737563 7 Br s - 200 -3.761447 4 Br s 500 3.761447 8 Br s - 17 3.304674 1 C px 74 3.304674 2 C px - 274 -1.108497 5 Br s 424 1.108497 7 Br s - - Vector 179 Occ=0.000000D+00 E= 5.949737D-01 Symmetry=eu - MO Center= 5.7D-13, 1.4D-12, -3.3D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.945945 1 C px 74 4.945945 2 C px - 125 4.906906 3 Br s 350 -4.906906 6 Br s - 18 -3.304674 1 C py 75 -3.304674 2 C py - 200 -3.298794 4 Br s 500 3.298794 8 Br s - 275 -1.608112 5 Br s 425 1.608112 7 Br s - - Vector 180 Occ=0.000000D+00 E= 6.089451D-01 Symmetry=a2u - MO Center= 2.3D-12, -2.4D-12, 2.0D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 18.188174 1 C s 64 -18.188174 2 C s - 16 -5.413042 1 C pz 73 -5.413042 2 C pz - 125 -2.565472 3 Br s 200 -2.565472 4 Br s - 275 -2.565472 5 Br s 350 2.565472 6 Br s - 425 2.565472 7 Br s 500 2.565472 8 Br s - - Vector 181 Occ=0.000000D+00 E= 6.726365D-01 Symmetry=eu - MO Center= -3.1D-13, 1.7D-12, 3.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.597836 1 C px 74 0.597836 2 C px - 125 0.572444 3 Br s 350 -0.572444 6 Br s - 124 -0.469681 3 Br s 349 0.469681 6 Br s - 33 0.419461 1 C d 1 90 -0.419461 2 C d 1 - 18 -0.406656 1 C py 75 -0.406656 2 C py - - Vector 182 Occ=0.000000D+00 E= 6.726365D-01 Symmetry=eu - MO Center= 3.4D-13, 1.9D-13, 1.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.597836 1 C py 75 0.597836 2 C py - 275 0.550226 5 Br s 425 -0.550226 7 Br s - 274 -0.451451 5 Br s 424 0.451451 7 Br s - 200 -0.441276 4 Br s 500 0.441276 8 Br s - 31 -0.419461 1 C d -1 88 0.419461 2 C d -1 - - Vector 183 Occ=0.000000D+00 E= 6.854362D-01 Symmetry=eg - MO Center= 3.3D-13, -1.6D-12, 7.0D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.694818 4 Br s 500 3.694818 8 Br s - 125 -2.082370 3 Br s 350 -2.082370 6 Br s - 14 -1.889184 1 C px 71 1.889184 2 C px - 33 1.678161 1 C d 1 90 1.678161 2 C d 1 - 216 -1.646218 4 Br px 516 1.646218 8 Br px - - Vector 184 Occ=0.000000D+00 E= 6.854362D-01 Symmetry=eg - MO Center= 1.0D-12, 4.4D-13, -1.2D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -3.335461 5 Br s 425 -3.335461 7 Br s - 125 3.064151 3 Br s 350 3.064151 6 Br s - 15 -1.889184 1 C py 72 1.889184 2 C py - 31 -1.678161 1 C d -1 88 -1.678161 2 C d -1 - 292 -1.476645 5 Br py 442 1.476645 7 Br py - - Vector 185 Occ=0.000000D+00 E= 7.036483D-01 Symmetry=a2u - MO Center= -4.2D-14, 8.0D-14, -7.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.887624 1 C s 64 -4.887624 2 C s - 16 -3.413355 1 C pz 73 -3.413355 2 C pz - 32 2.120246 1 C d 0 89 -2.120246 2 C d 0 - 6 1.733830 1 C s 63 -1.733830 2 C s - 19 -0.830298 1 C pz 76 -0.830298 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.101689D-01 Symmetry=a1g - MO Center= 2.5D-13, -3.9D-13, -2.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.654389 1 C s 64 4.654389 2 C s - 125 -1.869267 3 Br s 200 -1.869267 4 Br s - 275 -1.869267 5 Br s 350 -1.869267 6 Br s - 425 -1.869267 7 Br s 500 -1.869267 8 Br s - 32 -1.372215 1 C d 0 89 -1.372215 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.520569D-01 Symmetry=eu - MO Center= 2.4D-13, -8.0D-14, 2.0D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.212934 5 Br s 425 -2.212934 7 Br s - 15 1.866561 1 C py 72 1.866561 2 C py - 200 -1.629604 4 Br s 500 1.629604 8 Br s - 292 1.106063 5 Br py 442 1.106063 7 Br py - 14 1.089337 1 C px 71 1.089337 2 C px - - Vector 188 Occ=0.000000D+00 E= 7.520569D-01 Symmetry=eu - MO Center= -4.6D-14, 7.1D-13, -2.1D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.218490 3 Br s 350 -2.218490 6 Br s - 14 1.866561 1 C px 71 1.866561 2 C px - 200 -1.614424 4 Br s 500 1.614424 8 Br s - 15 -1.089337 1 C py 72 -1.089337 2 C py - 17 1.073581 1 C px 74 1.073581 2 C px - - Vector 189 Occ=0.000000D+00 E= 7.850250D-01 Symmetry=eg - MO Center= -2.1D-13, -2.8D-13, 2.3D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.918803 3 Br s 350 2.918803 6 Br s - 200 -2.708755 4 Br s 500 -2.708755 8 Br s - 17 2.629254 1 C px 74 -2.629254 2 C px - 14 2.428536 1 C px 71 -2.428536 2 C px - 216 1.253476 4 Br px 516 -1.253476 8 Br px - - Vector 190 Occ=0.000000D+00 E= 7.850250D-01 Symmetry=eg - MO Center= -1.1D-13, 1.4D-13, -7.4D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.249073 5 Br s 425 3.249073 7 Br s - 18 2.629254 1 C py 75 -2.629254 2 C py - 15 2.428536 1 C py 72 -2.428536 2 C py - 200 -1.806443 4 Br s 500 -1.806443 8 Br s - 292 1.550186 5 Br py 442 -1.550186 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.372916D-01 Symmetry=a2u - MO Center= 2.5D-13, -8.4D-14, 1.1D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.799839 1 C pz 73 9.799839 2 C pz - 7 -8.318980 1 C s 64 8.318980 2 C s - 32 -3.049702 1 C d 0 89 3.049702 2 C d 0 - 6 -2.567326 1 C s 63 2.567326 2 C s - 19 2.283916 1 C pz 76 2.283916 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.468734D-01 Symmetry=a1g - MO Center= 1.8D-13, 9.6D-14, 2.9D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.423700 1 C s 64 2.423700 2 C s - 19 1.354059 1 C pz 76 -1.354059 2 C pz - 16 1.093585 1 C pz 73 -1.093585 2 C pz - 125 -1.055958 3 Br s 200 -1.055958 4 Br s - 275 -1.055958 5 Br s 350 -1.055958 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.556961D-01 Symmetry=a1u - MO Center= -7.8D-13, -8.0D-13, -6.9D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.575170 4 Br py 291 0.575170 5 Br px - 441 0.575170 7 Br px 517 0.575170 8 Br py - 214 -0.506054 4 Br py 288 -0.506054 5 Br px - 438 -0.506054 7 Br px 514 -0.506054 8 Br py - 141 -0.421053 3 Br px 142 -0.421053 3 Br py - - Vector 194 Occ=0.000000D+00 E= 8.705663D-01 Symmetry=eu - MO Center= 1.1D-13, 4.8D-14, 2.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.739186 4 Br s 500 -1.739186 8 Br s - 14 -1.507303 1 C px 71 -1.507303 2 C px - 125 -1.172301 3 Br s 350 1.172301 6 Br s - 34 -0.999821 1 C d 2 91 0.999821 2 C d 2 - 30 -0.880338 1 C d -2 87 0.880338 2 C d -2 - - Vector 195 Occ=0.000000D+00 E= 8.705663D-01 Symmetry=eu - MO Center= -1.8D-12, -4.6D-14, -3.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.680948 5 Br s 425 -1.680948 7 Br s - 15 1.507303 1 C py 72 1.507303 2 C py - 125 -1.331411 3 Br s 350 1.331411 6 Br s - 30 -0.999821 1 C d -2 87 0.999821 2 C d -2 - 34 0.880338 1 C d 2 91 -0.880338 2 C d 2 - - Vector 196 Occ=0.000000D+00 E= 8.727341D-01 Symmetry=eg - MO Center= 1.8D-12, 3.5D-13, 2.9D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.511995 1 C px 74 -1.511995 2 C px - 18 -1.099963 1 C py 75 1.099963 2 C py - 291 0.765724 5 Br px 441 -0.765724 7 Br px - 288 -0.715548 5 Br px 438 0.715548 7 Br px - 217 -0.660775 4 Br py 517 0.660775 8 Br py - - Vector 197 Occ=0.000000D+00 E= 8.727341D-01 Symmetry=eg - MO Center= 3.2D-13, -5.7D-14, 3.9D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.511995 1 C py 75 -1.511995 2 C py - 17 1.099963 1 C px 74 -1.099963 2 C px - 141 0.603480 3 Br px 366 -0.603480 6 Br px - 138 -0.562024 3 Br px 363 0.562024 6 Br px - 142 0.544397 3 Br py 367 -0.544397 6 Br py - - Vector 198 Occ=0.000000D+00 E= 8.955002D-01 Symmetry=eu - MO Center= -3.0D-13, 3.2D-13, 1.4D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.628011 3 Br pz 368 0.628011 6 Br pz - 125 0.598883 3 Br s 350 -0.598883 6 Br s - 140 -0.591655 3 Br pz 365 -0.591655 6 Br pz - 291 -0.466951 5 Br px 441 -0.466951 7 Br px - 218 -0.419732 4 Br pz 518 -0.419732 8 Br pz - - Vector 199 Occ=0.000000D+00 E= 8.955002D-01 Symmetry=eu - MO Center= -4.1D-14, 8.3D-14, -1.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.604914 5 Br pz 443 0.604914 7 Br pz - 275 0.576858 5 Br s 425 -0.576858 7 Br s - 290 -0.569896 5 Br pz 440 -0.569896 7 Br pz - 218 -0.482832 4 Br pz 518 -0.482832 8 Br pz - 200 -0.460438 4 Br s 500 0.460438 8 Br s - - Vector 200 Occ=0.000000D+00 E= 9.194523D-01 Symmetry=a2u - MO Center= -2.5D-13, -2.9D-13, -4.5D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.624836 1 C pz 73 17.624836 2 C pz - 7 -14.860957 1 C s 64 14.860957 2 C s - 32 -5.429931 1 C d 0 89 5.429931 2 C d 0 - 6 -5.185929 1 C s 63 5.185929 2 C s - 216 2.327893 4 Br px 292 -2.327893 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.214447D-01 Symmetry=a1g - MO Center= 9.3D-13, 1.1D-13, 8.5D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.715297 1 C s 64 2.715297 2 C s - 16 1.450136 1 C pz 73 -1.450136 2 C pz - 6 1.333056 1 C s 63 1.333056 2 C s - 125 -1.174640 3 Br s 200 -1.174640 4 Br s - 275 -1.174640 5 Br s 350 -1.174640 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.267333D-01 Symmetry=eg - MO Center= -8.4D-15, -2.4D-13, -5.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.282491 1 C px 71 -5.282491 2 C px - 17 -3.888457 1 C px 74 3.888457 2 C px - 15 -2.719515 1 C py 72 2.719515 2 C py - 18 2.001843 1 C py 75 -2.001843 2 C py - 30 1.599818 1 C d -2 87 1.599818 2 C d -2 - - Vector 203 Occ=0.000000D+00 E= 9.267333D-01 Symmetry=eg - MO Center= -6.7D-13, -3.0D-13, 7.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.282491 1 C py 72 -5.282491 2 C py - 18 -3.888457 1 C py 75 3.888457 2 C py - 14 2.719515 1 C px 71 -2.719515 2 C px - 17 -2.001843 1 C px 74 2.001843 2 C px - 34 1.599818 1 C d 2 91 1.599818 2 C d 2 - - Vector 204 Occ=0.000000D+00 E= 9.668583D-01 Symmetry=eg - MO Center= -5.4D-13, -6.1D-13, 7.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.126397 1 C px 74 -1.126397 2 C px - 18 -1.102886 1 C py 75 1.102886 2 C py - 14 -0.877015 1 C px 71 0.877015 2 C px - 15 0.858709 1 C py 72 -0.858709 2 C py - 291 -0.625672 5 Br px 441 0.625672 7 Br px - - Vector 205 Occ=0.000000D+00 E= 9.668583D-01 Symmetry=eg - MO Center= -1.0D-12, 5.2D-13, -2.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.126397 1 C py 75 -1.126397 2 C py - 17 1.102886 1 C px 74 -1.102886 2 C px - 15 -0.877015 1 C py 72 0.877015 2 C py - 14 -0.858709 1 C px 71 0.858709 2 C px - 142 -0.597332 3 Br py 367 0.597332 6 Br py - - Vector 206 Occ=0.000000D+00 E= 9.835062D-01 Symmetry=a1u - MO Center= 4.9D-13, -4.1D-13, -1.6D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.492002 4 Br py 291 0.492002 5 Br px - 441 0.492002 7 Br px 517 0.492002 8 Br py - 214 -0.414093 4 Br py 288 -0.414093 5 Br px - 438 -0.414093 7 Br px 514 -0.414093 8 Br py - 141 -0.360171 3 Br px 142 -0.360171 3 Br py - - Vector 207 Occ=0.000000D+00 E= 9.995100D-01 Symmetry=a2g - MO Center= -1.8D-13, -1.7D-13, 1.1D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.609688 4 Br py 291 0.609688 5 Br px - 441 -0.609688 7 Br px 517 -0.609688 8 Br py - 214 -0.526924 4 Br py 288 -0.526924 5 Br px - 438 0.526924 7 Br px 514 0.526924 8 Br py - 141 -0.446323 3 Br px 142 -0.446323 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.004509D+00 Symmetry=eu - MO Center= 1.7D-13, -1.3D-13, 2.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.525883 1 C py 72 1.525883 2 C py - 292 1.345348 5 Br py 442 1.345348 7 Br py - 275 1.245262 5 Br s 425 -1.245262 7 Br s - 216 1.093805 4 Br px 516 1.093805 8 Br px - 14 1.026406 1 C px 71 1.026406 2 C px - - Vector 209 Occ=0.000000D+00 E= 1.004509D+00 Symmetry=eu - MO Center= -3.1D-13, 5.3D-13, 7.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.525883 1 C px 71 1.525883 2 C px - 125 1.291934 3 Br s 350 -1.291934 6 Br s - 142 -1.036867 3 Br py 367 -1.036867 6 Br py - 15 -1.026406 1 C py 72 -1.026406 2 C py - 141 0.979971 3 Br px 366 0.979971 6 Br px - - Vector 210 Occ=0.000000D+00 E= 1.022376D+00 Symmetry=eg - MO Center= 2.0D-13, -1.6D-13, -4.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.015643 1 C px 15 -2.011481 1 C py - 71 -2.015643 2 C px 72 2.011481 2 C py - 125 1.511560 3 Br s 350 1.511560 6 Br s - 141 1.166586 3 Br px 142 -1.166298 3 Br py - 366 -1.166586 6 Br px 367 1.166298 6 Br py - - Vector 211 Occ=0.000000D+00 E= 1.022376D+00 Symmetry=eg - MO Center= -3.7D-13, -4.5D-13, -1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.011481 1 C px 15 2.015643 1 C py - 71 -2.011481 2 C px 72 -2.015643 2 C py - 216 1.353471 4 Br px 292 1.355209 5 Br py - 442 -1.355209 7 Br py 516 -1.353471 8 Br px - 200 -1.308268 4 Br s 275 1.309830 5 Br s - - Vector 212 Occ=0.000000D+00 E= 1.028819D+00 Symmetry=a1u - MO Center= -2.5D-13, 2.0D-13, -8.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.388363 4 Br py 291 -0.388363 5 Br px - 441 -0.388363 7 Br px 517 -0.388363 8 Br py - 214 0.361979 4 Br py 288 0.361979 5 Br px - 438 0.361979 7 Br px 514 0.361979 8 Br py - 141 0.284302 3 Br px 142 0.284302 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.033583D+00 Symmetry=eu - MO Center= -2.4D-12, -4.6D-13, -4.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.217158 1 C px 71 2.217158 2 C px - 125 2.055332 3 Br s 350 -2.055332 6 Br s - 200 -1.522689 4 Br s 500 1.522689 8 Br s - 15 -1.252281 1 C py 72 -1.252281 2 C py - 30 1.017112 1 C d -2 87 -1.017112 2 C d -2 - - Vector 214 Occ=0.000000D+00 E= 1.033583D+00 Symmetry=eu - MO Center= 1.3D-13, -1.1D-13, -9.6D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.217158 1 C py 72 2.217158 2 C py - 275 2.065771 5 Br s 425 -2.065771 7 Br s - 200 -1.494168 4 Br s 500 1.494168 8 Br s - 292 1.341224 5 Br py 442 1.341224 7 Br py - 14 1.252281 1 C px 71 1.252281 2 C px - - Vector 215 Occ=0.000000D+00 E= 1.047361D+00 Symmetry=a1g - MO Center= 8.8D-13, -5.6D-13, 1.8D-14, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.450995 1 C s 64 2.450995 2 C s - 19 -1.693324 1 C pz 76 1.693324 2 C pz - 143 1.322183 3 Br pz 218 1.322183 4 Br pz - 293 1.322183 5 Br pz 368 -1.322183 6 Br pz - 443 -1.322183 7 Br pz 518 -1.322183 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.054782D+00 Symmetry=a2g - MO Center= 2.7D-13, 2.0D-13, 1.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.376985 3 Br f 2 404 -0.376985 6 Br f 2 - 250 0.326478 4 Br f -2 325 -0.326478 5 Br f -2 - 475 0.326478 7 Br f -2 550 -0.326478 8 Br f -2 - 251 -0.191035 4 Br f -1 328 0.191035 5 Br f 1 - 478 -0.191035 7 Br f 1 551 0.191035 8 Br f -1 - - Vector 217 Occ=0.000000D+00 E= 1.066874D+00 Symmetry=eg - MO Center= 5.9D-13, 9.6D-13, 3.6D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.657797 1 C px 71 -3.657797 2 C px - 200 -2.272560 4 Br s 500 -2.272560 8 Br s - 216 2.013266 4 Br px 516 -2.013266 8 Br px - 218 1.527351 4 Br pz 518 -1.527351 8 Br pz - 125 1.202794 3 Br s 350 1.202794 6 Br s - - Vector 218 Occ=0.000000D+00 E= 1.066874D+00 Symmetry=eg - MO Center= 3.6D-13, 1.8D-13, 7.3D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.657797 1 C py 72 -3.657797 2 C py - 275 2.006497 5 Br s 425 2.006497 7 Br s - 125 -1.929692 3 Br s 350 -1.929692 6 Br s - 292 1.827593 5 Br py 442 -1.827593 7 Br py - 142 1.413162 3 Br py 367 -1.413162 6 Br py - - Vector 219 Occ=0.000000D+00 E= 1.096404D+00 Symmetry=eu - MO Center= 1.8D-12, -9.6D-13, 1.2D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.152054 3 Br s 350 -4.152054 6 Br s - 200 -3.528235 4 Br s 500 3.528235 8 Br s - 14 2.736781 1 C px 71 2.736781 2 C px - 17 2.275397 1 C px 74 2.275397 2 C px - 142 -1.813936 3 Br py 367 -1.813936 6 Br py - - Vector 220 Occ=0.000000D+00 E= 1.096404D+00 Symmetry=eu - MO Center= -4.7D-14, -6.0D-14, -1.2D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.434217 5 Br s 425 -4.434217 7 Br s - 200 -2.757352 4 Br s 500 2.757352 8 Br s - 15 2.736781 1 C py 72 2.736781 2 C py - 18 2.275397 1 C py 75 2.275397 2 C py - 292 2.157435 5 Br py 442 2.157435 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.099301D+00 Symmetry=a2u - MO Center= 2.1D-14, 1.6D-13, -1.2D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.512327 1 C pz 73 8.512327 2 C pz - 7 -3.024152 1 C s 64 3.024152 2 C s - 32 -2.840856 1 C d 0 89 2.840856 2 C d 0 - 6 -2.625030 1 C s 63 2.625030 2 C s - 125 -1.272925 3 Br s 200 -1.272925 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.117872D+00 Symmetry=a2g - MO Center= -1.3D-12, -4.3D-13, -3.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.399646 4 Br py 291 0.399646 5 Br px - 441 -0.399646 7 Br px 517 -0.399646 8 Br py - 214 -0.334860 4 Br py 288 -0.334860 5 Br px - 438 0.334860 7 Br px 514 0.334860 8 Br py - 141 -0.292561 3 Br px 142 -0.292561 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.129078D+00 Symmetry=eg - MO Center= 1.1D-13, 4.3D-13, -1.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.094170 1 C px 74 -3.094170 2 C px - 200 -1.980845 4 Br s 500 -1.980845 8 Br s - 125 1.793404 3 Br s 350 1.793404 6 Br s - 291 -0.961427 5 Br px 441 0.961427 7 Br px - 142 -0.857582 3 Br py 367 0.857582 6 Br py - - Vector 224 Occ=0.000000D+00 E= 1.129078D+00 Symmetry=eg - MO Center= -1.2D-13, -3.7D-15, -2.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.094170 1 C py 75 -3.094170 2 C py - 275 2.179064 5 Br s 425 2.179064 7 Br s - 125 -1.251860 3 Br s 350 -1.251860 6 Br s - 200 -0.927203 4 Br s 500 -0.927203 8 Br s - 141 -0.900903 3 Br px 366 0.900903 6 Br px - - Vector 225 Occ=0.000000D+00 E= 1.134849D+00 Symmetry=eu - MO Center= 6.8D-13, 9.6D-13, 1.3D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.976190 1 C px 71 1.976190 2 C px - 15 -1.327683 1 C py 72 -1.327683 2 C py - 142 -1.184397 3 Br py 367 -1.184397 6 Br py - 141 1.157195 3 Br px 366 1.157195 6 Br px - 216 1.052064 4 Br px 516 1.052064 8 Br px - - Vector 226 Occ=0.000000D+00 E= 1.134849D+00 Symmetry=eu - MO Center= 7.0D-13, -4.6D-13, 6.6D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.976190 1 C py 72 1.976190 2 C py - 292 1.550400 5 Br py 442 1.550400 7 Br py - 14 1.327683 1 C px 71 1.327683 2 C px - 216 1.245094 4 Br px 516 1.245094 8 Br px - 18 -1.014098 1 C py 75 -1.014098 2 C py - - Vector 227 Occ=0.000000D+00 E= 1.158401D+00 Symmetry=eu - MO Center= -1.2D-11, -2.7D-11, 7.3D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.745250 1 C py 72 2.745250 2 C py - 275 2.468637 5 Br s 425 -2.468637 7 Br s - 200 -1.936695 4 Br s 500 1.936695 8 Br s - 292 1.844119 5 Br py 442 1.844119 7 Br py - 14 1.795564 1 C px 71 1.795564 2 C px - - Vector 228 Occ=0.000000D+00 E= 1.158401D+00 Symmetry=eu - MO Center= 1.7D-13, -3.4D-14, 3.8D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.745250 1 C px 71 2.745250 2 C px - 125 2.543420 3 Br s 350 -2.543420 6 Br s - 15 -1.795564 1 C py 72 -1.795564 2 C py - 200 -1.732385 4 Br s 500 1.732385 8 Br s - 141 1.498698 3 Br px 366 1.498698 6 Br px - - Vector 229 Occ=0.000000D+00 E= 1.159107D+00 Symmetry=eg - MO Center= 3.0D-12, -6.8D-13, 6.9D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.145784 1 C px 71 -3.145784 2 C px - 200 -2.680224 4 Br s 500 -2.680224 8 Br s - 216 2.171813 4 Br px 516 -2.171813 8 Br px - 125 1.726202 3 Br s 350 1.726202 6 Br s - 17 1.654927 1 C px 74 -1.654927 2 C px - - Vector 230 Occ=0.000000D+00 E= 1.159107D+00 Symmetry=eg - MO Center= 9.1D-12, 2.8D-11, -8.1D-11, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.145784 1 C py 72 -3.145784 2 C py - 275 2.544051 5 Br s 425 2.544051 7 Br s - 125 -2.098233 3 Br s 350 -2.098233 6 Br s - 292 2.070285 5 Br py 442 -2.070285 7 Br py - 18 1.654927 1 C py 75 -1.654927 2 C py - - Vector 231 Occ=0.000000D+00 E= 1.193512D+00 Symmetry=a1g - MO Center= -6.3D-13, 6.0D-13, -9.4D-14, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.506043 1 C s 64 10.506043 2 C s - 125 -4.278238 3 Br s 200 -4.278238 4 Br s - 275 -4.278238 5 Br s 350 -4.278238 6 Br s - 425 -4.278238 7 Br s 500 -4.278238 8 Br s - 216 3.263797 4 Br px 292 -3.263797 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.202300D+00 Symmetry=a2u - MO Center= 9.1D-13, -1.4D-12, -9.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.918105 1 C pz 73 7.918105 2 C pz - 32 -2.662001 1 C d 0 89 2.662001 2 C d 0 - 6 -2.312318 1 C s 63 2.312318 2 C s - 19 -1.658367 1 C pz 76 -1.658367 2 C pz - 216 1.462914 4 Br px 292 -1.462914 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.203937D+00 Symmetry=a2g - MO Center= -2.1D-13, 3.4D-13, -8.0D-12, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.982281 4 Br py 291 0.982281 5 Br px - 441 -0.982281 7 Br px 517 -0.982281 8 Br py - 214 -0.795221 4 Br py 288 -0.795221 5 Br px - 438 0.795221 7 Br px 514 0.795221 8 Br py - 141 -0.719079 3 Br px 142 -0.719079 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.205699D+00 Symmetry=a1u - MO Center= -3.2D-11, 1.7D-11, 8.1D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.861043 4 Br py 291 0.861043 5 Br px - 441 0.861043 7 Br px 517 0.861043 8 Br py - 214 -0.707389 4 Br py 288 -0.707389 5 Br px - 438 -0.707389 7 Br px 514 -0.707389 8 Br py - 141 -0.630327 3 Br px 142 -0.630327 3 Br py - - Vector 235 Occ=0.000000D+00 E= 1.215058D+00 Symmetry=eg - MO Center= -4.5D-11, -7.0D-11, -2.3D-10, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.813430 1 C px 71 -4.813430 2 C px - 125 4.090310 3 Br s 350 4.090310 6 Br s - 200 -3.203623 4 Br s 500 -3.203623 8 Br s - 15 -2.440970 1 C py 72 2.440970 2 C py - 142 -2.125985 3 Br py 367 2.125985 6 Br py - - Vector 236 Occ=0.000000D+00 E= 1.215058D+00 Symmetry=eg - MO Center= 3.3D-11, -1.6D-11, 9.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.813430 1 C py 72 -4.813430 2 C py - 275 4.211155 5 Br s 425 4.211155 7 Br s - 200 -2.873471 4 Br s 500 -2.873471 8 Br s - 292 2.816244 5 Br py 442 -2.816244 7 Br py - 14 2.440970 1 C px 71 -2.440970 2 C px - - Vector 237 Occ=0.000000D+00 E= 1.218142D+00 Symmetry=eu - MO Center= -1.4D-11, 5.6D-11, 2.0D-10, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.274619 1 C px 71 7.274619 2 C px - 125 4.876024 3 Br s 350 -4.876024 6 Br s - 15 -4.783635 1 C py 72 -4.783635 2 C py - 30 3.371717 1 C d -2 87 -3.371717 2 C d -2 - 141 3.300973 3 Br px 200 -3.310346 4 Br s - - Vector 238 Occ=0.000000D+00 E= 1.218142D+00 Symmetry=eu - MO Center= 5.8D-11, 1.6D-11, 2.4D-11, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.274619 1 C py 72 7.274619 2 C py - 14 4.783635 1 C px 71 4.783635 2 C px - 275 4.726403 5 Br s 425 -4.726403 7 Br s - 292 4.330216 5 Br py 442 4.330216 7 Br py - 200 -3.719118 4 Br s 500 3.719118 8 Br s - - Vector 239 Occ=0.000000D+00 E= 1.234914D+00 Symmetry=a1g - MO Center= -9.6D-13, -3.3D-13, -7.0D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.165388 1 C s 63 1.165388 2 C s - 7 -0.809823 1 C s 64 -0.809823 2 C s - 13 0.386290 1 C pz 70 -0.386290 2 C pz - 216 0.357104 4 Br px 292 -0.357104 5 Br py - 442 0.357104 7 Br py 516 -0.357104 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.275746D+00 Symmetry=eg - MO Center= -2.9D-13, -2.6D-13, 2.4D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.237319 3 Br s 350 4.237319 6 Br s - 15 -2.845221 1 C py 72 2.845221 2 C py - 275 -2.500249 5 Br s 425 -2.500249 7 Br s - 18 -2.444739 1 C py 75 2.444739 2 C py - 141 2.386968 3 Br px 366 -2.386968 6 Br px - - Vector 241 Occ=0.000000D+00 E= 1.275746D+00 Symmetry=eg - MO Center= -1.8D-12, -1.6D-12, 3.8D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.889937 4 Br s 500 3.889937 8 Br s - 275 -3.449316 5 Br s 425 -3.449316 7 Br s - 216 -3.003481 4 Br px 516 3.003481 8 Br px - 14 -2.845221 1 C px 71 2.845221 2 C px - 292 -2.706048 5 Br py 442 2.706048 7 Br py - - Vector 242 Occ=0.000000D+00 E= 1.278899D+00 Symmetry=a2u - MO Center= 1.7D-12, 1.4D-12, 1.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.073457 1 C s 64 -5.073457 2 C s - 16 -1.433690 1 C pz 73 -1.433690 2 C pz - 6 -0.827097 1 C s 63 0.827097 2 C s - 32 0.490614 1 C d 0 89 -0.490614 2 C d 0 - 19 -0.429122 1 C pz 76 -0.429122 2 C pz - - Vector 243 Occ=0.000000D+00 E= 1.320301D+00 Symmetry=eu - MO Center= 3.5D-13, -2.6D-13, -1.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.292452 4 Br s 500 1.292452 8 Br s - 125 1.273808 3 Br s 350 -1.273808 6 Br s - 17 1.258471 1 C px 74 1.258471 2 C px - 218 1.116768 4 Br pz 518 1.116768 8 Br pz - 143 -1.100658 3 Br pz 368 -1.100658 6 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.320301D+00 Symmetry=eu - MO Center= -1.2D-13, -4.7D-13, -3.9D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.481631 5 Br s 425 -1.481631 7 Br s - 293 -1.280231 5 Br pz 443 -1.280231 7 Br pz - 18 1.258471 1 C py 75 1.258471 2 C py - 290 0.786491 5 Br pz 440 0.786491 7 Br pz - 125 -0.756962 3 Br s 350 0.756962 6 Br s - - Vector 245 Occ=0.000000D+00 E= 1.349797D+00 Symmetry=a1g - MO Center= -6.4D-13, 4.1D-13, -3.2D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.314856 1 C s 64 6.314856 2 C s - 6 2.849506 1 C s 63 2.849506 2 C s - 16 2.792251 1 C pz 73 -2.792251 2 C pz - 125 -2.768702 3 Br s 200 -2.768702 4 Br s - 275 -2.768702 5 Br s 350 -2.768702 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.392611D+00 Symmetry=eg - MO Center= -3.7D-12, -2.5D-12, -1.6D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.095751 1 C px 71 -4.095751 2 C px - 17 -3.541167 1 C px 74 3.541167 2 C px - 33 2.126536 1 C d 1 90 2.126536 2 C d 1 - 15 -1.684089 1 C py 72 1.684089 2 C py - 18 1.456056 1 C py 75 -1.456056 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.392611D+00 Symmetry=eg - MO Center= -2.3D-12, 1.9D-12, -3.6D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.095751 1 C py 72 -4.095751 2 C py - 18 -3.541167 1 C py 75 3.541167 2 C py - 31 -2.126536 1 C d -1 88 -2.126536 2 C d -1 - 14 1.684089 1 C px 71 -1.684089 2 C px - 17 -1.456056 1 C px 74 1.456056 2 C px - - Vector 248 Occ=0.000000D+00 E= 1.394396D+00 Symmetry=eu - MO Center= 4.8D-12, -2.8D-12, 5.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.287701 1 C d 2 91 -1.287701 2 C d 2 - 166 0.727792 3 Br d 2 391 -0.727792 6 Br d 2 - 18 -0.591717 1 C py 75 -0.591717 2 C py - 237 -0.479725 4 Br d -2 537 0.479725 8 Br d -2 - 161 -0.466590 3 Br d 2 386 0.466590 6 Br d 2 - - Vector 249 Occ=0.000000D+00 E= 1.394396D+00 Symmetry=eu - MO Center= 4.8D-13, 1.7D-12, 1.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.287701 1 C d -2 87 -1.287701 2 C d -2 - 17 -0.591717 1 C px 74 -0.591717 2 C px - 312 0.580453 5 Br d -2 462 -0.580453 7 Br d -2 - 291 0.539795 5 Br px 441 0.539795 7 Br px - 14 0.456335 1 C px 71 0.456335 2 C px - - Vector 250 Occ=0.000000D+00 E= 1.400796D+00 Symmetry=a2u - MO Center= -2.0D-12, 1.9D-12, 3.8D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 23.345473 1 C s 64 -23.345473 2 C s - 16 -5.259168 1 C pz 73 -5.259168 2 C pz - 125 -3.655869 3 Br s 200 -3.655869 4 Br s - 275 -3.655869 5 Br s 350 3.655869 6 Br s - 425 3.655869 7 Br s 500 3.655869 8 Br s - - Vector 251 Occ=0.000000D+00 E= 1.412534D+00 Symmetry=a2u - MO Center= 4.4D-13, -3.6D-14, -1.7D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.168293 1 C pz 73 2.168293 2 C pz - 32 -2.032862 1 C d 0 89 2.032862 2 C d 0 - 125 -1.991802 3 Br s 200 -1.991802 4 Br s - 275 -1.991802 5 Br s 350 1.991802 6 Br s - 425 1.991802 7 Br s 500 1.991802 8 Br s - - Vector 252 Occ=0.000000D+00 E= 1.418572D+00 Symmetry=a1u - MO Center= -4.3D-13, -2.4D-13, -1.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.566579 4 Br d -1 310 -0.566579 5 Br d 1 - 460 0.566579 7 Br d 1 533 -0.566579 8 Br d -1 - 158 -0.414765 3 Br d -1 160 0.414765 3 Br d 1 - 383 0.414765 6 Br d -1 385 -0.414765 6 Br d 1 - 238 -0.407862 4 Br d -1 315 0.407862 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.448300D+00 Symmetry=a1g - MO Center= -1.5D-12, 5.4D-13, 7.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.347858 1 C s 64 2.347858 2 C s - 19 -1.929373 1 C pz 76 1.929373 2 C pz - 16 1.750113 1 C pz 73 -1.750113 2 C pz - 125 -0.827642 3 Br s 200 -0.827642 4 Br s - 275 -0.827642 5 Br s 350 -0.827642 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.484102D+00 Symmetry=eu - MO Center= 2.5D-13, 4.7D-13, -5.4D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.247301 5 Br s 425 -9.247301 7 Br s - 200 -7.410252 4 Br s 500 7.410252 8 Br s - 15 5.858343 1 C py 72 5.858343 2 C py - 292 5.601908 5 Br py 442 5.601908 7 Br py - 216 4.508558 4 Br px 516 4.508558 8 Br px - - Vector 255 Occ=0.000000D+00 E= 1.484102D+00 Symmetry=eu - MO Center= 6.4D-13, -2.2D-13, -7.4D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.617243 3 Br s 350 -9.617243 6 Br s - 200 -6.399553 4 Br s 500 6.399553 8 Br s - 14 5.858343 1 C px 71 5.858343 2 C px - 142 -4.278059 3 Br py 367 -4.278059 6 Br py - 141 4.226797 3 Br px 366 4.226797 6 Br px - - Vector 256 Occ=0.000000D+00 E= 1.493277D+00 Symmetry=a1g - MO Center= 5.1D-11, 2.8D-13, -1.3D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.560675 1 C s 63 1.560675 2 C s - 159 -0.580474 3 Br d 0 234 -0.580474 4 Br d 0 - 309 -0.580474 5 Br d 0 384 -0.580474 6 Br d 0 - 459 -0.580474 7 Br d 0 534 -0.580474 8 Br d 0 - 16 0.554715 1 C pz 73 -0.554715 2 C pz - - Vector 257 Occ=0.000000D+00 E= 1.495601D+00 Symmetry=eu - MO Center= -1.7D-11, -2.4D-11, -2.3D-12, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.468296 5 Br s 425 -9.468296 7 Br s - 200 -7.595581 4 Br s 500 7.595581 8 Br s - 15 5.856529 1 C py 72 5.856529 2 C py - 292 5.807702 5 Br py 442 5.807702 7 Br py - 216 4.661581 4 Br px 516 4.661581 8 Br px - - Vector 258 Occ=0.000000D+00 E= 1.495601D+00 Symmetry=eu - MO Center= -3.3D-11, 2.3D-11, -6.9D-14, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.851834 3 Br s 350 -9.851834 6 Br s - 200 -6.547736 4 Br s 500 6.547736 8 Br s - 14 5.856529 1 C px 71 5.856529 2 C px - 141 4.418713 3 Br px 142 -4.425468 3 Br py - 366 4.418713 6 Br px 367 -4.425468 6 Br py - - Vector 259 Occ=0.000000D+00 E= 1.525999D+00 Symmetry=eu - MO Center= -1.4D-13, -1.1D-13, 4.7D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.402252 5 Br s 425 -3.402252 7 Br s - 200 -2.715660 4 Br s 500 2.715660 8 Br s - 15 2.318663 1 C py 72 2.318663 2 C py - 292 2.026461 5 Br py 442 2.026461 7 Br py - 216 1.721533 4 Br px 516 1.721533 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.525999D+00 Symmetry=eu - MO Center= -1.1D-12, 1.1D-13, 2.7D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.532178 3 Br s 350 -3.532178 6 Br s - 200 -2.360696 4 Br s 500 2.360696 8 Br s - 14 2.318663 1 C px 71 2.318663 2 C px - 142 -1.612029 3 Br py 367 -1.612029 6 Br py - 15 -1.563952 1 C py 72 -1.563952 2 C py - - Vector 261 Occ=0.000000D+00 E= 1.526149D+00 Symmetry=eg - MO Center= -2.1D-12, -6.5D-13, 1.3D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.269142 1 C px 74 -4.269142 2 C px - 200 -2.706642 4 Br s 500 -2.706642 8 Br s - 33 -2.602726 1 C d 1 90 -2.602726 2 C d 1 - 125 1.570172 3 Br s 350 1.570172 6 Br s - 216 1.254227 4 Br px 516 -1.254227 8 Br px - - Vector 262 Occ=0.000000D+00 E= 1.526149D+00 Symmetry=eg - MO Center= -4.4D-13, -3.4D-12, 3.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.269142 1 C py 75 -4.269142 2 C py - 31 2.602726 1 C d -1 88 2.602726 2 C d -1 - 275 2.469220 5 Br s 425 2.469220 7 Br s - 125 -2.218822 3 Br s 350 -2.218822 6 Br s - 292 1.082882 5 Br py 442 -1.082882 7 Br py - - Vector 263 Occ=0.000000D+00 E= 1.545466D+00 Symmetry=eg - MO Center= 6.5D-14, -1.8D-13, 2.3D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.029393 1 C px 74 -2.029393 2 C px - 33 -1.633922 1 C d 1 90 -1.633922 2 C d 1 - 200 -1.545417 4 Br s 500 -1.545417 8 Br s - 125 0.823438 3 Br s 350 0.823438 6 Br s - 166 -0.816791 3 Br d 2 391 -0.816791 6 Br d 2 - - Vector 264 Occ=0.000000D+00 E= 1.545466D+00 Symmetry=eg - MO Center= 2.8D-13, -7.1D-13, -2.7D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.029393 1 C py 75 -2.029393 2 C py - 31 1.633922 1 C d -1 88 1.633922 2 C d -1 - 275 1.367659 5 Br s 425 1.367659 7 Br s - 125 -1.309082 3 Br s 350 -1.309082 6 Br s - 237 0.819467 4 Br d -2 537 0.819467 8 Br d -2 - - Vector 265 Occ=0.000000D+00 E= 1.553456D+00 Symmetry=a2u - MO Center= 3.7D-12, 1.4D-12, 1.7D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 19.074821 1 C s 64 -19.074821 2 C s - 16 -4.753656 1 C pz 73 -4.753656 2 C pz - 6 4.171490 1 C s 63 -4.171490 2 C s - 125 -3.302524 3 Br s 200 -3.302524 4 Br s - 275 -3.302524 5 Br s 350 3.302524 6 Br s - - Vector 266 Occ=0.000000D+00 E= 1.592318D+00 Symmetry=eg - MO Center= -1.8D-13, 5.8D-13, -1.2D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.648743 4 Br s 500 5.648743 8 Br s - 14 -4.003868 1 C px 71 4.003868 2 C px - 216 -3.648442 4 Br px 516 3.648442 8 Br px - 275 -3.614226 5 Br s 425 -3.614226 7 Br s - 17 -2.853952 1 C px 33 2.851637 1 C d 1 - - Vector 267 Occ=0.000000D+00 E= 1.592318D+00 Symmetry=eg - MO Center= 1.6D-12, 1.9D-12, -3.1D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.347977 3 Br s 350 5.347977 6 Br s - 275 -4.435932 5 Br s 425 -4.435932 7 Br s - 15 -4.003868 1 C py 72 4.003868 2 C py - 18 -2.853952 1 C py 31 -2.851637 1 C d -1 - 75 2.853952 2 C py 88 -2.851637 2 C d -1 - - Vector 268 Occ=0.000000D+00 E= 1.608878D+00 Symmetry=a1g - MO Center= 2.8D-13, 4.6D-13, 2.3D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.416388 1 C s 64 9.416388 2 C s - 125 -3.620842 3 Br s 200 -3.620842 4 Br s - 275 -3.620842 5 Br s 350 -3.620842 6 Br s - 425 -3.620842 7 Br s 500 -3.620842 8 Br s - 19 2.559576 1 C pz 76 -2.559576 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.678023D+00 Symmetry=eg - MO Center= 5.5D-13, -9.6D-14, -1.6D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.363622 1 C px 71 -7.363622 2 C px - 200 -6.955074 4 Br s 500 -6.955074 8 Br s - 17 6.541572 1 C px 74 -6.541572 2 C px - 125 6.311269 3 Br s 350 6.311269 6 Br s - 216 3.362783 4 Br px 516 -3.362783 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.678023D+00 Symmetry=eg - MO Center= 4.0D-14, -4.7D-13, -2.2D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.659327 5 Br s 425 7.659327 7 Br s - 15 7.363622 1 C py 72 -7.363622 2 C py - 18 6.541572 1 C py 75 -6.541572 2 C py - 125 -4.387215 3 Br s 350 -4.387215 6 Br s - 292 3.790626 5 Br py 442 -3.790626 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.691285D+00 Symmetry=a2g - MO Center= -3.8D-13, -1.9D-13, 1.1D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.558483 4 Br d -1 310 -0.558483 5 Br d 1 - 460 -0.558483 7 Br d 1 533 0.558483 8 Br d -1 - 238 -0.542510 4 Br d -1 315 0.542510 5 Br d 1 - 465 0.542510 7 Br d 1 538 -0.542510 8 Br d -1 - 158 -0.408838 3 Br d -1 160 0.408838 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.719881D+00 Symmetry=a2u - MO Center= 1.8D-13, 4.1D-14, -1.0D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 12.694469 1 C pz 73 12.694469 2 C pz - 7 -11.106529 1 C s 64 11.106529 2 C s - 19 5.397588 1 C pz 76 5.397588 2 C pz - 125 -3.698623 3 Br s 200 -3.698623 4 Br s - 275 -3.698623 5 Br s 350 3.698623 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.727956D+00 Symmetry=eu - MO Center= 2.9D-13, 1.1D-13, 2.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.104150 1 C py 72 3.104150 2 C py - 275 3.048324 5 Br s 425 -3.048324 7 Br s - 200 -2.432144 4 Br s 500 2.432144 8 Br s - 292 2.144067 5 Br py 442 2.144067 7 Br py - 14 2.092220 1 C px 71 2.092220 2 C px - - Vector 274 Occ=0.000000D+00 E= 1.727956D+00 Symmetry=eu - MO Center= -2.5D-12, -2.1D-12, -1.0D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.164150 3 Br s 350 -3.164150 6 Br s - 14 3.104150 1 C px 71 3.104150 2 C px - 200 -2.115702 4 Br s 500 2.115702 8 Br s - 15 -2.092220 1 C py 72 -2.092220 2 C py - 142 -1.659483 3 Br py 367 -1.659483 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.769786D+00 Symmetry=a1g - MO Center= 1.3D-12, -5.7D-13, -7.6D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.873165 1 C s 64 3.873165 2 C s - 125 -1.743268 3 Br s 200 -1.743268 4 Br s - 275 -1.743268 5 Br s 350 -1.743268 6 Br s - 425 -1.743268 7 Br s 500 -1.743268 8 Br s - 16 -1.510196 1 C pz 73 1.510196 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.794698D+00 Symmetry=eg - MO Center= -7.2D-12, 1.5D-12, 2.3D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.709405 1 C px 71 -5.709405 2 C px - 200 -5.554193 4 Br s 500 -5.554193 8 Br s - 216 3.744591 4 Br px 516 -3.744591 8 Br px - 125 2.821786 3 Br s 350 2.821786 6 Br s - 275 2.732407 5 Br s 425 2.732407 7 Br s - - Vector 277 Occ=0.000000D+00 E= 1.794698D+00 Symmetry=eg - MO Center= -3.2D-13, 8.7D-13, -3.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.709405 1 C py 72 -5.709405 2 C py - 275 4.835874 5 Br s 425 4.835874 7 Br s - 125 -4.784271 3 Br s 350 -4.784271 6 Br s - 292 3.285398 5 Br py 442 -3.285398 7 Br py - 142 2.432916 3 Br py 367 -2.432916 6 Br py - - Vector 278 Occ=0.000000D+00 E= 1.814218D+00 Symmetry=a1g - MO Center= 7.3D-13, -7.4D-13, -3.1D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.631437 1 C s 63 2.631437 2 C s - 32 -2.441325 1 C d 0 89 -2.441325 2 C d 0 - 7 1.074555 1 C s 64 1.074555 2 C s - 5 -0.931875 1 C s 62 -0.931875 2 C s - 240 0.918420 4 Br d 1 313 0.918420 5 Br d -1 - - Vector 279 Occ=0.000000D+00 E= 1.821863D+00 Symmetry=eg - MO Center= 1.8D-13, 4.0D-13, -1.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.928840 4 Br s 500 2.928840 8 Br s - 216 -2.350381 4 Br px 516 2.350381 8 Br px - 33 2.014486 1 C d 1 90 2.014486 2 C d 1 - 125 -1.998851 3 Br s 350 -1.998851 6 Br s - 141 -1.461945 3 Br px 366 1.461945 6 Br px - - Vector 280 Occ=0.000000D+00 E= 1.821863D+00 Symmetry=eg - MO Center= -1.3D-11, -3.9D-12, 3.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.845003 5 Br s 425 2.845003 7 Br s - 292 2.299559 5 Br py 442 -2.299559 7 Br py - 125 -2.227896 3 Br s 350 -2.227896 6 Br s - 31 2.014486 1 C d -1 88 2.014486 2 C d -1 - 142 1.563588 3 Br py 367 -1.563588 6 Br py - - Vector 281 Occ=0.000000D+00 E= 1.829817D+00 Symmetry=eu - MO Center= 2.3D-12, 5.8D-12, -2.7D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.028824 5 Br s 425 -2.028824 7 Br s - 200 -1.624138 4 Br s 500 1.624138 8 Br s - 18 1.534098 1 C py 75 1.534098 2 C py - 274 -1.254569 5 Br s 424 1.254569 7 Br s - 34 -1.137193 1 C d 2 91 1.137193 2 C d 2 - - Vector 282 Occ=0.000000D+00 E= 1.829817D+00 Symmetry=eu - MO Center= 8.8D-12, -2.4D-12, -2.3D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.109038 3 Br s 350 -2.109038 6 Br s - 17 1.534098 1 C px 74 1.534098 2 C px - 200 -1.404987 4 Br s 500 1.404987 8 Br s - 124 -1.304172 3 Br s 349 1.304172 6 Br s - 30 -1.137193 1 C d -2 87 1.137193 2 C d -2 - - Vector 283 Occ=0.000000D+00 E= 1.832966D+00 Symmetry=a1u - MO Center= 3.1D-12, 4.4D-13, -1.9D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.681380 3 Br d 2 391 0.681380 6 Br d 2 - 161 0.619617 3 Br d 2 386 -0.619617 6 Br d 2 - 237 -0.590092 4 Br d -2 312 0.590092 5 Br d -2 - 462 -0.590092 7 Br d -2 537 0.590092 8 Br d -2 - 232 0.536604 4 Br d -2 307 -0.536604 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.852228D+00 Symmetry=a2u - MO Center= 8.2D-12, 2.0D-12, 3.2D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.473754 1 C pz 73 10.473754 2 C pz - 7 -5.306616 1 C s 64 5.306616 2 C s - 32 -3.861956 1 C d 0 89 3.861956 2 C d 0 - 125 -2.890476 3 Br s 200 -2.890476 4 Br s - 275 -2.890476 5 Br s 350 2.890476 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.873267D+00 Symmetry=eu - MO Center= 1.5D-12, 1.1D-12, -1.7D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.365312 1 C px 71 3.365312 2 C px - 216 2.690334 4 Br px 516 2.690334 8 Br px - 17 -2.614097 1 C px 74 -2.614097 2 C px - 34 2.326315 1 C d 2 91 -2.326315 2 C d 2 - 15 1.675063 1 C py 72 1.675063 2 C py - - Vector 286 Occ=0.000000D+00 E= 1.873267D+00 Symmetry=eu - MO Center= -3.3D-11, -1.7D-11, 3.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.365312 1 C py 72 3.365312 2 C py - 18 -2.614097 1 C py 75 -2.614097 2 C py - 30 -2.326315 1 C d -2 87 2.326315 2 C d -2 - 292 2.288575 5 Br py 442 2.288575 7 Br py - 142 2.192192 3 Br py 367 2.192192 6 Br py - - Vector 287 Occ=0.000000D+00 E= 1.875802D+00 Symmetry=a2g - MO Center= 3.3D-11, 1.6D-11, 2.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.786911 3 Br d 2 391 0.786911 6 Br d 2 - 237 0.681485 4 Br d -2 312 -0.681485 5 Br d -2 - 462 -0.681485 7 Br d -2 537 0.681485 8 Br d -2 - 161 -0.616424 3 Br d 2 386 -0.616424 6 Br d 2 - 232 -0.533839 4 Br d -2 307 0.533839 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.965119D+00 Symmetry=eu - MO Center= -3.3D-13, -2.4D-13, -5.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -2.641527 4 Br s 499 2.641527 8 Br s - 124 2.518234 3 Br s 349 -2.518234 6 Br s - 198 1.795052 4 Br s 498 -1.795052 8 Br s - 123 -1.711269 3 Br s 348 1.711269 6 Br s - 14 1.526654 1 C px 71 1.526654 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.965119D+00 Symmetry=eu - MO Center= -3.4D-14, -5.0D-14, 1.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.978989 5 Br s 424 -2.978989 7 Br s - 273 -2.024376 5 Br s 423 2.024376 7 Br s - 124 -1.596269 3 Br s 349 1.596269 6 Br s - 15 1.526654 1 C py 72 1.526654 2 C py - 199 -1.382720 4 Br s 499 1.382720 8 Br s - - Vector 290 Occ=0.000000D+00 E= 2.039154D+00 Symmetry=a2u - MO Center= 1.2D-11, -4.6D-12, -8.2D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.295838 3 Br s 199 1.295838 4 Br s - 274 1.295838 5 Br s 349 -1.295838 6 Br s - 424 -1.295838 7 Br s 499 -1.295838 8 Br s - 6 1.141860 1 C s 63 -1.141860 2 C s - 123 -1.027985 3 Br s 198 -1.027985 4 Br s - - Vector 291 Occ=0.000000D+00 E= 2.045808D+00 Symmetry=eg - MO Center= -1.2D-11, 4.5D-12, 2.2D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.354502 1 C px 71 -4.354502 2 C px - 124 2.081616 3 Br s 349 2.081616 6 Br s - 216 1.914398 4 Br px 516 -1.914398 8 Br px - 123 -1.881815 3 Br s 199 -1.876660 4 Br s - 348 -1.881815 6 Br s 499 -1.876660 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.045808D+00 Symmetry=eg - MO Center= 1.8D-13, 1.1D-13, -1.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.354502 1 C py 72 -4.354502 2 C py - 292 2.373354 5 Br py 442 -2.373354 7 Br py - 274 2.285312 5 Br s 424 2.285312 7 Br s - 273 -2.065959 5 Br s 423 -2.065959 7 Br s - 275 1.827401 5 Br s 425 1.827401 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.080319D+00 Symmetry=a1u - MO Center= 1.0D-13, -2.7D-14, -3.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.600008 1 C f -3 48 0.600008 1 C f 3 - 99 0.600008 2 C f -3 105 0.600008 2 C f 3 - 166 0.526917 3 Br d 2 391 -0.526917 6 Br d 2 - 237 0.456323 4 Br d -2 312 -0.456323 5 Br d -2 - 462 0.456323 7 Br d -2 537 -0.456323 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.103617D+00 Symmetry=a1g - MO Center= 9.0D-14, 2.0D-13, -1.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.256649 1 C s 64 7.256649 2 C s - 6 -3.862247 1 C s 63 -3.862247 2 C s - 124 -2.299686 3 Br s 199 -2.299686 4 Br s - 274 -2.299686 5 Br s 349 -2.299686 6 Br s - 424 -2.299686 7 Br s 499 -2.299686 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.152906D+00 Symmetry=eu - MO Center= -1.0D-12, 8.4D-13, -2.6D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.358971 1 C d 2 91 -2.358971 2 C d 2 - 275 0.950330 5 Br s 425 -0.950330 7 Br s - 31 -0.880917 1 C d -1 88 0.880917 2 C d -1 - 142 0.856581 3 Br py 367 0.856581 6 Br py - 217 0.833038 4 Br py 517 0.833038 8 Br py - - Vector 296 Occ=0.000000D+00 E= 2.152906D+00 Symmetry=eu - MO Center= -2.6D-13, -1.0D-12, -1.6D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.358971 1 C d -2 87 -2.358971 2 C d -2 - 125 0.980613 3 Br s 350 -0.980613 6 Br s - 291 0.960922 5 Br px 441 0.960922 7 Br px - 33 0.880917 1 C d 1 90 -0.880917 2 C d 1 - 143 -0.701906 3 Br pz 368 -0.701906 6 Br pz - - Vector 297 Occ=0.000000D+00 E= 2.166049D+00 Symmetry=eg - MO Center= 4.1D-13, -8.2D-13, 1.1D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.904808 1 C py 72 -6.904808 2 C py - 31 -3.999735 1 C d -1 88 -3.999735 2 C d -1 - 18 -2.411431 1 C py 75 2.411431 2 C py - 14 2.007222 1 C px 71 -2.007222 2 C px - 292 1.681879 5 Br py 442 -1.681879 7 Br py - - Vector 298 Occ=0.000000D+00 E= 2.166049D+00 Symmetry=eg - MO Center= 6.8D-13, 1.3D-12, 2.0D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.904808 1 C px 71 -6.904808 2 C px - 33 3.999735 1 C d 1 90 3.999735 2 C d 1 - 17 -2.411431 1 C px 74 2.411431 2 C px - 15 -2.007222 1 C py 72 2.007222 2 C py - 216 1.490725 4 Br px 516 -1.490725 8 Br px - - Vector 299 Occ=0.000000D+00 E= 2.194587D+00 Symmetry=a2u - MO Center= -4.4D-13, 1.8D-13, -8.5D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.210748 1 C s 64 -11.210748 2 C s - 16 -5.329877 1 C pz 73 -5.329877 2 C pz - 6 4.215492 1 C s 63 -4.215492 2 C s - 32 3.598169 1 C d 0 89 -3.598169 2 C d 0 - 19 -1.946274 1 C pz 76 -1.946274 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.209972D+00 Symmetry=a2g - MO Center= 5.5D-13, 4.3D-13, 4.4D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.592497 1 C f -3 48 0.592497 1 C f 3 - 99 -0.592497 2 C f -3 105 -0.592497 2 C f 3 - 166 0.379161 3 Br d 2 391 0.379161 6 Br d 2 - 217 -0.372903 4 Br py 291 -0.372903 5 Br px - 441 0.372903 7 Br px 517 0.372903 8 Br py - - Vector 301 Occ=0.000000D+00 E= 2.228524D+00 Symmetry=eu - MO Center= -2.2D-13, 2.1D-13, -1.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.473435 1 C d 2 91 -2.473435 2 C d 2 - 31 -1.151730 1 C d -1 88 1.151730 2 C d -1 - 141 0.910164 3 Br px 366 0.910164 6 Br px - 15 -0.897215 1 C py 72 -0.897215 2 C py - 166 0.825603 3 Br d 2 391 -0.825603 6 Br d 2 - - Vector 302 Occ=0.000000D+00 E= 2.228524D+00 Symmetry=eu - MO Center= -3.6D-13, -3.9D-13, -4.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.473435 1 C d -2 87 -2.473435 2 C d -2 - 33 1.151730 1 C d 1 90 -1.151730 2 C d 1 - 291 1.138545 5 Br px 441 1.138545 7 Br px - 14 -0.897215 1 C px 71 -0.897215 2 C px - 217 -0.896962 4 Br py 517 -0.896962 8 Br py - - Vector 303 Occ=0.000000D+00 E= 2.268302D+00 Symmetry=a2u - MO Center= -1.3D-14, 7.6D-14, 2.2D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 15.786731 1 C pz 73 15.786731 2 C pz - 7 -10.690531 1 C s 64 10.690531 2 C s - 6 -6.185384 1 C s 63 6.185384 2 C s - 32 -4.009269 1 C d 0 89 4.009269 2 C d 0 - 124 -1.942791 3 Br s 199 -1.942791 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.292048D+00 Symmetry=eg - MO Center= 1.5D-14, -5.9D-14, 2.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.996582 1 C py 75 -1.996582 2 C py - 31 1.944199 1 C d -1 88 1.944199 2 C d -1 - 34 -1.813499 1 C d 2 91 -1.813499 2 C d 2 - 15 -1.728470 1 C py 72 1.728470 2 C py - 275 1.375063 5 Br s 425 1.375063 7 Br s - - Vector 305 Occ=0.000000D+00 E= 2.292048D+00 Symmetry=eg - MO Center= 3.4D-14, -4.4D-14, 9.8D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.996582 1 C px 74 -1.996582 2 C px - 33 -1.944199 1 C d 1 90 -1.944199 2 C d 1 - 30 -1.813499 1 C d -2 87 -1.813499 2 C d -2 - 14 -1.728470 1 C px 71 1.728470 2 C px - 125 1.354401 3 Br s 350 1.354401 6 Br s - - Vector 306 Occ=0.000000D+00 E= 2.306006D+00 Symmetry=a1g - MO Center= 3.0D-13, -2.0D-13, 6.7D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.391145 1 C s 63 3.391145 2 C s - 7 2.448401 1 C s 16 2.460088 1 C pz - 64 2.448401 2 C s 73 -2.460088 2 C pz - 216 1.523416 4 Br px 292 -1.523416 5 Br py - 442 1.523416 7 Br py 516 -1.523416 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.320986D+00 Symmetry=a2u - MO Center= 4.7D-14, -1.9D-14, 1.9D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.670303 1 C s 63 -8.670303 2 C s - 16 -8.345249 1 C pz 73 -8.345249 2 C pz - 32 3.437927 1 C d 0 89 -3.437927 2 C d 0 - 5 -2.813730 1 C s 62 2.813730 2 C s - 124 1.676821 3 Br s 199 1.676821 4 Br s - - Vector 308 Occ=0.000000D+00 E= 2.351715D+00 Symmetry=eg - MO Center= 1.2D-13, -2.4D-14, 1.1D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.071250 1 C d -1 88 3.071250 2 C d -1 - 15 2.191752 1 C py 18 2.200587 1 C py - 72 -2.191752 2 C py 75 -2.200587 2 C py - 124 -2.022698 3 Br s 349 -2.022698 6 Br s - 125 -2.003145 3 Br s 350 -2.003145 6 Br s - - Vector 309 Occ=0.000000D+00 E= 2.351715D+00 Symmetry=eg - MO Center= 1.8D-13, 1.9D-13, -2.8D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.071250 1 C d 1 90 3.071250 2 C d 1 - 216 -2.479689 4 Br px 516 2.479689 8 Br px - 14 -2.191752 1 C px 17 -2.200587 1 C px - 71 2.191752 2 C px 74 2.200587 2 C px - 199 2.095257 4 Br s 499 2.095257 8 Br s - - Vector 310 Occ=0.000000D+00 E= 2.438923D+00 Symmetry=eu - MO Center= 3.1D-15, -4.6D-15, 9.9D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.538161 1 C px 71 2.538161 2 C px - 30 2.450796 1 C d -2 87 -2.450796 2 C d -2 - 125 1.915730 3 Br s 350 -1.915730 6 Br s - 124 1.787151 3 Br s 349 -1.787151 6 Br s - 15 -1.710344 1 C py 72 -1.710344 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.438923D+00 Symmetry=eu - MO Center= -8.3D-14, -1.3D-13, -2.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.538161 1 C py 72 2.538161 2 C py - 34 2.450796 1 C d 2 91 -2.450796 2 C d 2 - 275 1.845710 5 Br s 425 -1.845710 7 Br s - 274 1.721831 5 Br s 424 -1.721831 7 Br s - 14 1.710344 1 C px 71 1.710344 2 C px - - Vector 312 Occ=0.000000D+00 E= 2.488436D+00 Symmetry=eg - MO Center= -6.3D-13, -1.2D-12, -3.1D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.356449 1 C py 72 -3.356449 2 C py - 125 -2.279502 3 Br s 350 -2.279502 6 Br s - 124 -2.078354 3 Br s 349 -2.078354 6 Br s - 14 -1.972891 1 C px 71 1.972891 2 C px - 30 -1.834098 1 C d -2 87 -1.834098 2 C d -2 - - Vector 313 Occ=0.000000D+00 E= 2.488436D+00 Symmetry=eg - MO Center= -1.9D-12, -2.4D-13, -2.0D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.356449 1 C px 71 -3.356449 2 C px - 216 2.486457 4 Br px 516 -2.486457 8 Br px - 200 -2.270000 4 Br s 500 -2.270000 8 Br s - 199 -2.069690 4 Br s 499 -2.069690 8 Br s - 15 1.972891 1 C py 72 -1.972891 2 C py - - Vector 314 Occ=0.000000D+00 E= 2.499258D+00 Symmetry=a1g - MO Center= 8.6D-15, 2.5D-14, 2.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.454105 1 C s 63 2.454105 2 C s - 32 -2.307754 1 C d 0 89 -2.307754 2 C d 0 - 16 2.145190 1 C pz 73 -2.145190 2 C pz - 13 -1.686264 1 C pz 70 1.686264 2 C pz - 19 1.143684 1 C pz 76 -1.143684 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.532115D+00 Symmetry=a1g - MO Center= -1.7D-13, 6.6D-14, 2.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.233104 1 C s 63 7.233104 2 C s - 16 3.184141 1 C pz 73 -3.184141 2 C pz - 5 -2.776417 1 C s 62 -2.776417 2 C s - 7 2.381655 1 C s 64 2.381655 2 C s - 32 -2.311388 1 C d 0 89 -2.311388 2 C d 0 - - Vector 316 Occ=0.000000D+00 E= 2.541652D+00 Symmetry=eu - MO Center= 5.7D-14, -2.5D-13, -8.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.404663 1 C py 72 5.404663 2 C py - 292 3.949187 5 Br py 442 3.949187 7 Br py - 275 3.745347 5 Br s 425 -3.745347 7 Br s - 14 3.642651 1 C px 71 3.642651 2 C px - 216 3.194067 4 Br px 516 3.194067 8 Br px - - Vector 317 Occ=0.000000D+00 E= 2.541652D+00 Symmetry=eu - MO Center= -1.4D-13, 6.3D-14, -1.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.404663 1 C px 71 5.404663 2 C px - 125 3.887622 3 Br s 350 -3.887622 6 Br s - 15 -3.642651 1 C py 72 -3.642651 2 C py - 142 -3.030793 3 Br py 367 -3.030793 6 Br py - 141 2.917031 3 Br px 366 2.917031 6 Br px - - Vector 318 Occ=0.000000D+00 E= 2.544108D+00 Symmetry=a1u - MO Center= -2.2D-13, -9.7D-14, -1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.236175 3 Br g 2 412 -0.236175 6 Br g 2 - 258 0.204534 4 Br g -2 333 -0.204534 5 Br g -2 - 483 0.204534 7 Br g -2 558 -0.204534 8 Br g -2 - 167 0.201468 3 Br f -3 173 0.201468 3 Br f 3 - 242 0.201468 4 Br f -3 248 0.201468 4 Br f 3 - - Vector 319 Occ=0.000000D+00 E= 2.562379D+00 Symmetry=eu - MO Center= 3.1D-13, 1.1D-12, 3.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.448057 1 C px 71 2.448057 2 C px - 125 2.248821 3 Br s 350 -2.248821 6 Br s - 15 -1.649942 1 C py 72 -1.649942 2 C py - 142 -1.602918 3 Br py 367 -1.602918 6 Br py - 141 1.568455 3 Br px 366 1.568455 6 Br px - - Vector 320 Occ=0.000000D+00 E= 2.562379D+00 Symmetry=eu - MO Center= 1.2D-12, 1.8D-13, 9.2D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.448057 1 C py 72 2.448057 2 C py - 275 2.166523 5 Br s 425 -2.166523 7 Br s - 292 2.097548 5 Br py 442 2.097548 7 Br py - 200 -1.728549 4 Br s 500 1.728549 8 Br s - 216 1.686611 4 Br px 516 1.686611 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.588841D+00 Symmetry=a2g - MO Center= -2.4D-13, -6.3D-14, 5.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258599 3 Br g 2 412 0.258599 6 Br g 2 - 258 0.223953 4 Br g -2 333 -0.223953 5 Br g -2 - 483 -0.223953 7 Br g -2 558 0.223953 8 Br g -2 - 181 0.195172 3 Br g -4 406 0.195172 6 Br g -4 - 167 0.168902 3 Br f -3 173 0.168902 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.597412D+00 Symmetry=eg - MO Center= -9.6D-15, 3.3D-14, 8.7D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.043033 1 C px 71 -3.043033 2 C px - 216 1.847028 4 Br px 516 -1.847028 8 Br px - 124 1.645420 3 Br s 349 1.645420 6 Br s - 199 -1.534450 4 Br s 499 -1.534450 8 Br s - 125 1.503219 3 Br s 350 1.503219 6 Br s - - Vector 323 Occ=0.000000D+00 E= 2.597412D+00 Symmetry=eg - MO Center= -4.7D-14, -3.7D-14, 8.0D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.043033 1 C py 72 -3.043033 2 C py - 292 2.224452 5 Br py 442 -2.224452 7 Br py - 274 1.835899 5 Br s 424 1.835899 7 Br s - 275 1.677236 5 Br s 425 1.677236 7 Br s - 273 -1.623580 5 Br s 423 -1.623580 7 Br s - - Vector 324 Occ=0.000000D+00 E= 2.600116D+00 Symmetry=a1g - MO Center= -6.1D-13, -4.0D-14, -4.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.607101 1 C s 62 0.607101 2 C s - 32 -0.459507 1 C d 0 89 -0.459507 2 C d 0 - 19 0.338115 1 C pz 76 -0.338115 2 C pz - 45 0.302692 1 C f 0 102 -0.302692 2 C f 0 - 10 -0.293760 1 C pz 67 0.293760 2 C pz - - Vector 325 Occ=0.000000D+00 E= 2.611833D+00 Symmetry=a1u - MO Center= -2.1D-13, -1.5D-13, -3.0D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.258391 3 Br f 2 397 0.258391 6 Br f 2 - 259 0.242945 4 Br g -1 336 -0.242945 5 Br g 1 - 486 0.242945 7 Br g 1 559 -0.242945 8 Br g -1 - 243 0.223773 4 Br f -2 318 -0.223773 5 Br f -2 - 468 -0.223773 7 Br f -2 543 0.223773 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.625024D+00 Symmetry=a2u - MO Center= -1.3D-12, -2.1D-13, 4.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.432946 1 C pz 73 9.432946 2 C pz - 7 -3.979963 1 C s 64 3.979963 2 C s - 32 -3.338892 1 C d 0 89 3.338892 2 C d 0 - 216 2.149704 4 Br px 292 -2.149704 5 Br py - 442 -2.149704 7 Br py 516 2.149704 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.633123D+00 Symmetry=eu - MO Center= 7.2D-14, 1.1D-13, 2.1D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.485174 1 C py 72 1.485174 2 C py - 274 1.009921 5 Br s 424 -1.009921 7 Br s - 14 1.000987 1 C px 71 1.000987 2 C px - 292 0.976772 5 Br py 442 0.976772 7 Br py - 199 -0.805764 4 Br s 499 0.805764 8 Br s - - Vector 328 Occ=0.000000D+00 E= 2.633123D+00 Symmetry=eu - MO Center= -3.7D-12, -8.3D-12, -1.1D-11, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.485174 1 C px 71 1.485174 2 C px - 124 1.048286 3 Br s 349 -1.048286 6 Br s - 15 -1.000987 1 C py 72 -1.000987 2 C py - 123 -0.797066 3 Br s 348 0.797066 6 Br s - 141 0.748820 3 Br px 366 0.748820 6 Br px - - Vector 329 Occ=0.000000D+00 E= 2.638056D+00 Symmetry=eg - MO Center= 5.4D-12, 2.2D-12, -6.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.837318 1 C py 72 -0.837318 2 C py - 275 0.578217 5 Br s 425 0.578217 7 Br s - 14 0.534496 1 C px 71 -0.534496 2 C px - 18 0.522979 1 C py 75 -0.522979 2 C py - 292 0.506248 5 Br py 442 -0.506248 7 Br py - - Vector 330 Occ=0.000000D+00 E= 2.638056D+00 Symmetry=eg - MO Center= -6.3D-14, 4.6D-12, 1.0D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.837318 1 C px 71 -0.837318 2 C px - 125 0.592193 3 Br s 350 0.592193 6 Br s - 15 -0.534496 1 C py 72 0.534496 2 C py - 17 0.522979 1 C px 74 -0.522979 2 C px - 124 0.479979 3 Br s 349 0.479979 6 Br s - - Vector 331 Occ=0.000000D+00 E= 2.640483D+00 Symmetry=a2g - MO Center= -2.9D-12, -5.2D-13, -8.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 -0.224720 4 Br g -1 336 0.224720 5 Br g 1 - 486 0.224720 7 Br g 1 559 -0.224720 8 Br g -1 - 244 0.211077 4 Br f -1 321 -0.211077 5 Br f 1 - 471 0.211077 7 Br f 1 544 -0.211077 8 Br f -1 - 184 0.164506 3 Br g -1 186 -0.164506 3 Br g 1 - - Vector 332 Occ=0.000000D+00 E= 2.641332D+00 Symmetry=eg - MO Center= -1.9D-12, -7.2D-13, -3.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.610258 1 C py 72 -0.610258 2 C py - 243 0.282750 4 Br f -2 543 -0.282750 8 Br f -2 - 258 -0.272338 4 Br g -2 558 -0.272338 8 Br g -2 - 337 -0.251479 5 Br g 2 487 -0.251479 7 Br g 2 - 172 -0.210907 3 Br f 2 397 0.210907 6 Br f 2 - - Vector 333 Occ=0.000000D+00 E= 2.641332D+00 Symmetry=eg - MO Center= -1.2D-12, -2.8D-13, -1.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.610258 1 C px 71 -0.610258 2 C px - 333 0.282026 5 Br g -2 483 0.282026 7 Br g -2 - 318 -0.270727 5 Br f -2 468 0.270727 7 Br f -2 - 172 -0.253380 3 Br f 2 397 0.253380 6 Br f 2 - 262 -0.235638 4 Br g 2 562 -0.235638 8 Br g 2 - - Vector 334 Occ=0.000000D+00 E= 2.646516D+00 Symmetry=eu - MO Center= -5.7D-12, 3.9D-12, 5.6D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.456604 1 C d -2 87 -0.456604 2 C d -2 - 124 0.451788 3 Br s 349 -0.451788 6 Br s - 336 0.345218 5 Br g 1 486 -0.345218 7 Br g 1 - 123 -0.310198 3 Br s 348 0.310198 6 Br s - 199 -0.302098 4 Br s 499 0.302098 8 Br s - - Vector 335 Occ=0.000000D+00 E= 2.646516D+00 Symmetry=eu - MO Center= -3.7D-12, -7.1D-12, 6.3D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.456604 1 C d 2 91 -0.456604 2 C d 2 - 274 0.435257 5 Br s 424 -0.435257 7 Br s - 199 -0.347264 4 Br s 499 0.347264 8 Br s - 273 -0.298847 5 Br s 423 0.298847 7 Br s - 184 -0.291911 3 Br g -1 409 0.291911 6 Br g -1 - - Vector 336 Occ=0.000000D+00 E= 2.646765D+00 Symmetry=a1g - MO Center= 8.0D-12, 1.8D-12, -2.9D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.597549 1 C s 64 0.597549 2 C s - 5 -0.386465 1 C s 62 -0.386465 2 C s - 32 0.359983 1 C d 0 89 0.359983 2 C d 0 - 185 0.305533 3 Br g 0 260 0.305533 4 Br g 0 - 335 0.305533 5 Br g 0 410 0.305533 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.658389D+00 Symmetry=eg - MO Center= -5.7D-13, -3.5D-12, 6.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 336 -0.276984 5 Br g 1 486 -0.276984 7 Br g 1 - 321 0.263042 5 Br f 1 471 -0.263042 7 Br f 1 - 124 0.259372 3 Br s 259 -0.258184 4 Br g -1 - 349 0.259372 6 Br s 559 -0.258184 8 Br g -1 - 244 0.244833 4 Br f -1 544 -0.244833 8 Br f -1 - - Vector 338 Occ=0.000000D+00 E= 2.658389D+00 Symmetry=eg - MO Center= -7.8D-13, 2.2D-12, -1.2D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.234158 5 Br s 424 0.234158 7 Br s - 186 -0.221073 3 Br g 1 411 -0.221073 6 Br g 1 - 199 -0.215088 4 Br s 499 -0.215088 8 Br s - 184 0.211806 3 Br g -1 409 0.211806 6 Br g -1 - 171 0.210277 3 Br f 1 396 -0.210277 6 Br f 1 - - Vector 339 Occ=0.000000D+00 E= 2.661607D+00 Symmetry=a1u - MO Center= -1.5D-13, -1.2D-12, 7.1D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.291935 4 Br f -1 321 -0.291935 5 Br f 1 - 471 -0.291935 7 Br f 1 544 0.291935 8 Br f -1 - 169 -0.213712 3 Br f -1 171 0.213712 3 Br f 1 - 394 -0.213712 6 Br f -1 396 0.213712 6 Br f 1 - 187 -0.195244 3 Br g 2 412 0.195244 6 Br g 2 - - Vector 340 Occ=0.000000D+00 E= 2.665815D+00 Symmetry=a2u - MO Center= 1.1D-12, 6.9D-13, 2.8D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.088401 1 C s 64 -4.088401 2 C s - 16 -2.960872 1 C pz 73 -2.960872 2 C pz - 6 -1.375347 1 C s 63 1.375347 2 C s - 5 0.820588 1 C s 62 -0.820588 2 C s - 32 0.805298 1 C d 0 89 -0.805298 2 C d 0 - - Vector 341 Occ=0.000000D+00 E= 2.669657D+00 Symmetry=eu - MO Center= 9.0D-14, -1.1D-13, 1.5D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.383832 5 Br s 425 -2.383832 7 Br s - 15 1.920843 1 C py 72 1.920843 2 C py - 200 -1.901933 4 Br s 500 1.901933 8 Br s - 292 1.701756 5 Br py 442 1.701756 7 Br py - 216 1.386259 4 Br px 516 1.386259 8 Br px - - Vector 342 Occ=0.000000D+00 E= 2.669657D+00 Symmetry=eu - MO Center= 2.9D-13, 1.1D-13, 1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.474387 3 Br s 350 -2.474387 6 Br s - 14 1.920843 1 C px 71 1.920843 2 C px - 200 -1.654530 4 Br s 500 1.654530 8 Br s - 142 -1.312867 3 Br py 367 -1.312867 6 Br py - 15 -1.294616 1 C py 72 -1.294616 2 C py - - Vector 343 Occ=0.000000D+00 E= 2.677625D+00 Symmetry=a2g - MO Center= 7.9D-13, 2.2D-13, -2.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.283703 4 Br g -1 336 -0.283703 5 Br g 1 - 486 -0.283703 7 Br g 1 559 0.283703 8 Br g -1 - 184 -0.207685 3 Br g -1 186 0.207685 3 Br g 1 - 409 -0.207685 6 Br g -1 411 0.207685 6 Br g 1 - 187 -0.193466 3 Br g 2 412 -0.193466 6 Br g 2 - - Vector 344 Occ=0.000000D+00 E= 2.683738D+00 Symmetry=eu - MO Center= 1.1D-12, 4.8D-13, -2.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.094360 5 Br s 425 -1.094360 7 Br s - 34 0.918351 1 C d 2 91 -0.918351 2 C d 2 - 200 -0.873132 4 Br s 500 0.873132 8 Br s - 18 0.659971 1 C py 75 0.659971 2 C py - 292 0.604988 5 Br py 293 -0.602306 5 Br pz - - Vector 345 Occ=0.000000D+00 E= 2.683738D+00 Symmetry=eu - MO Center= -6.4D-13, 1.1D-12, 7.5D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.135932 3 Br s 350 -1.135932 6 Br s - 30 0.918351 1 C d -2 87 -0.918351 2 C d -2 - 200 -0.759555 4 Br s 500 0.759555 8 Br s - 17 0.659971 1 C px 74 0.659971 2 C px - 143 -0.625186 3 Br pz 368 -0.625186 6 Br pz - - Vector 346 Occ=0.000000D+00 E= 2.689500D+00 Symmetry=a2u - MO Center= -3.0D-12, 4.0D-12, -3.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.050202 1 C s 64 -1.050202 2 C s - 16 0.878223 1 C pz 73 0.878223 2 C pz - 124 -0.874849 3 Br s 199 -0.874849 4 Br s - 274 -0.874849 5 Br s 349 0.874849 6 Br s - 424 0.874849 7 Br s 499 0.874849 8 Br s - - Vector 347 Occ=0.000000D+00 E= 2.694310D+00 Symmetry=eg - MO Center= -2.7D-11, -2.0D-11, 2.8D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.427808 1 C py 75 -1.427808 2 C py - 15 -1.105279 1 C py 72 1.105279 2 C py - 17 -0.798150 1 C px 74 0.798150 2 C px - 14 0.617856 1 C px 71 -0.617856 2 C px - 244 -0.488066 4 Br f -1 544 0.488066 8 Br f -1 - - Vector 348 Occ=0.000000D+00 E= 2.694310D+00 Symmetry=eg - MO Center= -7.0D-13, 9.1D-13, 8.5D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.427808 1 C px 74 -1.427808 2 C px - 14 -1.105279 1 C px 71 1.105279 2 C px - 18 0.798150 1 C py 75 -0.798150 2 C py - 15 -0.617856 1 C py 72 0.617856 2 C py - 34 -0.477572 1 C d 2 91 -0.477572 2 C d 2 - - Vector 349 Occ=0.000000D+00 E= 2.696754D+00 Symmetry=a1u - MO Center= 3.4D-11, 1.9D-11, 1.8D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.339954 4 Br f -1 321 -0.339954 5 Br f 1 - 471 -0.339954 7 Br f 1 544 0.339954 8 Br f -1 - 169 -0.248864 3 Br f -1 171 0.248864 3 Br f 1 - 394 -0.248864 6 Br f -1 396 0.248864 6 Br f 1 - 259 -0.232671 4 Br g -1 336 0.232671 5 Br g 1 - - Vector 350 Occ=0.000000D+00 E= 2.732743D+00 Symmetry=eu - MO Center= 6.1D-13, 9.5D-13, 1.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.248482 5 Br s 425 -2.248482 7 Br s - 15 1.948048 1 C py 72 1.948048 2 C py - 200 -1.793945 4 Br s 500 1.793945 8 Br s - 292 1.490534 5 Br py 442 1.490534 7 Br py - 34 1.365248 1 C d 2 91 -1.365248 2 C d 2 - - Vector 351 Occ=0.000000D+00 E= 2.732743D+00 Symmetry=eu - MO Center= 4.3D-13, 1.1D-12, 1.5D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.333896 3 Br s 350 -2.333896 6 Br s - 14 1.948048 1 C px 71 1.948048 2 C px - 200 -1.560588 4 Br s 500 1.560588 8 Br s - 30 1.365248 1 C d -2 87 -1.365248 2 C d -2 - 15 -1.312954 1 C py 72 -1.312954 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.732816D+00 Symmetry=eg - MO Center= 6.2D-14, -2.7D-13, 7.0D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.859043 1 C d 1 90 0.859043 2 C d 1 - 124 -0.834939 3 Br s 349 -0.834939 6 Br s - 31 0.660576 1 C d -1 88 0.660576 2 C d -1 - 123 0.554268 3 Br s 348 0.554268 6 Br s - 199 0.511906 4 Br s 499 0.511906 8 Br s - - Vector 353 Occ=0.000000D+00 E= 2.732816D+00 Symmetry=eg - MO Center= 2.4D-13, -1.5D-12, 2.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.859043 1 C d -1 88 0.859043 2 C d -1 - 274 0.777601 5 Br s 424 0.777601 7 Br s - 199 -0.668555 4 Br s 499 -0.668555 8 Br s - 33 -0.660576 1 C d 1 90 -0.660576 2 C d 1 - 273 -0.516205 5 Br s 423 -0.516205 7 Br s - - Vector 354 Occ=0.000000D+00 E= 2.740465D+00 Symmetry=a1g - MO Center= 6.5D-13, -5.2D-13, 2.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.062907 1 C s 64 4.062907 2 C s - 16 1.812501 1 C pz 73 -1.812501 2 C pz - 6 1.769912 1 C s 63 1.769912 2 C s - 125 -1.698431 3 Br s 200 -1.698431 4 Br s - 275 -1.698431 5 Br s 350 -1.698431 6 Br s - - Vector 355 Occ=0.000000D+00 E= 2.741323D+00 Symmetry=eu - MO Center= -8.4D-13, 1.0D-12, -2.4D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.154193 3 Br s 350 -1.154193 6 Br s - 14 0.798471 1 C px 71 0.798471 2 C px - 200 -0.771768 4 Br s 500 0.771768 8 Br s - 30 0.652860 1 C d -2 87 -0.652860 2 C d -2 - 141 0.580367 3 Br px 143 -0.579561 3 Br pz - - Vector 356 Occ=0.000000D+00 E= 2.741323D+00 Symmetry=eu - MO Center= -7.4D-14, 4.6D-14, -2.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.111954 5 Br s 425 -1.111954 7 Br s - 200 -0.887167 4 Br s 500 0.887167 8 Br s - 15 0.798471 1 C py 72 0.798471 2 C py - 292 0.746005 5 Br py 442 0.746005 7 Br py - 34 0.652860 1 C d 2 91 -0.652860 2 C d 2 - - Vector 357 Occ=0.000000D+00 E= 2.757940D+00 Symmetry=eg - MO Center= -5.0D-14, 2.3D-13, 1.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.595973 4 Br s 500 -2.595973 8 Br s - 17 2.446334 1 C px 74 -2.446334 2 C px - 125 2.447401 3 Br s 350 2.447401 6 Br s - 33 -1.959931 1 C d 1 90 -1.959931 2 C d 1 - 14 1.879855 1 C px 71 -1.879855 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.757940D+00 Symmetry=eg - MO Center= -3.1D-12, -1.4D-11, 1.7D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.911794 5 Br s 425 2.911794 7 Br s - 18 2.446334 1 C py 75 -2.446334 2 C py - 31 1.959931 1 C d -1 88 1.959931 2 C d -1 - 15 1.879855 1 C py 72 -1.879855 2 C py - 292 1.873754 5 Br py 442 -1.873754 7 Br py - - Vector 359 Occ=0.000000D+00 E= 2.758415D+00 Symmetry=a2u - MO Center= 3.1D-12, 1.4D-11, -3.0D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.417933 1 C pz 73 2.417933 2 C pz - 125 -1.347763 3 Br s 200 -1.347763 4 Br s - 275 -1.347763 5 Br s 350 1.347763 6 Br s - 425 1.347763 7 Br s 500 1.347763 8 Br s - 19 0.950567 1 C pz 76 0.950567 2 C pz - - Vector 360 Occ=0.000000D+00 E= 2.772900D+00 Symmetry=eg - MO Center= 2.3D-13, -2.8D-13, -1.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.033772 1 C px 71 -1.033772 2 C px - 17 -0.872937 1 C px 74 0.872937 2 C px - 199 -0.804740 4 Br s 499 -0.804740 8 Br s - 124 0.733528 3 Br s 349 0.733528 6 Br s - 198 0.552726 4 Br s 498 0.552726 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.772900D+00 Symmetry=eg - MO Center= 1.1D-13, -5.1D-13, -3.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.033772 1 C py 72 -1.033772 2 C py - 274 0.888119 5 Br s 424 0.888119 7 Br s - 18 -0.872937 1 C py 75 0.872937 2 C py - 273 -0.609994 5 Br s 423 -0.609994 7 Br s - 31 0.545640 1 C d -1 88 0.545640 2 C d -1 - - Vector 362 Occ=0.000000D+00 E= 2.792311D+00 Symmetry=a1g - MO Center= 9.9D-13, -2.7D-13, 7.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.431393 1 C s 64 3.431393 2 C s - 125 -1.388103 3 Br s 200 -1.388103 4 Br s - 275 -1.388103 5 Br s 350 -1.388103 6 Br s - 425 -1.388103 7 Br s 500 -1.388103 8 Br s - 16 1.135544 1 C pz 73 -1.135544 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.814129D+00 Symmetry=eu - MO Center= 8.0D-14, 9.1D-14, 3.0D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.866678 1 C py 72 1.866678 2 C py - 34 -1.484708 1 C d 2 91 1.484708 2 C d 2 - 275 1.405157 5 Br s 425 -1.405157 7 Br s - 14 1.258110 1 C px 71 1.258110 2 C px - 200 -1.121100 4 Br s 500 1.121100 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.814129D+00 Symmetry=eu - MO Center= 2.5D-13, -8.0D-14, 5.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.866678 1 C px 71 1.866678 2 C px - 30 -1.484708 1 C d -2 87 1.484708 2 C d -2 - 125 1.458535 3 Br s 350 -1.458535 6 Br s - 15 -1.258110 1 C py 72 -1.258110 2 C py - 291 -1.027118 5 Br px 441 -1.027118 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.818035D+00 Symmetry=a1u - MO Center= -8.0D-13, -1.5D-13, -4.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.432932 3 Br f 2 397 0.432932 6 Br f 2 - 243 0.374930 4 Br f -2 318 -0.374930 5 Br f -2 - 468 -0.374930 7 Br f -2 543 0.374930 8 Br f -2 - 179 -0.290926 3 Br f 2 404 -0.290926 6 Br f 2 - 250 -0.251949 4 Br f -2 325 0.251949 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.827908D+00 Symmetry=eg - MO Center= -2.1D-12, -1.4D-12, -1.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.579805 1 C px 71 -2.579805 2 C px - 33 1.771614 1 C d 1 90 1.771614 2 C d 1 - 34 1.516628 1 C d 2 91 1.516628 2 C d 2 - 15 1.354169 1 C py 72 -1.354169 2 C py - 218 0.988073 4 Br pz 518 -0.988073 8 Br pz - - Vector 367 Occ=0.000000D+00 E= 2.827908D+00 Symmetry=eg - MO Center= -2.4D-14, 8.4D-13, 6.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.579805 1 C py 72 -2.579805 2 C py - 31 -1.771614 1 C d -1 88 -1.771614 2 C d -1 - 30 -1.516628 1 C d -2 87 -1.516628 2 C d -2 - 14 -1.354169 1 C px 71 1.354169 2 C px - 143 0.966991 3 Br pz 368 -0.966991 6 Br pz - - Vector 368 Occ=0.000000D+00 E= 2.829907D+00 Symmetry=a2g - MO Center= -3.1D-13, -1.0D-13, 4.1D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.385647 3 Br f 2 397 -0.385647 6 Br f 2 - 243 0.333980 4 Br f -2 318 -0.333980 5 Br f -2 - 468 0.333980 7 Br f -2 543 -0.333980 8 Br f -2 - 179 -0.275145 3 Br f 2 404 0.275145 6 Br f 2 - 244 -0.264700 4 Br f -1 321 0.264700 5 Br f 1 - - Vector 369 Occ=0.000000D+00 E= 2.848656D+00 Symmetry=a2u - MO Center= 2.4D-13, -5.0D-13, -8.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.823891 1 C pz 73 17.823891 2 C pz - 7 -12.979104 1 C s 64 12.979104 2 C s - 32 -5.120710 1 C d 0 89 5.120710 2 C d 0 - 6 -4.846142 1 C s 63 4.846142 2 C s - 216 2.244291 4 Br px 292 -2.244291 5 Br py - - Vector 370 Occ=0.000000D+00 E= 2.862807D+00 Symmetry=eu - MO Center= 1.3D-12, 2.0D-13, -1.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.557277 1 C py 72 4.557277 2 C py - 275 4.510805 5 Br s 425 -4.510805 7 Br s - 200 -3.598927 4 Br s 500 3.598927 8 Br s - 292 3.574927 5 Br py 442 3.574927 7 Br py - 14 3.071523 1 C px 71 3.071523 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.862807D+00 Symmetry=eu - MO Center= 1.0D-12, 1.0D-12, 9.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.682156 3 Br s 350 -4.682156 6 Br s - 14 4.557277 1 C px 71 4.557277 2 C px - 200 -3.130788 4 Br s 500 3.130788 8 Br s - 15 -3.071523 1 C py 72 -3.071523 2 C py - 142 -2.747347 3 Br py 367 -2.747347 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.865082D+00 Symmetry=eu - MO Center= -4.0D-13, 1.1D-13, -1.8D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.983946 1 C d 2 91 -0.983946 2 C d 2 - 292 0.928476 5 Br py 442 0.928476 7 Br py - 275 0.909721 5 Br s 425 -0.909721 7 Br s - 15 0.876978 1 C py 72 0.876978 2 C py - 200 -0.725810 4 Br s 216 0.725777 4 Br px - - Vector 373 Occ=0.000000D+00 E= 2.865082D+00 Symmetry=eu - MO Center= -1.0D-14, -1.6D-13, -2.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.983946 1 C d -2 87 -0.983946 2 C d -2 - 125 0.944274 3 Br s 350 -0.944274 6 Br s - 14 0.876978 1 C px 71 0.876978 2 C px - 141 0.734583 3 Br px 366 0.734583 6 Br px - 142 -0.695110 3 Br py 367 -0.695110 6 Br py - - Vector 374 Occ=0.000000D+00 E= 2.880377D+00 Symmetry=eg - MO Center= 1.4D-12, 5.3D-13, 2.4D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.314262 1 C px 71 -1.314262 2 C px - 200 -1.311702 4 Br s 500 -1.311702 8 Br s - 216 1.012376 4 Br px 516 -1.012376 8 Br px - 125 0.898059 3 Br s 350 0.898059 6 Br s - 17 0.659694 1 C px 74 -0.659694 2 C px - - Vector 375 Occ=0.000000D+00 E= 2.880377D+00 Symmetry=eg - MO Center= 9.6D-14, -3.1D-13, 2.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.314262 1 C py 72 -1.314262 2 C py - 275 1.275807 5 Br s 425 1.275807 7 Br s - 125 -0.996129 3 Br s 350 -0.996129 6 Br s - 292 0.981081 5 Br py 442 -0.981081 7 Br py - 18 0.659694 1 C py 75 -0.659694 2 C py - - Vector 376 Occ=0.000000D+00 E= 2.914422D+00 Symmetry=a2g - MO Center= -2.8D-13, -3.0D-14, 1.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.337042 3 Br f 2 397 -0.337042 6 Br f 2 - 243 0.291887 4 Br f -2 318 -0.291887 5 Br f -2 - 468 0.291887 7 Br f -2 543 -0.291887 8 Br f -2 - 244 0.269355 4 Br f -1 321 -0.269355 5 Br f 1 - 471 0.269355 7 Br f 1 544 -0.269355 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.927776D+00 Symmetry=a1g - MO Center= 8.4D-14, 8.8D-14, -3.3D-12, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.029071 1 C d 0 89 3.029071 2 C d 0 - 6 -1.820394 1 C s 63 -1.820394 2 C s - 16 -1.299225 1 C pz 73 1.299225 2 C pz - 7 -0.837207 1 C s 64 -0.837207 2 C s - 45 -0.789544 1 C f 0 102 0.789544 2 C f 0 - - Vector 378 Occ=0.000000D+00 E= 2.937766D+00 Symmetry=a2u - MO Center= -4.2D-13, -1.1D-13, 3.5D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.455630 1 C pz 73 4.455630 2 C pz - 7 3.699447 1 C s 64 -3.699447 2 C s - 6 -2.095376 1 C s 63 2.095376 2 C s - 32 -1.780065 1 C d 0 89 1.780065 2 C d 0 - 125 -1.380051 3 Br s 200 -1.380051 4 Br s - - Vector 379 Occ=0.000000D+00 E= 2.981916D+00 Symmetry=eu - MO Center= 8.9D-13, 1.1D-13, 1.7D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.011899 1 C px 71 3.011899 2 C px - 15 2.948188 1 C py 72 2.948188 2 C py - 216 2.269531 4 Br px 516 2.269531 8 Br px - 292 2.241905 5 Br py 442 2.241905 7 Br py - 200 -2.069889 4 Br s 500 2.069889 8 Br s - - Vector 380 Occ=0.000000D+00 E= 2.981916D+00 Symmetry=eu - MO Center= 6.9D-13, 2.0D-13, 2.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -3.011899 1 C py 72 -3.011899 2 C py - 14 2.948188 1 C px 71 2.948188 2 C px - 125 2.375441 3 Br s 350 -2.375441 6 Br s - 141 1.903301 3 Br px 142 -1.902788 3 Br py - 366 1.903301 6 Br px 367 -1.902788 6 Br py - - Vector 381 Occ=0.000000D+00 E= 3.011968D+00 Symmetry=eg - MO Center= -1.2D-12, -9.2D-13, -1.1D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.800311 1 C px 71 -7.800311 2 C px - 15 -4.710458 1 C py 72 4.710458 2 C py - 125 4.091228 3 Br s 350 4.091228 6 Br s - 142 -3.181337 3 Br py 367 3.181337 6 Br py - 141 3.120700 3 Br px 366 -3.120700 6 Br px - - Vector 382 Occ=0.000000D+00 E= 3.011968D+00 Symmetry=eg - MO Center= 4.5D-13, 5.6D-13, -4.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.800311 1 C py 72 -7.800311 2 C py - 14 4.710458 1 C px 71 -4.710458 2 C px - 292 4.272087 5 Br py 442 -4.272087 7 Br py - 275 4.048324 5 Br s 425 4.048324 7 Br s - 216 3.228234 4 Br px 516 -3.228234 8 Br px - - Vector 383 Occ=0.000000D+00 E= 3.063953D+00 Symmetry=a1u - MO Center= -8.5D-14, 5.9D-14, -3.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.307332 4 Br py 285 0.307332 5 Br px - 435 0.307332 7 Br px 511 0.307332 8 Br py - 167 0.277788 3 Br f -3 173 0.277788 3 Br f 3 - 242 0.277788 4 Br f -3 248 0.277788 4 Br f 3 - 317 0.277788 5 Br f -3 323 0.277788 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.117049D+00 Symmetry=a1g - MO Center= -1.5D-12, 2.8D-13, -6.9D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.395252 1 C pz 73 -2.395252 2 C pz - 6 2.104936 1 C s 63 2.104936 2 C s - 13 -1.394917 1 C pz 70 1.394917 2 C pz - 32 -0.550576 1 C d 0 89 -0.550576 2 C d 0 - 45 0.441853 1 C f 0 102 -0.441853 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.122470D+00 Symmetry=eu - MO Center= 1.3D-12, 8.1D-13, 5.4D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.107456 1 C px 71 9.107456 2 C px - 15 7.736024 1 C py 72 7.736024 2 C py - 216 6.847893 4 Br px 516 6.847893 8 Br px - 292 6.231991 5 Br py 442 6.231991 7 Br py - 200 -6.106893 4 Br s 500 6.106893 8 Br s - - Vector 386 Occ=0.000000D+00 E= 3.122470D+00 Symmetry=eu - MO Center= 8.3D-13, -6.2D-13, 6.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.107456 1 C py 72 9.107456 2 C py - 14 -7.736024 1 C px 71 -7.736024 2 C px - 125 -6.735025 3 Br s 350 6.735025 6 Br s - 30 -5.964568 1 C d -2 87 5.964568 2 C d -2 - 124 -5.645085 3 Br s 349 5.645085 6 Br s - - Vector 387 Occ=0.000000D+00 E= 3.167275D+00 Symmetry=a2u - MO Center= 3.9D-14, 4.4D-14, -1.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 12.901613 1 C s 64 -12.901613 2 C s - 16 -4.622555 1 C pz 73 -4.622555 2 C pz - 6 3.499411 1 C s 63 -3.499411 2 C s - 5 -2.035883 1 C s 62 2.035883 2 C s - 32 1.714568 1 C d 0 89 -1.714568 2 C d 0 - - Vector 388 Occ=0.000000D+00 E= 3.167918D+00 Symmetry=eg - MO Center= 8.9D-13, 6.0D-14, -3.9D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.256295 1 C px 71 -9.256295 2 C px - 216 3.983612 4 Br px 516 -3.983612 8 Br px - 200 -3.764295 4 Br s 500 -3.764295 8 Br s - 199 -2.833606 4 Br s 499 -2.833606 8 Br s - 198 2.464020 4 Br s 498 2.464020 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.167918D+00 Symmetry=eg - MO Center= 4.3D-14, -1.5D-13, 5.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.256295 1 C py 72 -9.256295 2 C py - 292 3.619574 5 Br py 442 -3.619574 7 Br py - 275 3.448287 5 Br s 425 3.448287 7 Br s - 125 -3.071664 3 Br s 350 -3.071664 6 Br s - 274 2.595728 5 Br s 424 2.595728 7 Br s - - Vector 390 Occ=0.000000D+00 E= 3.187808D+00 Symmetry=a2g - MO Center= -1.3D-13, 6.4D-14, 4.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.311777 4 Br f -1 321 -0.311777 5 Br f 1 - 471 0.311777 7 Br f 1 544 -0.311777 8 Br f -1 - 251 -0.302459 4 Br f -1 328 0.302459 5 Br f 1 - 478 -0.302459 7 Br f 1 551 0.302459 8 Br f -1 - 167 -0.265780 3 Br f -3 173 -0.265780 3 Br f 3 - - Vector 391 Occ=0.000000D+00 E= 3.227338D+00 Symmetry=eu - MO Center= 4.6D-13, 8.1D-14, 9.9D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.953713 1 C px 71 3.953713 2 C px - 216 2.880772 4 Br px 516 2.880772 8 Br px - 200 -2.649793 4 Br s 500 2.649793 8 Br s - 34 2.147497 1 C d 2 91 -2.147497 2 C d 2 - 292 1.683208 5 Br py 442 1.683208 7 Br py - - Vector 392 Occ=0.000000D+00 E= 3.227338D+00 Symmetry=eu - MO Center= 7.2D-13, -5.0D-13, 1.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.953713 1 C py 72 3.953713 2 C py - 125 -2.442860 3 Br s 350 2.442860 6 Br s - 292 2.367127 5 Br py 442 2.367127 7 Br py - 30 -2.147497 1 C d -2 87 2.147497 2 C d -2 - 275 2.146716 5 Br s 425 -2.146716 7 Br s - - Vector 393 Occ=0.000000D+00 E= 3.263959D+00 Symmetry=eg - MO Center= 8.6D-13, 1.6D-13, -4.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.408288 1 C d 1 90 6.408288 2 C d 1 - 216 -3.843360 4 Br px 516 3.843360 8 Br px - 200 3.664428 4 Br s 500 3.664428 8 Br s - 125 -3.556641 3 Br s 350 -3.556641 6 Br s - 142 2.906671 3 Br py 367 -2.906671 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.263959D+00 Symmetry=eg - MO Center= -4.5D-13, 3.9D-14, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.408288 1 C d -1 88 6.408288 2 C d -1 - 292 4.424191 5 Br py 442 -4.424191 7 Br py - 275 4.169086 5 Br s 425 4.169086 7 Br s - 274 2.711445 5 Br s 424 2.711445 7 Br s - 273 -2.263389 5 Br s 423 -2.263389 7 Br s - - Vector 395 Occ=0.000000D+00 E= 3.265711D+00 Symmetry=eu - MO Center= -1.7D-12, 1.3D-12, -1.9D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 3.718391 1 C d -2 87 -3.718391 2 C d -2 - 125 3.394215 3 Br s 350 -3.394215 6 Br s - 14 3.212769 1 C px 71 3.212769 2 C px - 15 -2.802940 1 C py 72 -2.802940 2 C py - 141 2.472608 3 Br px 366 2.472608 6 Br px - - Vector 396 Occ=0.000000D+00 E= 3.265711D+00 Symmetry=eu - MO Center= 9.9D-14, 7.8D-14, -2.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 3.718391 1 C d 2 91 -3.718391 2 C d 2 - 15 3.212769 1 C py 72 3.212769 2 C py - 275 3.055094 5 Br s 425 -3.055094 7 Br s - 292 2.998101 5 Br py 442 2.998101 7 Br py - 200 -2.823858 4 Br s 500 2.823858 8 Br s - - Vector 397 Occ=0.000000D+00 E= 3.319512D+00 Symmetry=a2u - MO Center= -2.4D-13, -1.4D-14, 7.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.479196 1 C s 64 -13.479196 2 C s - 125 -2.196897 3 Br s 200 -2.196897 4 Br s - 275 -2.196897 5 Br s 350 2.196897 6 Br s - 425 2.196897 7 Br s 500 2.196897 8 Br s - 216 2.161882 4 Br px 292 -2.161882 5 Br py - - Vector 398 Occ=0.000000D+00 E= 3.328957D+00 Symmetry=a1g - MO Center= 7.7D-13, -5.0D-13, 2.0D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.570256 1 C s 64 7.570256 2 C s - 16 3.664666 1 C pz 73 -3.664666 2 C pz - 6 2.915698 1 C s 63 2.915698 2 C s - 216 2.646549 4 Br px 292 -2.646549 5 Br py - 442 2.646549 7 Br py 516 -2.646549 8 Br px - - Vector 399 Occ=0.000000D+00 E= 3.380481D+00 Symmetry=eg - MO Center= 6.8D-14, 2.2D-13, 2.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.435169 1 C px 71 -1.435169 2 C px - 200 -1.418979 4 Br s 500 -1.418979 8 Br s - 216 1.227355 4 Br px 516 -1.227355 8 Br px - 33 -0.867527 1 C d 1 90 -0.867527 2 C d 1 - 125 0.871661 3 Br s 350 0.871661 6 Br s - - Vector 400 Occ=0.000000D+00 E= 3.380481D+00 Symmetry=eg - MO Center= -3.7D-13, -1.2D-13, -5.8D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.435169 1 C py 72 -1.435169 2 C py - 275 1.322502 5 Br s 425 1.322502 7 Br s - 125 -1.135242 3 Br s 292 1.137579 5 Br py - 350 -1.135242 6 Br s 442 -1.137579 7 Br py - 31 0.867527 1 C d -1 88 0.867527 2 C d -1 - - Vector 401 Occ=0.000000D+00 E= 3.406270D+00 Symmetry=a1g - MO Center= -8.8D-13, 3.5D-13, 4.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.436536 1 C s 63 5.436536 2 C s - 32 -3.171596 1 C d 0 89 -3.171596 2 C d 0 - 7 2.803525 1 C s 64 2.803525 2 C s - 125 -1.677241 3 Br s 200 -1.677241 4 Br s - 275 -1.677241 5 Br s 350 -1.677241 6 Br s - - Vector 402 Occ=0.000000D+00 E= 3.428869D+00 Symmetry=a1u - MO Center= -1.1D-12, -8.3D-13, -3.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.624840 1 C f -3 48 0.624840 1 C f 3 - 99 0.624840 2 C f -3 105 0.624840 2 C f 3 - 166 0.544537 3 Br d 2 391 -0.544537 6 Br d 2 - 237 0.471583 4 Br d -2 312 -0.471583 5 Br d -2 - 462 0.471583 7 Br d -2 537 -0.471583 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.467315D+00 Symmetry=eg - MO Center= 2.2D-12, -1.6D-12, -1.2D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.966276 1 C f -1 101 -0.966276 2 C f -1 - 46 0.858150 1 C f 1 103 -0.858150 2 C f 1 - 142 0.744705 3 Br py 367 -0.744705 6 Br py - 124 -0.738981 3 Br s 349 -0.738981 6 Br s - 141 -0.732499 3 Br px 366 0.732499 6 Br px - - Vector 404 Occ=0.000000D+00 E= 3.467315D+00 Symmetry=eg - MO Center= -2.9D-12, -2.6D-12, -4.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.966276 1 C f 1 103 -0.966276 2 C f 1 - 216 -0.886762 4 Br px 516 0.886762 8 Br px - 44 -0.858150 1 C f -1 101 0.858150 2 C f -1 - 292 -0.823096 5 Br py 442 0.823096 7 Br py - 14 -0.721761 1 C px 71 0.721761 2 C px - - Vector 405 Occ=0.000000D+00 E= 3.496772D+00 Symmetry=a2u - MO Center= -1.1D-13, 3.8D-12, -4.0D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.995830 1 C s 63 -4.995830 2 C s - 16 4.526790 1 C pz 73 4.526790 2 C pz - 7 -2.881002 1 C s 64 2.881002 2 C s - 5 -1.594644 1 C s 62 1.594644 2 C s - 216 1.352994 4 Br px 292 -1.352994 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.540877D+00 Symmetry=eu - MO Center= 4.0D-13, 2.9D-13, 6.2D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.232118 1 C d 2 91 -2.232118 2 C d 2 - 31 -1.326054 1 C d -1 88 1.326054 2 C d -1 - 30 -1.277766 1 C d -2 87 1.277766 2 C d -2 - 166 1.177166 3 Br d 2 391 -1.177166 6 Br d 2 - 217 1.091853 4 Br py 517 1.091853 8 Br py - - Vector 407 Occ=0.000000D+00 E= 3.540877D+00 Symmetry=eu - MO Center= -1.4D-13, 1.6D-13, -1.6D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.232118 1 C d -2 87 -2.232118 2 C d -2 - 33 1.326054 1 C d 1 90 -1.326054 2 C d 1 - 34 1.277766 1 C d 2 91 -1.277766 2 C d 2 - 291 1.262756 5 Br px 441 1.262756 7 Br px - 312 1.174663 5 Br d -2 462 -1.174663 7 Br d -2 - - Vector 408 Occ=0.000000D+00 E= 3.602384D+00 Symmetry=a1g - MO Center= -1.1D-13, -5.7D-13, 4.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.676172 1 C s 63 9.676172 2 C s - 16 5.408584 1 C pz 73 -5.408584 2 C pz - 5 -2.706221 1 C s 62 -2.706221 2 C s - 32 -2.184485 1 C d 0 89 -2.184485 2 C d 0 - 216 1.956807 4 Br px 292 -1.956807 5 Br py - - Vector 409 Occ=0.000000D+00 E= 3.653521D+00 Symmetry=eg - MO Center= 7.9D-13, 5.7D-13, 1.4D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.802485 1 C d 1 90 3.802485 2 C d 1 - 17 -2.691427 1 C px 74 2.691427 2 C px - 34 2.571341 1 C d 2 91 2.571341 2 C d 2 - 31 -2.384611 1 C d -1 88 -2.384611 2 C d -1 - 18 -1.687845 1 C py 75 1.687845 2 C py - - Vector 410 Occ=0.000000D+00 E= 3.653521D+00 Symmetry=eg - MO Center= 7.1D-13, -8.6D-13, 1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.802485 1 C d -1 88 3.802485 2 C d -1 - 18 2.691427 1 C py 75 -2.691427 2 C py - 30 2.571341 1 C d -2 87 2.571341 2 C d -2 - 33 2.384611 1 C d 1 90 2.384611 2 C d 1 - 217 -1.745940 4 Br py 517 1.745940 8 Br py - - Vector 411 Occ=0.000000D+00 E= 3.746303D+00 Symmetry=a2g - MO Center= 1.5D-13, 6.5D-13, 3.5D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.880424 1 C f -3 48 0.880424 1 C f 3 - 99 -0.880424 2 C f -3 105 -0.880424 2 C f 3 - 166 0.611264 3 Br d 2 391 0.611264 6 Br d 2 - 237 0.529370 4 Br d -2 312 -0.529370 5 Br d -2 - 462 -0.529370 7 Br d -2 537 0.529370 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.800392D+00 Symmetry=eu - MO Center= 4.2D-13, -7.3D-14, 3.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.513137 1 C d 1 90 -1.513137 2 C d 1 - 31 1.034070 1 C d -1 88 -1.034070 2 C d -1 - 43 -0.977526 1 C f -2 100 -0.977526 2 C f -2 - 164 0.749028 3 Br d 0 389 -0.749028 6 Br d 0 - 163 0.744919 3 Br d -1 388 -0.744919 6 Br d -1 - - Vector 413 Occ=0.000000D+00 E= 3.800392D+00 Symmetry=eu - MO Center= 5.3D-13, 7.5D-13, -3.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.513137 1 C d -1 88 -1.513137 2 C d -1 - 33 -1.034070 1 C d 1 90 1.034070 2 C d 1 - 47 0.977526 1 C f 2 104 0.977526 2 C f 2 - 313 0.975009 5 Br d -1 463 -0.975009 7 Br d -1 - 326 -0.797807 5 Br f -1 476 -0.797807 7 Br f -1 - - Vector 414 Occ=0.000000D+00 E= 3.820886D+00 Symmetry=a2u - MO Center= -1.4D-14, 1.4D-13, 2.8D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 14.167703 1 C s 63 -14.167703 2 C s - 7 9.717608 1 C s 64 -9.717608 2 C s - 5 -5.866395 1 C s 62 5.866395 2 C s - 125 -3.889186 3 Br s 200 -3.889186 4 Br s - 275 -3.889186 5 Br s 350 3.889186 6 Br s - - Vector 415 Occ=0.000000D+00 E= 3.852623D+00 Symmetry=a1g - MO Center= -3.6D-15, -2.6D-15, 2.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.221136 1 C s 64 5.221136 2 C s - 6 3.054134 1 C s 63 3.054134 2 C s - 5 -2.819520 1 C s 62 -2.819520 2 C s - 13 2.794761 1 C pz 70 -2.794761 2 C pz - 125 -2.380000 3 Br s 200 -2.380000 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.876094D+00 Symmetry=eg - MO Center= 1.3D-14, -7.3D-14, 2.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.726335 1 C px 71 -2.726335 2 C px - 200 -2.404684 4 Br s 500 -2.404684 8 Br s - 15 2.102385 1 C py 72 -2.102385 2 C py - 216 2.073777 4 Br px 275 2.070799 5 Br s - 425 2.070799 7 Br s 516 -2.073777 8 Br px - - Vector 417 Occ=0.000000D+00 E= 3.876094D+00 Symmetry=eg - MO Center= -1.2D-13, -5.4D-14, 1.7D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.726335 1 C py 72 -2.726335 2 C py - 125 -2.583921 3 Br s 350 -2.583921 6 Br s - 14 -2.102385 1 C px 71 2.102385 2 C px - 211 -1.847667 4 Br py 511 1.847667 8 Br py - 214 1.836927 4 Br py 514 -1.836927 8 Br py - - Vector 418 Occ=0.000000D+00 E= 3.968086D+00 Symmetry=a1g - MO Center= -4.3D-12, 3.5D-12, -1.3D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.223707 1 C s 64 3.223707 2 C s - 16 -2.893715 1 C pz 73 2.893715 2 C pz - 13 2.412615 1 C pz 70 -2.412615 2 C pz - 6 -1.736100 1 C s 63 -1.736100 2 C s - 140 -1.530819 3 Br pz 215 -1.530819 4 Br pz - - Vector 419 Occ=0.000000D+00 E= 3.982292D+00 Symmetry=eu - MO Center= 2.7D-12, 5.0D-13, 6.8D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 -1.859486 4 Br pz 515 -1.859486 8 Br pz - 212 1.768132 4 Br pz 512 1.768132 8 Br pz - 218 1.129371 4 Br pz 518 1.129371 8 Br pz - 216 -1.069341 4 Br px 516 -1.069341 8 Br px - 210 -1.060123 4 Br px 510 -1.060123 8 Br px - - Vector 420 Occ=0.000000D+00 E= 3.982292D+00 Symmetry=eu - MO Center= 4.0D-13, -3.8D-12, -5.4D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 1.671660 5 Br pz 440 1.671660 7 Br pz - 287 -1.589533 5 Br pz 437 -1.589533 7 Br pz - 140 -1.549064 3 Br pz 365 -1.549064 6 Br pz - 137 1.472960 3 Br pz 362 1.472960 6 Br pz - 135 1.042404 3 Br px 360 1.042404 6 Br px - - Vector 421 Occ=0.000000D+00 E= 3.999968D+00 Symmetry=eu - MO Center= -4.9D-13, 6.5D-14, -2.0D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.722350 4 Br s 500 -1.722350 8 Br s - 275 -1.685340 5 Br s 425 1.685340 7 Br s - 138 -1.602381 3 Br px 139 -1.606735 3 Br py - 363 -1.602381 6 Br px 364 -1.606735 6 Br py - 135 1.503867 3 Br px 136 1.497823 3 Br py - - Vector 422 Occ=0.000000D+00 E= 3.999968D+00 Symmetry=eu - MO Center= 9.6D-14, -1.3D-12, 7.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.967431 3 Br s 350 -1.967431 6 Br s - 214 -1.939317 4 Br py 514 -1.939317 8 Br py - 288 1.899466 5 Br px 438 1.899466 7 Br px - 211 1.766360 4 Br py 511 1.766360 8 Br py - 217 1.751117 4 Br py 517 1.751117 8 Br py - - Vector 423 Occ=0.000000D+00 E= 4.031336D+00 Symmetry=a1u - MO Center= 2.2D-13, 1.7D-13, -1.4D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.634495 4 Br py 288 -1.634495 5 Br px - 438 -1.634495 7 Br px 514 -1.634495 8 Br py - 211 1.609299 4 Br py 285 1.609299 5 Br px - 435 1.609299 7 Br px 511 1.609299 8 Br py - 138 1.196534 3 Br px 139 1.196534 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.061073D+00 Symmetry=a2u - MO Center= -2.0D-12, -2.8D-14, 1.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.020134 1 C s 64 -7.020134 2 C s - 6 -1.488034 1 C s 63 1.488034 2 C s - 140 1.453241 3 Br pz 215 1.453241 4 Br pz - 290 1.453241 5 Br pz 365 1.453241 6 Br pz - 440 1.453241 7 Br pz 515 1.453241 8 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.106963D+00 Symmetry=eg - MO Center= 1.8D-12, -1.1D-13, 5.8D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.031387 4 Br pz 515 -2.031387 8 Br pz - 212 -1.839498 4 Br pz 512 1.839498 8 Br pz - 218 -1.700012 4 Br pz 518 1.700012 8 Br pz - 140 -1.282018 3 Br pz 365 1.282018 6 Br pz - 137 1.160916 3 Br pz 362 -1.160916 6 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.106963D+00 Symmetry=eg - MO Center= 1.5D-13, -5.7D-14, -7.0D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 1.912996 5 Br pz 440 -1.912996 7 Br pz - 287 -1.732290 5 Br pz 437 1.732290 7 Br pz - 140 -1.605470 3 Br pz 293 -1.600934 5 Br pz - 365 1.605470 6 Br pz 443 1.600934 7 Br pz - 137 1.453814 3 Br pz 362 -1.453814 6 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.114106D+00 Symmetry=a2g - MO Center= 5.6D-13, 6.4D-14, 1.6D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.727679 4 Br py 288 -1.727679 5 Br px - 438 1.727679 7 Br px 514 1.727679 8 Br py - 211 1.615994 4 Br py 285 1.615994 5 Br px - 435 -1.615994 7 Br px 511 -1.615994 8 Br py - 138 1.264749 3 Br px 139 1.264749 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.131298D+00 Symmetry=eg - MO Center= 5.2D-13, -3.5D-12, -7.5D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.888595 1 C px 68 -1.888595 2 C px - 17 -1.620046 1 C px 74 1.620046 2 C px - 12 -1.574203 1 C py 69 1.574203 2 C py - 18 1.350358 1 C py 75 -1.350358 2 C py - 30 1.001867 1 C d -2 87 1.001867 2 C d -2 - - Vector 429 Occ=0.000000D+00 E= 4.131298D+00 Symmetry=eg - MO Center= 3.9D-13, 7.0D-14, 1.0D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.888595 1 C py 69 -1.888595 2 C py - 18 -1.620046 1 C py 75 1.620046 2 C py - 11 1.574203 1 C px 68 -1.574203 2 C px - 17 -1.350358 1 C px 74 1.350358 2 C px - 34 1.001867 1 C d 2 91 1.001867 2 C d 2 - - Vector 430 Occ=0.000000D+00 E= 4.160934D+00 Symmetry=eu - MO Center= -9.4D-13, 2.0D-12, 7.7D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.123318 1 C px 68 2.123318 2 C px - 12 -1.405708 1 C py 69 -1.405708 2 C py - 141 1.396384 3 Br px 366 1.396384 6 Br px - 216 1.327634 4 Br px 516 1.327634 8 Br px - 162 -1.277615 3 Br d -2 387 1.277615 6 Br d -2 - - Vector 431 Occ=0.000000D+00 E= 4.160934D+00 Symmetry=eu - MO Center= 2.3D-12, 1.7D-12, -9.1D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.123318 1 C py 69 2.123318 2 C py - 292 1.685949 5 Br py 442 1.685949 7 Br py - 11 1.405708 1 C px 68 1.405708 2 C px - 216 1.268164 4 Br px 516 1.268164 8 Br px - 275 1.107071 5 Br s 425 -1.107071 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.162322D+00 Symmetry=a2u - MO Center= -6.8D-13, 5.6D-13, 2.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.584386 1 C s 64 -4.584386 2 C s - 125 -3.087146 3 Br s 200 -3.087146 4 Br s - 275 -3.087146 5 Br s 350 3.087146 6 Br s - 425 3.087146 7 Br s 500 3.087146 8 Br s - 6 2.814495 1 C s 63 -2.814495 2 C s - - Vector 433 Occ=0.000000D+00 E= 4.275093D+00 Symmetry=a1g - MO Center= -1.9D-13, 6.5D-14, 1.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.133756 1 C s 64 5.133756 2 C s - 125 -2.014992 3 Br s 200 -2.014992 4 Br s - 275 -2.014992 5 Br s 350 -2.014992 6 Br s - 425 -2.014992 7 Br s 500 -2.014992 8 Br s - 213 -1.838034 4 Br px 216 1.839770 4 Br px - - Vector 434 Occ=0.000000D+00 E= 4.464151D+00 Symmetry=eg - MO Center= 6.5D-14, 1.4D-13, 2.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.933179 4 Br s 500 5.933179 8 Br s - 216 -4.742104 4 Br px 516 4.742104 8 Br px - 14 -4.248130 1 C px 71 4.248130 2 C px - 275 -3.394760 5 Br s 425 -3.394760 7 Br s - 213 3.241264 4 Br px 513 -3.241264 8 Br px - - Vector 435 Occ=0.000000D+00 E= 4.464151D+00 Symmetry=eg - MO Center= -5.6D-12, -5.6D-12, 9.8D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.385488 3 Br s 350 5.385488 6 Br s - 275 -4.891080 5 Br s 425 -4.891080 7 Br s - 15 -4.248130 1 C py 72 4.248130 2 C py - 292 -3.854890 5 Br py 442 3.854890 7 Br py - 141 3.245382 3 Br px 366 -3.245382 6 Br px - - Vector 436 Occ=0.000000D+00 E= 4.487528D+00 Symmetry=a2u - MO Center= 4.6D-13, -1.2D-12, -6.3D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.478407 1 C s 63 -8.478407 2 C s - 16 -4.231211 1 C pz 73 -4.231211 2 C pz - 7 3.763053 1 C s 64 -3.763053 2 C s - 13 -3.202198 1 C pz 70 -3.202198 2 C pz - 5 -2.946716 1 C s 62 2.946716 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.516181D+00 Symmetry=eu - MO Center= 4.1D-12, 7.1D-12, -8.6D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.134607 5 Br s 425 -7.134607 7 Br s - 200 -5.692332 4 Br s 500 5.692332 8 Br s - 292 4.828507 5 Br py 442 4.828507 7 Br py - 15 4.128235 1 C py 72 4.128235 2 C py - 216 3.906281 4 Br px 516 3.906281 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.516181D+00 Symmetry=eu - MO Center= 1.3D-12, -8.1D-13, -1.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.405636 3 Br s 350 -7.405636 6 Br s - 200 -4.951865 4 Br s 500 4.951865 8 Br s - 14 4.128235 1 C px 71 4.128235 2 C px - 142 -3.706335 3 Br py 367 -3.706335 6 Br py - 141 3.564554 3 Br px 366 3.564554 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.794702D+00 Symmetry=eg - MO Center= -4.9D-13, -1.3D-13, -3.1D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.354327 1 C d 1 90 1.354327 2 C d 1 - 17 -1.109924 1 C px 74 1.109924 2 C px - 200 0.586687 4 Br s 500 0.586687 8 Br s - 240 0.564240 4 Br d 1 540 0.564240 8 Br d 1 - 125 -0.503933 3 Br s 230 0.505969 4 Br d 1 - - Vector 440 Occ=0.000000D+00 E= 4.794702D+00 Symmetry=eg - MO Center= -4.4D-13, -4.4D-14, -1.5D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.354327 1 C d -1 88 1.354327 2 C d -1 - 18 1.109924 1 C py 75 -1.109924 2 C py - 275 0.629670 5 Br s 425 0.629670 7 Br s - 313 0.592969 5 Br d -1 463 0.592969 7 Br d -1 - 303 0.515956 5 Br d -1 308 -0.517052 5 Br d -1 - - Vector 441 Occ=0.000000D+00 E= 4.848251D+00 Symmetry=a1u - MO Center= -4.5D-13, 6.3D-14, -3.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.645899 4 Br d -1 305 -0.645899 5 Br d 1 - 455 0.645899 7 Br d 1 528 -0.645899 8 Br d -1 - 233 -0.547555 4 Br d -1 310 0.547555 5 Br d 1 - 460 -0.547555 7 Br d 1 533 0.547555 8 Br d -1 - 153 -0.472831 3 Br d -1 155 0.472831 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.911680D+00 Symmetry=a2u - MO Center= 1.6D-14, 8.9D-14, 1.9D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.511227 1 C s 64 -4.511227 2 C s - 16 -3.337958 1 C pz 73 -3.337958 2 C pz - 6 1.291962 1 C s 63 -1.291962 2 C s - 13 0.685366 1 C pz 70 0.685366 2 C pz - 125 -0.558691 3 Br s 200 -0.558691 4 Br s - - Vector 443 Occ=0.000000D+00 E= 4.922647D+00 Symmetry=eu - MO Center= -1.5D-12, 3.6D-13, -1.9D-12, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.276616 1 C py 72 1.276616 2 C py - 14 1.022055 1 C px 71 1.022055 2 C px - 34 0.990046 1 C d 2 91 -0.990046 2 C d 2 - 292 0.851803 5 Br py 442 0.851803 7 Br py - 275 0.792418 5 Br s 425 -0.792418 7 Br s - - Vector 444 Occ=0.000000D+00 E= 4.922647D+00 Symmetry=eu - MO Center= -7.1D-13, -9.4D-13, -8.6D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.276616 1 C px 71 1.276616 2 C px - 15 -1.022055 1 C py 72 -1.022055 2 C py - 30 0.990046 1 C d -2 87 -0.990046 2 C d -2 - 125 0.860018 3 Br s 350 -0.860018 6 Br s - 141 0.701958 3 Br px 366 0.701958 6 Br px - - Vector 445 Occ=0.000000D+00 E= 4.931035D+00 Symmetry=eu - MO Center= -9.7D-12, 7.1D-12, -1.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.781882 3 Br s 350 -0.781882 6 Br s - 14 0.654182 1 C px 71 0.654182 2 C px - 154 0.609354 3 Br d 0 379 -0.609354 6 Br d 0 - 142 -0.535649 3 Br py 367 -0.535649 6 Br py - 141 0.529550 3 Br px 366 0.529550 6 Br px - - Vector 446 Occ=0.000000D+00 E= 4.931035D+00 Symmetry=eu - MO Center= -7.5D-12, -9.2D-12, -2.9D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.753094 5 Br s 425 -0.753094 7 Br s - 292 0.702663 5 Br py 442 0.702663 7 Br py - 15 0.654182 1 C py 72 0.654182 2 C py - 200 -0.601165 4 Br s 500 0.601165 8 Br s - 304 0.586919 5 Br d 0 454 -0.586919 7 Br d 0 - - Vector 447 Occ=0.000000D+00 E= 4.936838D+00 Symmetry=a1g - MO Center= 1.6D-11, 3.8D-12, -2.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.568960 1 C s 64 2.568960 2 C s - 125 -1.039446 3 Br s 200 -1.039446 4 Br s - 275 -1.039446 5 Br s 350 -1.039446 6 Br s - 425 -1.039446 7 Br s 500 -1.039446 8 Br s - 216 0.709093 4 Br px 292 -0.709093 5 Br py - - Vector 448 Occ=0.000000D+00 E= 4.948615D+00 Symmetry=eg - MO Center= 8.6D-13, 1.5D-12, 1.3D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.937274 1 C px 71 -3.937274 2 C px - 125 3.755630 3 Br s 350 3.755630 6 Br s - 15 -2.730241 1 C py 72 2.730241 2 C py - 200 -2.466616 4 Br s 500 -2.466616 8 Br s - 17 1.896899 1 C px 74 -1.896899 2 C px - - Vector 449 Occ=0.000000D+00 E= 4.948615D+00 Symmetry=eg - MO Center= 1.8D-12, -2.1D-12, 3.9D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.937274 1 C py 72 -3.937274 2 C py - 275 3.592416 5 Br s 425 3.592416 7 Br s - 200 -2.912527 4 Br s 500 -2.912527 8 Br s - 14 2.730241 1 C px 71 -2.730241 2 C px - 292 2.333184 5 Br py 442 -2.333184 7 Br py - - Vector 450 Occ=0.000000D+00 E= 4.960054D+00 Symmetry=a1g - MO Center= -3.1D-13, 5.8D-14, -2.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.722572 1 C pz 76 -0.722572 2 C pz - 6 0.474058 1 C s 63 0.474058 2 C s - 16 0.462684 1 C pz 73 -0.462684 2 C pz - 154 0.454757 3 Br d 0 229 0.454757 4 Br d 0 - 304 0.454757 5 Br d 0 379 0.454757 6 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 4.992646D+00 Symmetry=eg - MO Center= -3.7D-12, -2.0D-12, -3.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.916180 4 Br s 500 1.916180 8 Br s - 216 -1.775729 4 Br px 516 1.775729 8 Br px - 125 -1.216572 3 Br s 350 -1.216572 6 Br s - 33 0.934893 1 C d 1 90 0.934893 2 C d 1 - 213 0.901703 4 Br px 513 -0.901703 8 Br px - - Vector 452 Occ=0.000000D+00 E= 4.992646D+00 Symmetry=eg - MO Center= -8.3D-13, -1.5D-12, -1.2D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.808695 5 Br s 425 1.808695 7 Br s - 292 1.681938 5 Br py 442 -1.681938 7 Br py - 125 -1.510226 3 Br s 350 -1.510226 6 Br s - 142 1.068387 3 Br py 367 -1.068387 6 Br py - 141 -0.975874 3 Br px 366 0.975874 6 Br px - - Vector 453 Occ=0.000000D+00 E= 5.000775D+00 Symmetry=a2u - MO Center= 3.6D-12, 1.7D-12, 9.9D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.826668 1 C pz 73 -7.826668 2 C pz - 7 7.509665 1 C s 64 -7.509665 2 C s - 19 -2.779130 1 C pz 76 -2.779130 2 C pz - 32 2.003922 1 C d 0 89 -2.003922 2 C d 0 - 125 1.679908 3 Br s 200 1.679908 4 Br s - - Vector 454 Occ=0.000000D+00 E= 5.014791D+00 Symmetry=eu - MO Center= -8.2D-13, 3.4D-13, 1.7D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.279249 1 C d 2 91 -1.279249 2 C d 2 - 31 -0.587945 1 C d -1 88 0.587945 2 C d -1 - 12 -0.579170 1 C py 69 -0.579170 2 C py - 141 0.439400 3 Br px 366 0.439400 6 Br px - 155 0.400163 3 Br d 1 293 -0.400580 5 Br pz - - Vector 455 Occ=0.000000D+00 E= 5.014791D+00 Symmetry=eu - MO Center= -5.7D-14, -1.5D-12, 2.2D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.279249 1 C d -2 87 -1.279249 2 C d -2 - 33 0.587945 1 C d 1 90 -0.587945 2 C d 1 - 11 -0.579170 1 C px 68 -0.579170 2 C px - 291 0.545144 5 Br px 441 0.545144 7 Br px - 305 0.494136 5 Br d 1 455 -0.494136 7 Br d 1 - - Vector 456 Occ=0.000000D+00 E= 5.021721D+00 Symmetry=a1g - MO Center= 2.3D-14, 3.0D-13, 1.5D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.499731 1 C pz 73 -2.499731 2 C pz - 6 1.508553 1 C s 63 1.508553 2 C s - 13 -1.462915 1 C pz 70 1.462915 2 C pz - 19 1.437236 1 C pz 76 -1.437236 2 C pz - 7 -0.880609 1 C s 64 -0.880609 2 C s - - Vector 457 Occ=0.000000D+00 E= 5.029266D+00 Symmetry=a1u - MO Center= -6.9D-13, 2.0D-13, -1.1D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.596253 3 Br d 2 391 0.596253 6 Br d 2 - 161 0.553326 3 Br d 2 386 -0.553326 6 Br d 2 - 237 -0.516370 4 Br d -2 312 0.516370 5 Br d -2 - 462 -0.516370 7 Br d -2 537 0.516370 8 Br d -2 - 156 -0.479973 3 Br d 2 232 0.479195 4 Br d -2 - - Vector 458 Occ=0.000000D+00 E= 5.043693D+00 Symmetry=eg - MO Center= 2.1D-12, 1.2D-12, -1.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.669883 1 C py 75 -1.669883 2 C py - 17 -1.449671 1 C px 74 1.449671 2 C px - 15 -1.419432 1 C py 72 1.419432 2 C py - 14 1.232248 1 C px 71 -1.232248 2 C px - 143 -0.693553 3 Br pz 368 0.693553 6 Br pz - - Vector 459 Occ=0.000000D+00 E= 5.043693D+00 Symmetry=eg - MO Center= -4.1D-13, 3.8D-14, -7.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.669883 1 C px 74 -1.669883 2 C px - 18 1.449671 1 C py 75 -1.449671 2 C py - 14 -1.419432 1 C px 71 1.419432 2 C px - 15 -1.232248 1 C py 72 1.232248 2 C py - 33 -0.686123 1 C d 1 90 -0.686123 2 C d 1 - - Vector 460 Occ=0.000000D+00 E= 5.048831D+00 Symmetry=eu - MO Center= 8.6D-13, -4.4D-13, 7.9D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.148432 5 Br s 425 -1.148432 7 Br s - 15 1.086410 1 C py 72 1.086410 2 C py - 18 1.070812 1 C py 75 1.070812 2 C py - 200 -0.999361 4 Br s 500 0.999361 8 Br s - 166 -0.887617 3 Br d 2 391 0.887617 6 Br d 2 - - Vector 461 Occ=0.000000D+00 E= 5.048831D+00 Symmetry=eu - MO Center= -5.7D-13, 4.0D-13, 4.9D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.240029 3 Br s 350 -1.240029 6 Br s - 14 1.086410 1 C px 71 1.086410 2 C px - 17 1.070812 1 C px 74 1.070812 2 C px - 15 -0.853235 1 C py 72 -0.853235 2 C py - 18 -0.840985 1 C py 75 -0.840985 2 C py - - Vector 462 Occ=0.000000D+00 E= 5.088766D+00 Symmetry=a2g - MO Center= 2.8D-13, 2.1D-15, 9.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.735782 4 Br d -1 305 -0.735782 5 Br d 1 - 455 -0.735782 7 Br d 1 528 0.735782 8 Br d -1 - 233 -0.714446 4 Br d -1 310 0.714446 5 Br d 1 - 460 0.714446 7 Br d 1 533 -0.714446 8 Br d -1 - 153 -0.538630 3 Br d -1 155 0.538630 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.143210D+00 Symmetry=a2g - MO Center= 4.7D-13, 1.9D-13, 4.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.748608 3 Br d 2 386 0.748608 6 Br d 2 - 156 -0.675983 3 Br d 2 381 -0.675983 6 Br d 2 - 232 0.648313 4 Br d -2 307 -0.648313 5 Br d -2 - 457 -0.648313 7 Br d -2 532 0.648313 8 Br d -2 - 166 -0.640254 3 Br d 2 391 -0.640254 6 Br d 2 - - Vector 464 Occ=0.000000D+00 E= 5.190643D+00 Symmetry=eu - MO Center= 4.3D-13, 3.5D-13, 1.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.714680 5 Br d 1 460 0.714680 7 Br d 1 - 305 0.688577 5 Br d 1 455 -0.688577 7 Br d 1 - 159 -0.638574 3 Br d 0 384 0.638574 6 Br d 0 - 154 0.614675 3 Br d 0 379 -0.614675 6 Br d 0 - 233 -0.519210 4 Br d -1 533 0.519210 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.190643D+00 Symmetry=eu - MO Center= 4.8D-13, -1.1D-13, 4.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.641925 3 Br d -1 383 0.641925 6 Br d -1 - 233 -0.621991 4 Br d -1 533 0.621991 8 Br d -1 - 153 0.614972 3 Br d -1 309 0.615204 5 Br d 0 - 378 -0.614972 6 Br d -1 459 -0.615204 7 Br d 0 - 228 0.594804 4 Br d -1 304 -0.592179 5 Br d 0 - - Vector 466 Occ=0.000000D+00 E= 5.247658D+00 Symmetry=eg - MO Center= -9.4D-14, -9.1D-14, -1.6D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.506849 1 C d 1 90 1.506849 2 C d 1 - 30 0.736486 1 C d -2 87 0.736486 2 C d -2 - 302 -0.653421 5 Br d -2 452 -0.653421 7 Br d -2 - 307 0.627697 5 Br d -2 457 0.627697 7 Br d -2 - 17 0.615084 1 C px 74 -0.615084 2 C px - - Vector 467 Occ=0.000000D+00 E= 5.247658D+00 Symmetry=eg - MO Center= -2.0D-13, -2.2D-13, -3.5D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.506849 1 C d -1 88 1.506849 2 C d -1 - 34 -0.736486 1 C d 2 91 -0.736486 2 C d 2 - 227 -0.656556 4 Br d -2 527 -0.656556 8 Br d -2 - 274 -0.645996 5 Br s 424 -0.645996 7 Br s - 232 0.638077 4 Br d -2 532 0.638077 8 Br d -2 - - Vector 468 Occ=0.000000D+00 E= 5.271355D+00 Symmetry=a2u - MO Center= -2.7D-13, -1.1D-14, 1.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.291519 1 C s 63 -3.291519 2 C s - 7 -2.663515 1 C s 64 2.663515 2 C s - 16 2.339457 1 C pz 73 2.339457 2 C pz - 5 -1.120295 1 C s 62 1.120295 2 C s - 125 -0.998166 3 Br s 200 -0.998166 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.357234D+00 Symmetry=eg - MO Center= 7.5D-13, 1.5D-13, 3.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.528777 1 C d 1 90 2.528777 2 C d 1 - 234 -0.871827 4 Br d 0 534 -0.871827 8 Br d 0 - 229 0.761025 4 Br d 0 529 0.761025 8 Br d 0 - 199 0.746994 4 Br s 499 0.746994 8 Br s - 159 0.621737 3 Br d 0 384 0.621737 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.357234D+00 Symmetry=eg - MO Center= 7.3D-14, -2.0D-13, 6.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.528777 1 C d -1 88 2.528777 2 C d -1 - 309 -0.862310 5 Br d 0 459 -0.862310 7 Br d 0 - 304 0.752717 5 Br d 0 454 0.752717 7 Br d 0 - 274 0.738839 5 Br s 424 0.738839 7 Br s - 159 0.647739 3 Br d 0 384 0.647739 6 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.386601D+00 Symmetry=a1u - MO Center= 3.6D-13, 9.4D-14, -4.9D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.663260 3 Br d 2 386 0.663260 6 Br d 2 - 156 0.628547 3 Br d 2 381 -0.628547 6 Br d 2 - 232 -0.574400 4 Br d -2 307 0.574400 5 Br d -2 - 457 -0.574400 7 Br d -2 532 0.574400 8 Br d -2 - 227 0.544338 4 Br d -2 302 -0.544338 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.390181D+00 Symmetry=eu - MO Center= 8.3D-14, 2.4D-13, 1.1D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.619077 1 C d -2 87 -1.619077 2 C d -2 - 124 1.248816 3 Br s 349 -1.248816 6 Br s - 125 1.150929 3 Br s 350 -1.150929 6 Br s - 17 1.127408 1 C px 74 1.127408 2 C px - 199 -0.835038 4 Br s 499 0.835038 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.390181D+00 Symmetry=eu - MO Center= 1.2D-13, 3.4D-13, -2.5D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.619077 1 C d 2 91 -1.619077 2 C d 2 - 274 1.203114 5 Br s 424 -1.203114 7 Br s - 18 1.127408 1 C py 75 1.127408 2 C py - 275 1.108809 5 Br s 425 -1.108809 7 Br s - 199 -0.959900 4 Br s 499 0.959900 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.597506D+00 Symmetry=a2g - MO Center= 1.2D-13, 2.2D-14, 1.9D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.462229 1 C g -3 56 0.462229 1 C g 3 - 107 0.462229 2 C g -3 113 0.462229 2 C g 3 - 161 0.393612 3 Br d 2 386 0.393612 6 Br d 2 - 156 -0.369081 3 Br d 2 381 -0.369081 6 Br d 2 - 232 0.340878 4 Br d -2 307 -0.340878 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.615477D+00 Symmetry=eg - MO Center= 3.1D-13, 4.2D-13, -7.9D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -1.408662 4 Br s 499 -1.408662 8 Br s - 14 1.351102 1 C px 71 -1.351102 2 C px - 124 0.795869 3 Br s 349 0.795869 6 Br s - 213 0.691904 4 Br px 513 -0.691904 8 Br px - 198 0.639837 4 Br s 498 0.639837 8 Br s - - Vector 476 Occ=0.000000D+00 E= 5.615477D+00 Symmetry=eg - MO Center= 5.0D-14, 4.9D-14, -5.4D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.351102 1 C py 72 -1.351102 2 C py - 274 1.272787 5 Br s 424 1.272787 7 Br s - 124 -1.167088 3 Br s 349 -1.167088 6 Br s - 289 0.631889 5 Br py 439 -0.631889 7 Br py - 12 -0.622632 1 C py 69 0.622632 2 C py - - Vector 477 Occ=0.000000D+00 E= 5.681491D+00 Symmetry=a1g - MO Center= -9.3D-14, 3.1D-14, 3.3D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.509131 1 C pz 73 -1.509131 2 C pz - 7 -1.033512 1 C s 13 -1.037682 1 C pz - 64 -1.033512 2 C s 70 1.037682 2 C pz - 6 -0.980253 1 C s 63 -0.980253 2 C s - 5 0.727990 1 C s 62 0.727990 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.828431D+00 Symmetry=eu - MO Center= 9.3D-15, -1.5D-14, 3.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.802120 1 C py 72 2.802120 2 C py - 274 2.179525 5 Br s 424 -2.179525 7 Br s - 14 1.888578 1 C px 71 1.888578 2 C px - 199 -1.738925 4 Br s 499 1.738925 8 Br s - 31 1.532726 1 C d -1 88 -1.532726 2 C d -1 - - Vector 479 Occ=0.000000D+00 E= 5.828431D+00 Symmetry=eu - MO Center= 6.3D-14, -4.6D-14, 4.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.802120 1 C px 71 2.802120 2 C px - 124 2.262318 3 Br s 349 -2.262318 6 Br s - 15 -1.888578 1 C py 72 -1.888578 2 C py - 33 -1.532726 1 C d 1 90 1.532726 2 C d 1 - 199 -1.512730 4 Br s 499 1.512730 8 Br s - - Vector 480 Occ=0.000000D+00 E= 5.879276D+00 Symmetry=a2u - MO Center= 2.5D-14, -3.8D-16, 1.8D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.062100 1 C s 64 -7.062100 2 C s - 16 -6.300234 1 C pz 73 -6.300234 2 C pz - 6 3.585347 1 C s 63 -3.585347 2 C s - 32 2.014863 1 C d 0 89 -2.014863 2 C d 0 - 13 -1.523772 1 C pz 70 -1.523772 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.056197D+00 Symmetry=a1g - MO Center= -2.3D-13, -1.6D-13, 1.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.552000 1 C s 63 3.552000 2 C s - 16 2.576009 1 C pz 73 -2.576009 2 C pz - 7 -2.229259 1 C s 64 -2.229259 2 C s - 32 -1.662193 1 C d 0 89 -1.662193 2 C d 0 - 13 -1.277267 1 C pz 70 1.277267 2 C pz - - Vector 482 Occ=0.000000D+00 E= 6.065210D+00 Symmetry=eu - MO Center= 1.6D-13, 2.1D-13, -5.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.376057 5 Br s 424 -1.376057 7 Br s - 199 -1.097883 4 Br s 499 1.097883 8 Br s - 15 0.938214 1 C py 72 0.938214 2 C py - 273 -0.693824 5 Br s 423 0.693824 7 Br s - 289 0.680467 5 Br py 439 0.680467 7 Br py - - Vector 483 Occ=0.000000D+00 E= 6.065210D+00 Symmetry=eu - MO Center= 1.6D-13, -9.4D-14, 1.7D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.428330 3 Br s 349 -1.428330 6 Br s - 199 -0.955071 4 Br s 499 0.955071 8 Br s - 14 0.938214 1 C px 71 0.938214 2 C px - 123 -0.720180 3 Br s 348 0.720180 6 Br s - 51 -0.653214 1 C g -2 108 0.653214 2 C g -2 - - Vector 484 Occ=0.000000D+00 E= 6.130190D+00 Symmetry=eg - MO Center= -3.9D-14, 3.9D-15, -1.2D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.206568 1 C d 1 90 2.206568 2 C d 1 - 14 2.095470 1 C px 71 -2.095470 2 C px - 17 -1.034581 1 C px 74 1.034581 2 C px - 200 0.944008 4 Br s 500 0.944008 8 Br s - 199 -0.763350 4 Br s 499 -0.763350 8 Br s - - Vector 485 Occ=0.000000D+00 E= 6.130190D+00 Symmetry=eg - MO Center= 2.5D-16, 1.0D-14, -1.1D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -2.206568 1 C d -1 88 -2.206568 2 C d -1 - 15 2.095470 1 C py 72 -2.095470 2 C py - 18 -1.034581 1 C py 75 1.034581 2 C py - 275 -0.964009 5 Br s 425 -0.964009 7 Br s - 274 0.779524 5 Br s 424 0.779524 7 Br s - - Vector 486 Occ=0.000000D+00 E= 6.236054D+00 Symmetry=a2u - MO Center= 9.3D-14, -1.9D-14, -1.5D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.867062 1 C s 63 -5.867062 2 C s - 5 -1.861801 1 C s 62 1.861801 2 C s - 13 -1.375308 1 C pz 70 -1.375308 2 C pz - 45 -1.179262 1 C f 0 102 -1.179262 2 C f 0 - 32 1.069677 1 C d 0 89 -1.069677 2 C d 0 - - Vector 487 Occ=0.000000D+00 E= 6.290060D+00 Symmetry=eu - MO Center= 9.6D-15, -6.8D-15, 9.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.102179 1 C d -2 87 -1.102179 2 C d -2 - 28 -0.769422 1 C d 1 85 0.769422 2 C d 1 - 25 -0.737262 1 C d -2 82 0.737262 2 C d -2 - 23 0.655790 1 C d 1 80 -0.655790 2 C d 1 - 20 0.644692 1 C d -2 77 -0.644692 2 C d -2 - - Vector 488 Occ=0.000000D+00 E= 6.290060D+00 Symmetry=eu - MO Center= -6.0D-15, -1.2D-15, 1.2D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.102179 1 C d 2 91 -1.102179 2 C d 2 - 26 0.769422 1 C d -1 83 -0.769422 2 C d -1 - 29 -0.737262 1 C d 2 86 0.737262 2 C d 2 - 21 -0.655790 1 C d -1 78 0.655790 2 C d -1 - 24 0.644692 1 C d 2 81 -0.644692 2 C d 2 - - Vector 489 Occ=0.000000D+00 E= 6.370674D+00 Symmetry=a1g - MO Center= 2.1D-14, -1.3D-14, 6.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.932004 1 C d 0 89 -1.932004 2 C d 0 - 16 1.763476 1 C pz 73 -1.763476 2 C pz - 13 -1.580777 1 C pz 70 1.580777 2 C pz - 6 1.466428 1 C s 63 1.466428 2 C s - 45 1.121197 1 C f 0 102 -1.121197 2 C f 0 - - Vector 490 Occ=0.000000D+00 E= 6.492565D+00 Symmetry=a2u - MO Center= -7.7D-15, 4.3D-15, -7.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.599831 1 C pz 73 4.599831 2 C pz - 13 -1.582807 1 C pz 70 -1.582807 2 C pz - 32 -1.406364 1 C d 0 89 1.406364 2 C d 0 - 27 1.072805 1 C d 0 84 -1.072805 2 C d 0 - 45 -1.047092 1 C f 0 102 -1.047092 2 C f 0 - - Vector 491 Occ=0.000000D+00 E= 6.496553D+00 Symmetry=eg - MO Center= -9.9D-15, 5.0D-15, -1.1D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.573581 1 C d 1 90 1.573581 2 C d 1 - 46 -1.282891 1 C f 1 103 1.282891 2 C f 1 - 31 1.173041 1 C d -1 88 1.173041 2 C d -1 - 44 -0.956343 1 C f -1 101 0.956343 2 C f -1 - 11 0.798983 1 C px 68 -0.798983 2 C px - - Vector 492 Occ=0.000000D+00 E= 6.496553D+00 Symmetry=eg - MO Center= -1.3D-14, -1.4D-14, -6.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.573581 1 C d -1 88 1.573581 2 C d -1 - 44 -1.282891 1 C f -1 101 1.282891 2 C f -1 - 33 -1.173041 1 C d 1 90 -1.173041 2 C d 1 - 46 0.956343 1 C f 1 103 -0.956343 2 C f 1 - 12 -0.798983 1 C py 69 0.798983 2 C py - - Vector 493 Occ=0.000000D+00 E= 6.551532D+00 Symmetry=a1u - MO Center= 6.6D-14, -3.6D-14, -1.6D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.785765 1 C f -3 48 0.785765 1 C f 3 - 99 0.785765 2 C f -3 105 0.785765 2 C f 3 - 35 -0.623023 1 C f -3 41 -0.623023 1 C f 3 - 92 -0.623023 2 C f -3 98 -0.623023 2 C f 3 - 166 0.278751 3 Br d 2 391 -0.278751 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.602837D+00 Symmetry=eg - MO Center= -4.0D-14, -1.8D-15, 2.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.244519 1 C py 72 -2.244519 2 C py - 30 -1.242868 1 C d -2 87 -1.242868 2 C d -2 - 34 1.142307 1 C d 2 91 1.142307 2 C d 2 - 274 1.061442 5 Br s 424 1.061442 7 Br s - 18 -0.916637 1 C py 75 0.916637 2 C py - - Vector 495 Occ=0.000000D+00 E= 6.602837D+00 Symmetry=eg - MO Center= 4.2D-14, 2.8D-14, -7.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.244519 1 C px 71 -2.244519 2 C px - 34 1.242868 1 C d 2 91 1.242868 2 C d 2 - 30 1.142307 1 C d -2 87 1.142307 2 C d -2 - 199 -1.085698 4 Br s 499 -1.085698 8 Br s - 17 -0.916637 1 C px 74 0.916637 2 C px - - Vector 496 Occ=0.000000D+00 E= 6.670068D+00 Symmetry=a1g - MO Center= -4.3D-15, 1.8D-14, 4.6D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.347431 1 C s 63 2.347431 2 C s - 7 -2.319388 1 C s 64 -2.319388 2 C s - 5 -1.093669 1 C s 62 -1.093669 2 C s - 124 0.980080 3 Br s 199 0.980080 4 Br s - 274 0.980080 5 Br s 349 0.980080 6 Br s - - Vector 497 Occ=0.000000D+00 E= 6.719134D+00 Symmetry=a2u - MO Center= 3.6D-15, 1.4D-14, 1.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.917254 1 C pz 73 7.917254 2 C pz - 7 -6.469626 1 C s 64 6.469626 2 C s - 32 -3.010532 1 C d 0 89 3.010532 2 C d 0 - 6 -2.593436 1 C s 63 2.593436 2 C s - 124 -1.079568 3 Br s 199 -1.079568 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.788996D+00 Symmetry=eu - MO Center= 7.7D-15, -5.4D-15, -2.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.607113 1 C px 71 3.607113 2 C px - 124 2.365647 3 Br s 349 -2.365647 6 Br s - 199 -2.321639 4 Br s 499 2.321639 8 Br s - 30 2.295933 1 C d -2 87 -2.295933 2 C d -2 - 216 1.786038 4 Br px 516 1.786038 8 Br px - - Vector 499 Occ=0.000000D+00 E= 6.788996D+00 Symmetry=eu - MO Center= 7.9D-15, 3.8D-14, 5.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.607113 1 C py 72 3.607113 2 C py - 274 2.706206 5 Br s 424 -2.706206 7 Br s - 34 2.295933 1 C d 2 91 -2.295933 2 C d 2 - 292 2.056872 5 Br py 442 2.056872 7 Br py - 275 1.648644 5 Br s 425 -1.648644 7 Br s - - Vector 500 Occ=0.000000D+00 E= 6.858751D+00 Symmetry=a2g - MO Center= 2.8D-14, -1.3D-14, 1.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.987233 1 C f -3 48 0.987233 1 C f 3 - 99 -0.987233 2 C f -3 105 -0.987233 2 C f 3 - 35 -0.683761 1 C f -3 41 -0.683761 1 C f 3 - 92 0.683761 2 C f -3 98 0.683761 2 C f 3 - 217 -0.335707 4 Br py 291 -0.335707 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.972234D+00 Symmetry=eu - MO Center= -9.5D-14, -1.3D-13, -7.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.074648 3 Br s 350 -1.074648 6 Br s - 25 1.052005 1 C d -2 82 -1.052005 2 C d -2 - 200 -1.050910 4 Br s 500 1.050910 8 Br s - 28 -0.932424 1 C d 1 85 0.932424 2 C d 1 - 14 0.729834 1 C px 71 0.729834 2 C px - - Vector 502 Occ=0.000000D+00 E= 6.972234D+00 Symmetry=eu - MO Center= -5.3D-14, 5.0D-14, -6.0D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.227191 5 Br s 425 -1.227191 7 Br s - 29 1.052005 1 C d 2 86 -1.052005 2 C d 2 - 26 0.932424 1 C d -1 83 -0.932424 2 C d -1 - 292 0.791544 5 Br py 442 0.791544 7 Br py - 15 0.729834 1 C py 72 0.729834 2 C py - - Vector 503 Occ=0.000000D+00 E= 7.036214D+00 Symmetry=eu - MO Center= 4.3D-14, 4.7D-14, 1.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.828939 1 C f 2 104 0.828939 2 C f 2 - 34 -0.740701 1 C d 2 91 0.740701 2 C d 2 - 200 0.726567 4 Br s 500 -0.726567 8 Br s - 46 -0.713039 1 C f 1 103 -0.713039 2 C f 1 - 275 -0.687511 5 Br s 425 0.687511 7 Br s - - Vector 504 Occ=0.000000D+00 E= 7.036214D+00 Symmetry=eu - MO Center= -9.5D-15, 5.9D-14, 7.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.828939 1 C f -2 100 0.828939 2 C f -2 - 125 -0.816418 3 Br s 350 0.816418 6 Br s - 30 -0.740701 1 C d -2 87 0.740701 2 C d -2 - 44 -0.713039 1 C f -1 101 -0.713039 2 C f -1 - 143 0.670963 3 Br pz 368 0.670963 6 Br pz - - Vector 505 Occ=0.000000D+00 E= 7.057983D+00 Symmetry=eg - MO Center= 1.2D-13, 1.7D-13, 9.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.913387 1 C px 71 -2.913387 2 C px - 199 -1.919593 4 Br s 499 -1.919593 8 Br s - 124 1.696398 3 Br s 349 1.696398 6 Br s - 216 1.536775 4 Br px 516 -1.536775 8 Br px - 33 -1.409910 1 C d 1 90 -1.409910 2 C d 1 - - Vector 506 Occ=0.000000D+00 E= 7.057983D+00 Symmetry=eg - MO Center= 8.1D-14, -2.8D-14, -1.7D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.913387 1 C py 72 -2.913387 2 C py - 274 2.087693 5 Br s 424 2.087693 7 Br s - 292 1.692750 5 Br py 442 -1.692750 7 Br py - 275 1.453027 5 Br s 425 1.453027 7 Br s - 31 1.409910 1 C d -1 88 1.409910 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.261743D+00 Symmetry=a1g - MO Center= 8.6D-14, -2.4D-14, 2.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.683109 1 C s 63 6.683109 2 C s - 16 4.516845 1 C pz 73 -4.516845 2 C pz - 32 -2.559920 1 C d 0 89 -2.559920 2 C d 0 - 13 -2.132880 1 C pz 70 2.132880 2 C pz - 5 -1.551440 1 C s 62 -1.551440 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.697730D+00 Symmetry=eg - MO Center= -1.2D-14, 4.2D-14, 3.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.500902 1 C d -1 83 1.500902 2 C d -1 - 44 -1.241208 1 C f -1 101 1.241208 2 C f -1 - 28 1.147948 1 C d 1 85 1.147948 2 C d 1 - 46 -0.949324 1 C f 1 103 0.949324 2 C f 1 - 21 -0.776425 1 C d -1 78 -0.776425 2 C d -1 - - Vector 509 Occ=0.000000D+00 E= 7.697730D+00 Symmetry=eg - MO Center= 8.5D-15, 1.1D-14, 3.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.500902 1 C d 1 85 1.500902 2 C d 1 - 46 -1.241208 1 C f 1 103 1.241208 2 C f 1 - 26 -1.147948 1 C d -1 83 -1.147948 2 C d -1 - 44 0.949324 1 C f -1 101 -0.949324 2 C f -1 - 23 -0.776425 1 C d 1 80 -0.776425 2 C d 1 - - Vector 510 Occ=0.000000D+00 E= 8.144384D+00 Symmetry=a1g - MO Center= -7.8D-14, 1.1D-14, -2.3D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.886933 1 C s 64 4.886933 2 C s - 122 -3.515062 3 Br s 197 -3.515062 4 Br s - 272 -3.515062 5 Br s 347 -3.515062 6 Br s - 422 -3.515062 7 Br s 497 -3.515062 8 Br s - 123 3.393781 3 Br s 198 3.393781 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.221360D+00 Symmetry=a2u - MO Center= 5.0D-15, -4.3D-14, 2.2D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.253945 1 C pz 73 10.253945 2 C pz - 6 -6.293660 1 C s 63 6.293660 2 C s - 7 -3.545530 1 C s 64 3.545530 2 C s - 123 3.484386 3 Br s 198 3.484386 4 Br s - 273 3.484386 5 Br s 348 -3.484386 6 Br s - - Vector 512 Occ=0.000000D+00 E= 8.364300D+00 Symmetry=eg - MO Center= -3.2D-12, -7.6D-12, -1.4D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.174536 1 C px 71 -7.174536 2 C px - 123 -5.874718 3 Br s 348 -5.874718 6 Br s - 198 5.180186 4 Br s 498 5.180186 8 Br s - 124 5.104692 3 Br s 349 5.104692 6 Br s - 122 4.951087 3 Br s 347 4.951087 6 Br s - - Vector 513 Occ=0.000000D+00 E= 8.364300D+00 Symmetry=eg - MO Center= -4.8D-14, 9.1D-15, -9.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.174536 1 C py 72 -7.174536 2 C py - 273 -6.382551 5 Br s 423 -6.382551 7 Br s - 274 5.545962 5 Br s 424 5.545962 7 Br s - 272 5.379078 5 Br s 422 5.379078 7 Br s - 292 4.915365 5 Br py 442 -4.915365 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.520900D+00 Symmetry=eu - MO Center= 4.5D-12, 5.8D-12, 1.0D-11, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.000089 1 C px 71 9.000089 2 C px - 198 6.888842 4 Br s 498 -6.888842 8 Br s - 216 6.245711 4 Br px 516 6.245711 8 Br px - 199 -6.063168 4 Br s 499 6.063168 8 Br s - 197 -5.521632 4 Br s 497 5.521632 8 Br s - - Vector 515 Occ=0.000000D+00 E= 8.520900D+00 Symmetry=eu - MO Center= -3.6D-12, 2.6D-12, 3.9D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.000089 1 C py 72 9.000089 2 C py - 273 -6.113556 5 Br s 423 6.113556 7 Br s - 123 5.818268 3 Br s 348 -5.818268 6 Br s - 292 5.508128 5 Br py 442 5.508128 7 Br py - 274 5.380805 5 Br s 424 -5.380805 7 Br s - - Vector 516 Occ=0.000000D+00 E= 8.573724D+00 Symmetry=a2u - MO Center= 2.1D-12, -8.1D-13, -2.0D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.656736 1 C s 63 -18.656736 2 C s - 7 9.281694 1 C s 64 -9.281694 2 C s - 5 -8.543051 1 C s 62 8.543051 2 C s - 13 -5.350556 1 C pz 70 -5.350556 2 C pz - 27 3.299428 1 C d 0 84 -3.299428 2 C d 0 - - Vector 517 Occ=0.000000D+00 E= 8.939820D+00 Symmetry=a2u - MO Center= 2.0D-13, -6.5D-14, -2.5D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.979518 1 C s 63 -5.979518 2 C s - 5 -5.124785 1 C s 62 5.124785 2 C s - 4 3.155189 1 C s 61 -3.155189 2 C s - 16 2.073919 1 C pz 73 2.073919 2 C pz - 216 1.826483 4 Br px 292 -1.826483 5 Br py - - Vector 518 Occ=0.000000D+00 E= 9.227560D+00 Symmetry=a1g - MO Center= 4.6D-14, 2.5D-14, -7.2D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.054172 1 C s 63 -8.054172 2 C s - 5 7.656081 1 C s 62 7.656081 2 C s - 7 -4.929326 1 C s 64 -4.929326 2 C s - 4 -3.919078 1 C s 61 -3.919078 2 C s - 216 -2.397595 4 Br px 292 2.397595 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.346920D+01 Symmetry=eg - MO Center= 1.2D-12, 3.6D-13, 1.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 2.334003 4 Br py 508 -2.334003 8 Br py - 211 -2.144489 4 Br py 511 2.144489 8 Br py - 214 1.203272 4 Br py 284 -1.208362 5 Br pz - 434 1.208362 7 Br pz 514 -1.203272 8 Br py - 132 1.195861 3 Br px 205 -1.193275 4 Br py - - Vector 520 Occ=0.000000D+00 E= 1.346920D+01 Symmetry=eg - MO Center= 5.0D-14, -4.2D-14, -7.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.018777 5 Br px 432 -2.018777 7 Br px - 285 -1.854600 5 Br px 435 1.854600 7 Br px - 133 1.623293 3 Br py 358 -1.623293 6 Br py - 136 -1.492387 3 Br py 361 1.492387 6 Br py - 209 1.362407 4 Br pz 509 -1.362407 8 Br pz - - Vector 521 Occ=0.000000D+00 E= 1.348496D+01 Symmetry=a1g - MO Center= 2.3D-14, -1.8D-15, -4.4D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.833278 3 Br pz 209 1.833278 4 Br pz - 284 1.833278 5 Br pz 359 -1.833278 6 Br pz - 434 -1.833278 7 Br pz 509 -1.833278 8 Br pz - 137 -1.696757 3 Br pz 212 -1.696757 4 Br pz - 287 -1.696757 5 Br pz 362 1.696757 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.352943D+01 Symmetry=eu - MO Center= -1.6D-13, 6.5D-14, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.975793 3 Br pz 359 1.975793 6 Br pz - 137 -1.833383 3 Br pz 362 -1.833383 6 Br pz - 282 -1.657576 5 Br px 432 -1.657576 7 Br px - 285 1.535908 5 Br px 435 1.535908 7 Br px - 208 1.427819 4 Br py 508 1.427819 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.352943D+01 Symmetry=eu - MO Center= 1.2D-12, -2.3D-12, 1.3D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.903484 5 Br pz 434 1.903484 7 Br pz - 287 -1.766287 5 Br pz 437 -1.766287 7 Br pz - 209 -1.518689 4 Br pz 509 -1.518689 8 Br pz - 212 1.409226 4 Br pz 512 1.409226 8 Br pz - 132 -1.332550 3 Br px 357 -1.332550 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.353762D+01 Symmetry=a1u - MO Center= -1.2D-12, -2.2D-13, 1.1D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.942438 4 Br py 282 1.942438 5 Br px - 432 1.942438 7 Br px 508 1.942438 8 Br py - 211 -1.805397 4 Br py 285 -1.805397 5 Br px - 435 -1.805397 7 Br px 511 -1.805397 8 Br py - 132 -1.421963 3 Br px 133 -1.421963 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.356107D+01 Symmetry=eu - MO Center= 9.8D-14, -5.0D-14, 4.5D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.021585 5 Br px 432 2.021585 7 Br px - 285 -1.897327 5 Br px 435 -1.897327 7 Br px - 134 1.625587 3 Br pz 359 1.625587 6 Br pz - 208 -1.556723 4 Br py 508 -1.556723 8 Br py - 137 -1.523534 3 Br pz 362 -1.523534 6 Br pz - - Vector 526 Occ=0.000000D+00 E= 1.356107D+01 Symmetry=eu - MO Center= 8.6D-15, 1.1D-13, 5.3D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.645065 3 Br py 358 1.645065 6 Br py - 284 1.566094 5 Br pz 434 1.566094 7 Br pz - 136 -1.543449 3 Br py 208 1.541902 4 Br py - 361 -1.543449 6 Br py 508 1.541902 8 Br py - 132 1.497162 3 Br px 357 1.497162 6 Br px - - Vector 527 Occ=0.000000D+00 E= 1.361369D+01 Symmetry=a2u - MO Center= 3.2D-14, -2.3D-13, -2.6D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.324338 1 C s 64 -3.324338 2 C s - 134 1.805239 3 Br pz 209 1.805239 4 Br pz - 284 1.805239 5 Br pz 359 1.805239 6 Br pz - 434 1.805239 7 Br pz 509 1.805239 8 Br pz - 137 -1.699127 3 Br pz 212 -1.699127 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.361696D+01 Symmetry=a2g - MO Center= -7.5D-13, 6.4D-13, 2.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.961988 4 Br py 282 1.961988 5 Br px - 432 -1.961988 7 Br px 508 -1.961988 8 Br py - 211 -1.850213 4 Br py 285 -1.850213 5 Br px - 435 1.850213 7 Br px 511 1.850213 8 Br py - 132 -1.436275 3 Br px 133 -1.436275 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.361710D+01 Symmetry=eg - MO Center= 4.7D-13, 2.5D-13, -2.7D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.227934 3 Br pz 359 -2.227934 6 Br pz - 137 -2.096881 3 Br pz 362 2.096881 6 Br pz - 209 -1.318193 4 Br pz 509 1.318193 8 Br pz - 140 1.236003 3 Br pz 212 1.240654 4 Br pz - 365 -1.236003 6 Br pz 512 -1.240654 8 Br pz - - Vector 530 Occ=0.000000D+00 E= 1.361710D+01 Symmetry=eg - MO Center= -8.4D-13, 1.5D-12, -1.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 2.047357 5 Br pz 434 -2.047357 7 Br pz - 287 -1.926927 5 Br pz 437 1.926927 7 Br pz - 209 -1.811537 4 Br pz 509 1.811537 8 Br pz - 212 1.704978 4 Br pz 512 -1.704978 8 Br pz - 290 1.135824 5 Br pz 440 -1.135824 7 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.398360D+01 Symmetry=a2u - MO Center= -2.0D-14, -2.1D-14, 1.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -1.873586 4 Br px 286 1.873586 5 Br py - 436 1.873586 7 Br py 510 -1.873586 8 Br px - 6 1.862394 1 C s 63 -1.862394 2 C s - 207 1.837082 4 Br px 283 -1.837082 5 Br py - 433 -1.837082 7 Br py 507 1.837082 8 Br px - - Vector 532 Occ=0.000000D+00 E= 1.399832D+01 Symmetry=a1g - MO Center= 1.4D-14, -8.1D-14, 4.8D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.577284 1 C s 64 2.577284 2 C s - 6 -2.154384 1 C s 63 -2.154384 2 C s - 210 1.965225 4 Br px 286 -1.965225 5 Br py - 436 1.965225 7 Br py 510 -1.965225 8 Br px - 207 -1.901291 4 Br px 283 1.901291 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.406398D+01 Symmetry=eu - MO Center= -3.4D-14, -3.3D-14, 6.0D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.825142 5 Br s 425 -2.825142 7 Br s - 286 2.646627 5 Br py 436 2.646627 7 Br py - 283 -2.537466 5 Br py 433 -2.537466 7 Br py - 200 -2.254031 4 Br s 500 2.254031 8 Br s - 210 2.089137 4 Br px 510 2.089137 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.406398D+01 Symmetry=eu - MO Center= 9.2D-12, -1.3D-11, -2.5D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.932462 3 Br s 350 -2.932462 6 Br s - 135 2.054623 3 Br px 360 2.054623 6 Br px - 136 -1.995489 3 Br py 361 -1.995489 6 Br py - 132 -1.971949 3 Br px 357 -1.971949 6 Br px - 200 -1.960827 4 Br s 500 1.960827 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.408953D+01 Symmetry=eg - MO Center= 2.4D-12, 1.0D-11, 1.3D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.755039 4 Br px 510 2.755039 8 Br px - 200 2.721868 4 Br s 500 2.721868 8 Br s - 207 2.642837 4 Br px 507 -2.642837 8 Br px - 213 2.129429 4 Br px 513 -2.129429 8 Br px - 216 -2.068688 4 Br px 516 2.068688 8 Br px - - Vector 536 Occ=0.000000D+00 E= 1.408953D+01 Symmetry=eg - MO Center= -1.2D-11, 2.7D-12, 1.1D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 2.698103 5 Br py 436 -2.698103 7 Br py - 275 2.668561 5 Br s 425 2.668561 7 Br s - 283 -2.588249 5 Br py 433 2.588249 7 Br py - 289 -2.084927 5 Br py 439 2.084927 7 Br py - 125 -2.045853 3 Br s 350 -2.045853 6 Br s - - Vector 537 Occ=0.000000D+00 E= 2.793509D+01 Symmetry=a1g - MO Center= -8.8D-16, 7.4D-16, 3.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.275642 1 C s 63 4.275642 2 C s - 5 -3.856754 1 C s 62 -3.856754 2 C s - 4 3.717914 1 C s 61 3.717914 2 C s - 3 -3.616636 1 C s 60 -3.616636 2 C s - 2 1.461549 1 C s 59 1.461549 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.803881D+01 Symmetry=a2u - MO Center= 3.8D-15, -8.2D-16, -3.7D-14, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.841986 1 C s 63 -6.841986 2 C s - 5 -4.331249 1 C s 62 4.331249 2 C s - 4 3.780532 1 C s 61 -3.780532 2 C s - 3 -3.694507 1 C s 60 3.694507 2 C s - 7 3.528423 1 C s 64 -3.528423 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.905801D+01 Symmetry=a1g - MO Center= 3.5D-15, -9.9D-15, 4.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -4.988468 3 Br s 196 -4.988468 4 Br s - 271 -4.988468 5 Br s 346 -4.988468 6 Br s - 421 -4.988468 7 Br s 496 -4.988468 8 Br s - 120 4.909818 3 Br s 195 4.909818 4 Br s - 270 4.909818 5 Br s 345 4.909818 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.916553D+01 Symmetry=a2u - MO Center= 1.3D-14, -1.8D-14, 2.8D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.144907 3 Br s 196 -5.144907 4 Br s - 271 -5.144907 5 Br s 346 5.144907 6 Br s - 421 5.144907 7 Br s 496 5.144907 8 Br s - 120 5.036781 3 Br s 195 5.036781 4 Br s - 270 5.036781 5 Br s 345 -5.036781 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.921043D+01 Symmetry=eg - MO Center= -5.6D-15, -1.2D-14, -2.6D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.294066 3 Br s 346 -7.294066 6 Br s - 120 7.129357 3 Br s 345 7.129357 6 Br s - 122 4.505265 3 Br s 347 4.505265 6 Br s - 271 4.130572 5 Br s 421 4.130572 7 Br s - 270 -4.037298 5 Br s 420 -4.037298 7 Br s - - Vector 542 Occ=0.000000D+00 E= 2.921043D+01 Symmetry=eg - MO Center= -2.0D-13, 3.4D-13, -5.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -6.596018 4 Br s 496 -6.596018 8 Br s - 195 6.447071 4 Br s 495 6.447071 8 Br s - 271 6.037676 5 Br s 421 6.037676 7 Br s - 270 -5.901337 5 Br s 420 -5.901337 7 Br s - 197 4.074107 4 Br s 497 4.074107 8 Br s - - Vector 543 Occ=0.000000D+00 E= 2.932431D+01 Symmetry=eu - MO Center= 2.4D-13, -2.7D-13, 5.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.992036 5 Br s 421 6.992036 7 Br s - 270 6.794342 5 Br s 420 -6.794342 7 Br s - 196 5.578550 4 Br s 496 -5.578550 8 Br s - 195 -5.420821 4 Br s 495 5.420821 8 Br s - 272 4.378671 5 Br s 422 -4.378671 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.932431D+01 Symmetry=eu - MO Center= -1.4D-14, -3.1D-14, -7.4D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.257631 3 Br s 346 7.257631 6 Br s - 120 7.052428 3 Br s 345 -7.052428 6 Br s - 196 4.852930 4 Br s 496 -4.852930 8 Br s - 195 -4.715718 4 Br s 495 4.715718 8 Br s - 122 4.544996 3 Br s 347 -4.544996 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.454875D+01 Symmetry=a1g - MO Center= 5.9D-12, -5.1D-12, -1.3D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.835708 3 Br s 194 5.835708 4 Br s - 269 5.835708 5 Br s 344 5.835708 6 Br s - 419 5.835708 7 Br s 494 5.835708 8 Br s - 120 -5.428609 3 Br s 195 -5.428609 4 Br s - 270 -5.428609 5 Br s 345 -5.428609 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.469732D+01 Symmetry=a2u - MO Center= 2.7D-15, -1.2D-14, 1.3D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854683 3 Br s 194 5.854683 4 Br s - 269 5.854683 5 Br s 344 -5.854683 6 Br s - 419 -5.854683 7 Br s 494 -5.854683 8 Br s - 120 -5.466835 3 Br s 195 -5.466835 4 Br s - 270 -5.466835 5 Br s 345 5.466835 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.474079D+01 Symmetry=eg - MO Center= 7.8D-15, -2.5D-14, 1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.254047 5 Br s 419 8.254047 7 Br s - 270 -7.715042 5 Br s 420 -7.715042 7 Br s - 271 5.045256 5 Br s 421 5.045256 7 Br s - 119 -4.767300 3 Br s 344 -4.767300 6 Br s - 268 -4.717471 5 Br s 418 -4.717471 7 Br s - - Vector 548 Occ=0.000000D+00 E= 9.474079D+01 Symmetry=eg - MO Center= 1.1D-14, 7.2D-15, -1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 7.517878 4 Br s 494 7.517878 8 Br s - 195 -7.026947 4 Br s 495 -7.026947 8 Br s - 119 -6.778550 3 Br s 344 -6.778550 6 Br s - 120 6.335898 3 Br s 345 6.335898 6 Br s - 196 4.595276 4 Br s 496 4.595276 8 Br s - - Vector 549 Occ=0.000000D+00 E= 9.484428D+01 Symmetry=eu - MO Center= -9.2D-13, 5.9D-12, 3.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.613650 5 Br s 419 -7.613650 7 Br s - 270 -7.134880 5 Br s 420 7.134880 7 Br s - 119 -6.680823 3 Br s 344 6.680823 6 Br s - 120 6.260712 3 Br s 345 -6.260712 6 Br s - 271 4.693595 5 Br s 421 -4.693595 7 Br s - - Vector 550 Occ=0.000000D+00 E= 9.484428D+01 Symmetry=eu - MO Center= -5.0D-12, -7.3D-13, 2.7D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.252918 4 Br s 494 -8.252918 8 Br s - 195 -7.733948 4 Br s 495 7.733948 8 Br s - 196 5.087686 4 Br s 496 -5.087686 8 Br s - 119 -4.934311 3 Br s 344 4.934311 6 Br s - 193 -4.711352 4 Br s 493 4.711352 8 Br s - - Vector 551 Occ=0.000000D+00 E= 1.487061D+02 Symmetry=a1g - MO Center= -5.6D-16, 1.9D-16, 2.9D-12, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.165789 1 C s 59 6.165789 2 C s - 1 -5.445580 1 C s 58 -5.445580 2 C s - 6 1.939922 1 C s 63 1.939922 2 C s - 3 -1.731813 1 C s 60 -1.731813 2 C s - 5 -1.703124 1 C s 62 -1.703124 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.487442D+02 Symmetry=a2u - MO Center= 2.1D-17, 5.8D-16, -2.9D-12, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.167023 1 C s 59 -6.167023 2 C s - 1 -5.446113 1 C s 58 5.446113 2 C s - 6 2.999891 1 C s 63 -2.999891 2 C s - 5 -1.870099 1 C s 62 1.870099 2 C s - 3 -1.730734 1 C s 60 1.730734 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.212214D+02 Symmetry=a1g - MO Center= 3.7D-11, -5.2D-11, 5.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.475122 3 Br s 194 -4.475122 4 Br s - 269 -4.475122 5 Br s 344 -4.475122 6 Br s - 419 -4.475122 7 Br s 494 -4.475122 8 Br s - 118 4.316345 3 Br s 193 4.316345 4 Br s - 268 4.316345 5 Br s 343 4.316345 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.213625D+02 Symmetry=a2u - MO Center= 4.4D-11, -3.0D-10, -5.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.489817 3 Br s 194 -4.489817 4 Br s - 269 -4.489817 5 Br s 344 4.489817 6 Br s - 419 4.489817 7 Br s 494 4.489817 8 Br s - 118 4.322977 3 Br s 193 4.322977 4 Br s - 268 4.322977 5 Br s 343 -4.322977 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.214018D+02 Symmetry=eg - MO Center= -1.3D-10, 8.6D-11, -1.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.329784 3 Br s 344 -6.329784 6 Br s - 118 6.091724 3 Br s 343 6.091724 6 Br s - 120 4.481914 3 Br s 345 4.481914 6 Br s - 117 -3.894057 3 Br s 342 -3.894057 6 Br s - 194 3.656469 4 Br s 494 3.656469 8 Br s - - Vector 556 Occ=0.000000D+00 E= 3.214018D+02 Symmetry=eg - MO Center= 1.3D-10, 1.6D-10, 1.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -5.765566 5 Br s 419 -5.765566 7 Br s - 268 5.548726 5 Br s 418 5.548726 7 Br s - 194 5.197941 4 Br s 494 5.197941 8 Br s - 193 -5.002450 4 Br s 493 -5.002450 8 Br s - 270 4.082409 5 Br s 420 4.082409 7 Br s - - Vector 557 Occ=0.000000D+00 E= 3.214988D+02 Symmetry=eu - MO Center= -4.2D-11, 4.6D-11, 4.1D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.304676 5 Br s 419 6.304676 7 Br s - 268 6.060333 5 Br s 418 -6.060333 7 Br s - 270 4.475817 5 Br s 420 -4.475817 7 Br s - 119 3.937037 3 Br s 344 -3.937037 6 Br s - 267 -3.871404 5 Br s 417 3.871404 7 Br s - - Vector 558 Occ=0.000000D+00 E= 3.214988D+02 Symmetry=eu - MO Center= -4.4D-11, 6.7D-11, 8.3D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -5.913056 4 Br s 494 5.913056 8 Br s - 193 5.683891 4 Br s 493 -5.683891 8 Br s - 119 5.006964 3 Br s 344 -5.006964 6 Br s - 118 -4.812915 3 Br s 343 4.812915 6 Br s - 195 4.197797 4 Br s 495 -4.197797 8 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819947D+03 Symmetry=a1g - MO Center= 2.6D-15, -6.1D-15, -1.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775956 3 Br s 191 3.775956 4 Br s - 266 3.775956 5 Br s 341 3.775956 6 Br s - 416 3.775956 7 Br s 491 3.775956 8 Br s - 117 -2.900377 3 Br s 192 -2.900377 4 Br s - 267 -2.900377 5 Br s 342 -2.900377 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.820209D+03 Symmetry=a2u - MO Center= 2.8D-10, 5.5D-10, 9.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776605 3 Br s 191 3.776605 4 Br s - 266 3.776605 5 Br s 341 -3.776605 6 Br s - 416 -3.776605 7 Br s 491 -3.776605 8 Br s - 117 -2.901954 3 Br s 192 -2.901954 4 Br s - 267 -2.901954 5 Br s 342 2.901954 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.820281D+03 Symmetry=eg - MO Center= -2.0D-10, 2.7D-11, -1.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 4.922262 4 Br s 491 4.922262 8 Br s - 116 -4.256847 3 Br s 341 -4.256847 6 Br s - 192 -3.782661 4 Br s 492 -3.782661 8 Br s - 193 3.581505 4 Br s 493 3.581505 8 Br s - 117 3.271302 3 Br s 194 -3.266073 4 Br s - - Vector 562 Occ=0.000000D+00 E= 1.820281D+03 Symmetry=eg - MO Center= -7.9D-11, -5.8D-10, -5.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.299561 5 Br s 416 5.299561 7 Br s - 267 -4.072607 5 Br s 417 -4.072607 7 Br s - 268 3.856033 5 Br s 418 3.856033 7 Br s - 269 -3.516423 5 Br s 419 -3.516423 7 Br s - 116 -3.226047 3 Br s 341 -3.226047 6 Br s - - Vector 563 Occ=0.000000D+00 E= 1.820459D+03 Symmetry=eu - MO Center= 3.1D-13, 7.3D-13, 1.3D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 -4.764550 4 Br s 491 4.764550 8 Br s - 116 4.474018 3 Br s 341 -4.474018 6 Br s - 192 3.662389 4 Br s 492 -3.662389 8 Br s - 193 -3.469994 4 Br s 493 3.469994 8 Br s - 117 -3.439065 3 Br s 342 3.439065 6 Br s - - Vector 564 Occ=0.000000D+00 E= 1.820459D+03 Symmetry=eu - MO Center= -6.7D-13, 2.7D-13, -6.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.333890 5 Br s 416 -5.333890 7 Br s - 267 -4.100027 5 Br s 417 4.100027 7 Br s - 268 3.884641 5 Br s 418 -3.884641 7 Br s - 269 -3.546758 5 Br s 419 3.546758 7 Br s - 265 -3.197390 5 Br s 415 3.197390 7 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eu + MO Center= 0.0D+00, 5.0D-16, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575163 3 Br s 207 -0.575163 6 Br s + 111 -0.312690 4 Br s 303 0.312690 8 Br s + 159 -0.262473 5 Br s 255 0.262473 7 Br s + + Vector 2 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eu + MO Center= -2.2D-16, -1.2D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512602 5 Br s 255 0.512602 7 Br s + 111 0.483609 4 Br s 303 -0.483609 8 Br s + 63 0.028993 3 Br s 207 -0.028993 6 Br s + + Vector 3 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=a1g + MO Center= -1.1D-16, 4.7D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407218 3 Br s 111 0.407218 4 Br s + 159 0.407218 5 Br s 207 0.407218 6 Br s + 255 0.407218 7 Br s 303 0.407218 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=a2u + MO Center= 3.3D-16, -4.6D-16, -7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407218 3 Br s 111 0.407218 4 Br s + 159 0.407218 5 Br s 207 -0.407218 6 Br s + 255 -0.407218 7 Br s 303 -0.407218 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eg + MO Center= 2.8D-16, -6.9D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.543062 5 Br s 255 0.543062 7 Br s + 111 -0.437522 4 Br s 303 -0.437522 8 Br s + 63 -0.105540 3 Br s 207 -0.105540 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.817579D+02 Symmetry=eg + MO Center= 2.8D-16, -1.7D-16, -3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.566141 3 Br s 207 0.566141 6 Br s + 111 -0.374471 4 Br s 303 -0.374471 8 Br s + 159 -0.191670 5 Br s 255 -0.191670 7 Br s + + Vector 7 Occ=2.000000D+00 E=-6.197474D+01 Symmetry=eu + MO Center= -2.2D-16, -5.6D-16, 6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599745 3 Br s 208 -0.599745 6 Br s + 112 -0.326145 4 Br s 304 0.326145 8 Br s + 160 -0.273600 5 Br s 256 0.273600 7 Br s + 63 -0.187903 3 Br s 207 0.187903 6 Br s + 111 0.102183 4 Br s 303 -0.102183 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.197474D+01 Symmetry=eu + MO Center= 1.1D-16, 2.2D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534563 5 Br s 256 0.534563 7 Br s + 112 0.504226 4 Br s 304 -0.504226 8 Br s + 159 0.167481 5 Br s 255 -0.167481 7 Br s + 111 -0.157977 4 Br s 303 0.157977 8 Br s + 64 0.030337 3 Br s 208 -0.030337 6 Br s + + Vector 9 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=a1g + MO Center= -5.6D-17, -8.3D-17, -2.8D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424626 3 Br s 112 0.424626 4 Br s + 160 0.424626 5 Br s 208 0.424626 6 Br s + 256 0.424626 7 Br s 304 0.424626 8 Br s + 63 -0.133037 3 Br s 111 -0.133037 4 Br s + 159 -0.133037 5 Br s 207 -0.133037 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=a2u + MO Center= 3.9D-16, -1.2D-16, -8.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424618 3 Br s 112 0.424618 4 Br s + 160 0.424618 5 Br s 208 -0.424618 6 Br s + 256 -0.424618 7 Br s 304 -0.424618 8 Br s + 63 -0.133039 3 Br s 111 -0.133039 4 Br s + 159 -0.133039 5 Br s 207 0.133039 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=eg + MO Center= -1.1D-16, 1.1D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.582950 4 Br s 304 0.582950 8 Br s + 64 -0.416271 3 Br s 208 -0.416271 6 Br s + 111 -0.182649 4 Br s 303 -0.182649 8 Br s + 160 -0.166679 5 Br s 256 -0.166679 7 Br s + 63 0.130425 3 Br s 207 0.130425 6 Br s + + Vector 12 Occ=2.000000D+00 E=-6.197473D+01 Symmetry=eg + MO Center= -1.2D-16, 3.5D-17, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.576900 5 Br s 256 0.576900 7 Br s + 64 -0.432799 3 Br s 208 -0.432799 6 Br s + 159 -0.180754 5 Br s 255 -0.180754 7 Br s + 112 -0.144102 4 Br s 304 -0.144102 8 Br s + 63 0.135604 3 Br s 207 0.135604 6 Br s + + Vector 13 Occ=2.000000D+00 E=-5.581039D+01 Symmetry=a1g + MO Center= 5.6D-17, 1.1D-16, -6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365020 4 Br px 166 -0.365020 5 Br py + 262 0.365020 7 Br py 309 -0.365020 8 Br px + 69 -0.267213 3 Br px 70 0.267213 3 Br py + 213 0.267213 6 Br px 214 -0.267213 6 Br py + 71 0.147151 3 Br pz 119 0.147151 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.581038D+01 Symmetry=eu + MO Center= 4.2D-16, -7.8D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377519 3 Br px 70 -0.377592 3 Br py + 213 0.377519 6 Br px 214 -0.377592 6 Br py + 117 0.280160 4 Br px 309 0.280160 8 Br px + 166 -0.235131 5 Br py 262 -0.235131 7 Br py + 71 -0.207361 3 Br pz 215 -0.207361 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.581038D+01 Symmetry=eu + MO Center= 2.2D-16, 3.9D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459769 5 Br py 262 0.459769 7 Br py + 117 0.433803 4 Br px 309 0.433803 8 Br px + 167 -0.184805 5 Br pz 263 -0.184805 7 Br pz + 119 0.174356 4 Br pz 311 0.174356 8 Br pz + 165 0.122711 5 Br px 261 0.122711 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.581037D+01 Symmetry=a2u + MO Center= 1.5D-08, -2.6D-08, 8.7D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365516 4 Br px 166 -0.365516 5 Br py + 262 -0.365516 7 Br py 309 0.365516 8 Br px + 69 -0.267577 3 Br px 70 0.267577 3 Br py + 213 -0.267577 6 Br px 214 0.267577 6 Br py + 71 0.145850 3 Br pz 119 0.145850 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.581037D+01 Symmetry=eg + MO Center= -1.6D-08, 2.6D-08, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.368888 3 Br px 70 -0.368650 3 Br py + 213 -0.368888 6 Br px 214 0.368650 6 Br py + 166 -0.351873 5 Br py 262 0.351873 7 Br py + 71 -0.201225 3 Br pz 215 0.201225 6 Br pz + 117 0.151546 4 Br px 309 -0.151546 8 Br px + + Vector 18 Occ=2.000000D+00 E=-5.581037D+01 Symmetry=eg + MO Center= 1.1D-09, 6.6D-10, 5.7D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.494132 4 Br px 309 -0.494132 8 Br px + 166 0.378574 5 Br py 262 -0.378574 7 Br py + 119 0.197361 4 Br pz 311 -0.197361 8 Br pz + 167 -0.151171 5 Br pz 263 0.151171 7 Br pz + 118 0.132174 4 Br py 310 -0.132174 8 Br py + + Vector 19 Occ=2.000000D+00 E=-5.580544D+01 Symmetry=a1g + MO Center= 1.1D-16, -1.9D-16, -9.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377914 3 Br pz 119 0.377914 4 Br pz + 167 0.377914 5 Br pz 215 -0.377914 6 Br pz + 263 -0.377914 7 Br pz 311 -0.377914 8 Br pz + 117 -0.142161 4 Br px 166 0.142161 5 Br py + 262 -0.142161 7 Br py 309 0.142161 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.580543D+01 Symmetry=eu + MO Center= -4.2D-15, -6.8D-15, -3.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.532638 3 Br pz 215 0.532638 6 Br pz + 119 -0.289589 4 Br pz 311 -0.289589 8 Br pz + 167 -0.243049 5 Br pz 263 -0.243049 7 Br pz + 69 0.147763 3 Br px 213 0.147763 6 Br px + 70 -0.144908 3 Br py 214 -0.144908 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.580543D+01 Symmetry=eu + MO Center= 4.4D-16, -8.3D-16, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.474713 5 Br pz 263 -0.474713 7 Br pz + 119 0.447843 4 Br pz 311 0.447843 8 Br pz + 166 -0.173434 5 Br py 262 -0.173434 7 Br py + 117 -0.162445 4 Br px 309 -0.162445 8 Br px + 118 -0.066047 4 Br py 310 -0.066047 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.580542D+01 Symmetry=eg + MO Center= -5.7D-16, 1.7D-15, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.466273 3 Br pz 215 -0.466273 6 Br pz + 167 -0.460488 5 Br pz 263 0.460488 7 Br pz + 166 -0.171003 5 Br py 262 0.171003 7 Br py + 69 0.128817 3 Br px 213 -0.128817 6 Br px + 70 -0.125600 3 Br py 214 0.125600 6 Br py + + Vector 23 Occ=2.000000D+00 E=-5.580542D+01 Symmetry=eg + MO Center= -3.2D-15, -6.9D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.535066 4 Br pz 311 -0.535066 8 Br pz + 167 -0.272543 5 Br pz 263 0.272543 7 Br pz + 71 -0.262522 3 Br pz 215 0.262522 6 Br pz + 117 -0.199421 4 Br px 309 0.199421 8 Br px + 166 -0.102604 5 Br py 262 0.102604 7 Br py + + Vector 24 Occ=2.000000D+00 E=-5.580542D+01 Symmetry=a2u + MO Center= -1.3D-15, -5.3D-16, 5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378436 3 Br pz 119 0.378436 4 Br pz + 167 0.378436 5 Br pz 215 0.378436 6 Br pz + 263 0.378436 7 Br pz 311 0.378436 8 Br pz + 117 -0.140885 4 Br px 166 0.140885 5 Br py + 262 0.140885 7 Br py 309 -0.140885 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.580535D+01 Symmetry=eg + MO Center= -3.2D-15, -6.7D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.477620 5 Br px 261 -0.477620 7 Br px + 69 0.353828 3 Br px 70 0.352169 3 Br py + 213 -0.353828 6 Br px 214 -0.352169 6 Br py + 166 -0.126726 5 Br py 262 0.126726 7 Br py + + Vector 26 Occ=2.000000D+00 E=-5.580535D+01 Symmetry=eg + MO Center= 8.9D-16, -3.5D-15, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.553969 4 Br py 310 -0.553969 8 Br py + 165 -0.280698 5 Br px 261 0.280698 7 Br px + 70 0.201130 3 Br py 214 -0.201130 6 Br py + 69 0.198197 3 Br px 213 -0.198197 6 Br px + 117 -0.148457 4 Br px 309 0.148457 8 Br px + + Vector 27 Occ=2.000000D+00 E=-5.580535D+01 Symmetry=eu + MO Center= -2.4D-14, 1.5D-14, -5.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404544 3 Br px 70 0.403579 3 Br py + 213 0.404544 6 Br px 214 0.403579 6 Br py + 118 0.297156 4 Br py 310 0.297156 8 Br py + 165 0.248741 5 Br px 261 0.248741 7 Br px + 117 -0.091392 4 Br px 309 -0.091392 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.580535D+01 Symmetry=eu + MO Center= 1.2D-14, 1.7D-14, 6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493532 5 Br px 261 -0.493532 7 Br px + 118 0.465988 4 Br py 310 0.465988 8 Br py + 166 0.125854 5 Br py 262 0.125854 7 Br py + 117 -0.117251 4 Br px 309 -0.117251 8 Br px + 71 0.037681 3 Br pz 215 0.037681 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.580535D+01 Symmetry=a2g + MO Center= 4.4D-16, -2.8D-16, -1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391750 4 Br py 165 0.391750 5 Br px + 261 -0.391750 7 Br px 310 -0.391750 8 Br py + 69 -0.286781 3 Br px 70 -0.286781 3 Br py + 213 0.286781 6 Br px 214 0.286781 6 Br py + 117 -0.104969 4 Br px 166 -0.104969 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.580534D+01 Symmetry=a1u + MO Center= -1.0D-15, 2.0D-15, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391751 4 Br py 165 0.391751 5 Br px + 261 0.391751 7 Br px 310 0.391751 8 Br py + 69 -0.286782 3 Br px 70 -0.286782 3 Br py + 213 -0.286782 6 Br px 214 -0.286782 6 Br py + 117 -0.104969 4 Br px 166 -0.104969 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.018119D+01 Symmetry=a1g + MO Center= -7.6D-21, 7.6D-21, -3.4D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430858 1 C s 33 0.430858 2 C s + 1 0.330816 1 C s 32 0.330816 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.018111D+01 Symmetry=a2u + MO Center= -2.5D-21, 1.7D-21, -3.0D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430770 1 C s 33 -0.430770 2 C s + 1 0.330839 1 C s 32 -0.330839 2 C s + 5 0.026391 1 C s 36 -0.026391 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.505366D+00 Symmetry=eu + MO Center= -1.1D-16, -1.1D-16, 2.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.340247 3 Br s 209 -0.340247 6 Br s + 66 0.291436 3 Br s 210 -0.291436 6 Br s + 64 -0.289652 3 Br s 208 0.289652 6 Br s + 113 -0.184934 4 Br s 305 0.184934 8 Br s + 114 -0.158404 4 Br s 306 0.158404 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.505366D+00 Symmetry=eu + MO Center= -1.7D-16, 2.2D-16, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303213 5 Br s 257 0.303213 7 Br s + 113 0.286111 4 Br s 305 -0.286111 8 Br s + 162 -0.259715 5 Br s 258 0.259715 7 Br s + 160 0.258125 5 Br s 256 -0.258125 7 Br s + 114 0.245067 4 Br s 306 -0.245067 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.505364D+00 Symmetry=a1g + MO Center= -1.1D-16, 2.8D-16, -6.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.240893 3 Br s 113 0.240893 4 Br s + 161 0.240893 5 Br s 209 0.240893 6 Br s + 257 0.240893 7 Br s 305 0.240893 8 Br s + 66 0.206326 3 Br s 114 0.206326 4 Br s + 162 0.206326 5 Br s 210 0.206326 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.505361D+00 Symmetry=a2u + MO Center= -8.3D-17, 4.4D-16, 6.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.240824 3 Br s 113 0.240824 4 Br s + 161 0.240824 5 Br s 209 -0.240824 6 Br s + 257 -0.240824 7 Br s 305 -0.240824 8 Br s + 66 0.206534 3 Br s 114 0.206534 4 Br s + 162 0.206534 5 Br s 210 -0.206534 6 Br s + + Vector 37 Occ=2.000000D+00 E=-8.505359D+00 Symmetry=eg + MO Center= 1.2D-16, -5.6D-16, -6.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.335355 5 Br s 257 0.335355 7 Br s + 162 0.287733 5 Br s 258 0.287733 7 Br s + 160 -0.285640 5 Br s 256 -0.285640 7 Br s + 65 -0.218949 3 Br s 209 -0.218949 6 Br s + 66 -0.187857 3 Br s 210 -0.187857 6 Br s + + Vector 38 Occ=2.000000D+00 E=-8.505359D+00 Symmetry=eg + MO Center= 6.7D-16, -9.7D-17, -5.0D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.320027 4 Br s 305 0.320027 8 Br s + 114 0.274582 4 Br s 306 0.274582 8 Br s + 112 -0.272585 4 Br s 304 -0.272585 8 Br s + 65 -0.260824 3 Br s 209 -0.260824 6 Br s + 66 -0.223786 3 Br s 210 -0.223786 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.352594D+00 Symmetry=a1g + MO Center= 0.0D+00, 3.1D-16, 2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388874 4 Br px 169 -0.388874 5 Br py + 265 0.388874 7 Br py 312 -0.388874 8 Br px + 72 -0.284676 3 Br px 73 0.284676 3 Br py + 216 0.284676 6 Br px 217 -0.284676 6 Br py + 74 0.155057 3 Br pz 122 0.155057 4 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.352594D+00 Symmetry=eu + MO Center= -1.1D-16, 5.6D-16, 9.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402099 3 Br px 73 -0.402099 3 Br py + 216 0.402099 6 Br px 217 -0.402099 6 Br py + 120 0.298620 4 Br px 312 0.298620 8 Br px + 169 -0.250661 5 Br py 265 -0.250661 7 Br py + 74 -0.218996 3 Br pz 218 -0.218996 6 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.352594D+00 Symmetry=eu + MO Center= 6.0D-09, 5.0D-09, -1.4D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489532 5 Br py 265 0.489532 7 Br py + 120 0.461843 4 Br px 312 0.461843 8 Br px + 170 -0.195176 5 Br pz 266 -0.195176 7 Br pz + 166 -0.192307 5 Br py 262 -0.192307 7 Br py + 122 0.184136 4 Br pz 314 0.184136 8 Br pz + + Vector 42 Occ=2.000000D+00 E=-6.352593D+00 Symmetry=a2u + MO Center= -7.5D-16, -5.6D-17, -3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388900 4 Br px 169 -0.388900 5 Br py + 265 -0.388900 7 Br py 312 0.388900 8 Br px + 72 -0.284694 3 Br px 73 0.284694 3 Br py + 216 -0.284694 6 Br px 217 0.284694 6 Br py + 74 0.155058 3 Br pz 122 0.155058 4 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.352593D+00 Symmetry=eg + MO Center= 8.6D-10, -1.9D-09, 3.2D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.537820 5 Br py 265 -0.537820 7 Br py + 120 0.368576 4 Br px 312 -0.368576 8 Br px + 170 -0.214418 5 Br pz 266 0.214418 7 Br pz + 166 -0.211275 5 Br py 262 0.211275 7 Br py + 122 0.146944 4 Br pz 314 -0.146944 8 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.352593D+00 Symmetry=eg + MO Center= -6.8D-09, -3.1D-09, -3.1D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.408224 4 Br px 312 -0.408224 8 Br px + 72 0.383089 3 Br px 73 -0.383088 3 Br py + 216 -0.383089 6 Br px 217 0.383088 6 Br py + 74 -0.208633 3 Br pz 218 0.208633 6 Br pz + 122 0.162751 4 Br pz 314 -0.162751 8 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=a1g + MO Center= -2.5D-16, 2.5D-16, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402809 3 Br pz 122 0.402809 4 Br pz + 170 0.402809 5 Br pz 218 -0.402809 6 Br pz + 266 -0.402809 7 Br pz 314 -0.402809 8 Br pz + 71 -0.158205 3 Br pz 119 -0.158205 4 Br pz + 167 -0.158205 5 Br pz 215 0.158205 6 Br pz + + Vector 46 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=eu + MO Center= 6.1D-16, -2.5D-16, 5.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.568967 3 Br pz 218 0.568967 6 Br pz + 122 -0.309330 4 Br pz 314 -0.309330 8 Br pz + 170 -0.259637 5 Br pz 266 -0.259637 7 Br pz + 71 -0.223461 3 Br pz 215 -0.223461 6 Br pz + 72 0.155026 3 Br px 73 -0.154924 3 Br py + + Vector 47 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=eu + MO Center= -5.6D-17, 2.8D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.507085 5 Br pz 266 -0.507085 7 Br pz + 122 0.478394 4 Br pz 314 0.478394 8 Br pz + 167 0.199157 5 Br pz 263 0.199157 7 Br pz + 119 -0.187889 4 Br pz 169 -0.188507 5 Br py + 265 -0.188507 7 Br py 311 -0.187889 8 Br pz + + Vector 48 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=eg + MO Center= 0.0D+00, -1.2D-16, 0.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 0.534450 4 Br pz 314 -0.534450 8 Br pz + 74 -0.438144 3 Br pz 218 0.438144 6 Br pz + 119 -0.209902 4 Br pz 311 0.209902 8 Br pz + 120 -0.198868 4 Br px 312 0.198868 8 Br px + 71 0.172078 3 Br pz 215 -0.172078 6 Br pz + + Vector 49 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=eg + MO Center= 4.1D-10, 4.4D-09, 1.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.561528 5 Br pz 266 -0.561528 7 Br pz + 74 -0.364167 3 Br pz 218 0.364167 6 Br pz + 167 -0.220536 5 Br pz 263 0.220536 7 Br pz + 169 0.208901 5 Br py 265 -0.208901 7 Br py + 122 -0.197361 4 Br pz 314 0.197361 8 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.337867D+00 Symmetry=a2u + MO Center= -4.1D-10, -4.4D-09, -6.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402859 3 Br pz 122 0.402859 4 Br pz + 170 0.402859 5 Br pz 218 0.402859 6 Br pz + 266 0.402859 7 Br pz 314 0.402859 8 Br pz + 71 -0.158220 3 Br pz 119 -0.158220 4 Br pz + 167 -0.158220 5 Br pz 215 -0.158220 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.337661D+00 Symmetry=a2g + MO Center= -5.6D-17, 2.5D-16, 1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.416985 4 Br py 168 0.416985 5 Br px + 264 -0.416985 7 Br px 313 -0.416985 8 Br py + 72 -0.305254 3 Br px 73 -0.305254 3 Br py + 216 0.305254 6 Br px 217 0.305254 6 Br py + 118 -0.163768 4 Br py 165 -0.163768 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.337660D+00 Symmetry=eu + MO Center= 5.3D-16, -4.6D-15, 2.2D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431164 3 Br px 73 0.431129 3 Br py + 216 0.431164 6 Br px 217 0.431129 6 Br py + 121 0.320029 4 Br py 313 0.320029 8 Br py + 168 0.268709 5 Br px 264 0.268709 7 Br px + 69 -0.169337 3 Br px 70 -0.169324 3 Br py + + Vector 53 Occ=2.000000D+00 E=-6.337660D+00 Symmetry=eu + MO Center= 6.2D-14, 2.1D-15, -1.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.524923 5 Br px 264 -0.524923 7 Br px + 121 0.495308 4 Br py 313 0.495308 8 Br py + 165 0.206161 5 Br px 261 0.206161 7 Br px + 118 -0.194530 4 Br py 310 -0.194530 8 Br py + 169 0.140421 5 Br py 265 0.140421 7 Br py + + Vector 54 Occ=2.000000D+00 E=-6.337660D+00 Symmetry=eg + MO Center= -3.7D-16, -2.8D-16, 2.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.433743 5 Br px 264 -0.433743 7 Br px + 72 0.411972 3 Br px 73 0.412090 3 Br py + 216 -0.411972 6 Br px 217 -0.412090 6 Br py + 165 -0.170350 5 Br px 261 0.170350 7 Br px + 69 -0.161799 3 Br px 70 -0.161847 3 Br py + + Vector 55 Occ=2.000000D+00 E=-6.337660D+00 Symmetry=eg + MO Center= -7.8D-16, 2.4D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.575424 4 Br py 313 -0.575424 8 Br py + 168 -0.399521 5 Br px 264 0.399521 7 Br px + 118 -0.225995 4 Br py 310 0.225995 8 Br py + 165 0.156910 5 Br px 261 -0.156910 7 Br px + 120 -0.154121 4 Br px 312 0.154121 8 Br px + + Vector 56 Occ=2.000000D+00 E=-6.337660D+00 Symmetry=a1u + MO Center= 1.2D-14, -7.5D-16, 9.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.416988 4 Br py 168 0.416988 5 Br px + 264 0.416988 7 Br px 313 0.416988 8 Br py + 72 -0.305257 3 Br px 73 -0.305257 3 Br py + 216 -0.305257 6 Br px 217 -0.305257 6 Br py + 118 -0.163769 4 Br py 165 -0.163769 5 Br px + + Vector 57 Occ=2.000000D+00 E=-2.518222D+00 Symmetry=a1g + MO Center= -5.3D-09, -1.3D-09, -5.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277920 3 Br d -2 228 0.277920 6 Br d -2 + 136 -0.240686 4 Br d 2 184 0.240686 5 Br d 2 + 280 0.240686 7 Br d 2 328 -0.240686 8 Br d 2 + 135 0.208046 4 Br d 1 181 0.208046 5 Br d -1 + 277 0.208046 7 Br d -1 327 0.208046 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.518220D+00 Symmetry=a2u + MO Center= -5.3D-09, -1.3D-09, 5.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278063 3 Br d -2 228 -0.278063 6 Br d -2 + 136 -0.240810 4 Br d 2 184 0.240810 5 Br d 2 + 280 -0.240810 7 Br d 2 328 0.240810 8 Br d 2 + 135 0.207700 4 Br d 1 181 0.207700 5 Br d -1 + 277 -0.207700 7 Br d -1 327 -0.207700 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.518188D+00 Symmetry=eu + MO Center= 3.0D-09, 3.3D-09, 1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.302941 5 Br d 2 280 -0.302941 7 Br d 2 + 136 0.285914 4 Br d 2 328 -0.285914 8 Br d 2 + 181 0.263158 5 Br d -1 277 -0.263158 7 Br d -1 + 135 -0.248294 4 Br d 1 327 0.248294 8 Br d 1 + 180 -0.173930 5 Br d -2 276 0.173930 7 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.518188D+00 Symmetry=eu + MO Center= -1.3D-08, -5.6D-08, -5.1D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.391954 3 Br d -2 228 -0.391954 6 Br d -2 + 85 -0.216122 3 Br d -1 87 -0.216080 3 Br d 1 + 229 0.216122 6 Br d -1 231 0.216080 6 Br d 1 + 136 0.183760 4 Br d 2 328 -0.183760 8 Br d 2 + 86 0.161609 3 Br d 0 230 -0.161609 6 Br d 0 + + Vector 61 Occ=2.000000D+00 E=-2.518186D+00 Symmetry=eg + MO Center= 3.4D-08, 1.8D-08, -1.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.333021 5 Br d 2 280 0.333021 7 Br d 2 + 181 0.289303 5 Br d -1 277 0.289304 7 Br d -1 + 136 0.226910 4 Br d 2 328 0.226910 8 Br d 2 + 135 -0.196740 4 Br d 1 327 -0.196740 8 Br d 1 + 180 -0.191853 5 Br d -2 276 -0.191853 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.518186D+00 Symmetry=eg + MO Center= -1.4D-08, 3.8D-08, 6.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.372725 3 Br d -2 228 0.372725 6 Br d -2 + 136 0.253116 4 Br d 2 328 0.253116 8 Br d 2 + 135 -0.220405 4 Br d 1 327 -0.220405 8 Br d 1 + 85 -0.205491 3 Br d -1 87 -0.205247 3 Br d 1 + 229 -0.205491 6 Br d -1 231 -0.205247 6 Br d 1 + + Vector 63 Occ=2.000000D+00 E=-2.514598D+00 Symmetry=a1g + MO Center= -7.7D-09, -2.0D-09, -1.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265314 4 Br d 1 181 0.265314 5 Br d -1 + 277 0.265314 7 Br d -1 327 0.265314 8 Br d 1 + 86 -0.215132 3 Br d 0 134 -0.215132 4 Br d 0 + 182 -0.215132 5 Br d 0 230 -0.215132 6 Br d 0 + 278 -0.215132 7 Br d 0 326 -0.215132 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.514589D+00 Symmetry=a2u + MO Center= -9.9D-09, -2.5D-09, 1.6D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265635 4 Br d 1 181 0.265635 5 Br d -1 + 277 -0.265635 7 Br d -1 327 -0.265635 8 Br d 1 + 86 -0.214872 3 Br d 0 134 -0.214872 4 Br d 0 + 182 -0.214872 5 Br d 0 230 0.214872 6 Br d 0 + 278 0.214872 7 Br d 0 326 0.214872 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.514575D+00 Symmetry=eu + MO Center= -3.9D-08, 2.0D-08, -6.3D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.331997 5 Br d -1 277 0.331997 7 Br d -1 + 135 0.313039 4 Br d 1 327 -0.313039 8 Br d 1 + 182 0.271144 5 Br d 0 278 -0.271144 7 Br d 0 + 134 -0.255823 4 Br d 0 326 0.255823 8 Br d 0 + 184 0.140028 5 Br d 2 280 -0.140028 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.514575D+00 Symmetry=eu + MO Center= -4.7D-09, -2.7D-08, -2.2D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.304245 3 Br d 0 230 -0.304245 6 Br d 0 + 85 0.273125 3 Br d -1 87 0.273608 3 Br d 1 + 229 -0.273125 6 Br d -1 231 -0.273608 6 Br d 1 + 135 0.204475 4 Br d 1 327 -0.204475 8 Br d 1 + 84 0.175895 3 Br d -2 228 -0.175895 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.514571D+00 Symmetry=eg + MO Center= 6.2D-08, 8.4D-09, 8.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.370706 4 Br d 1 327 0.370706 8 Br d 1 + 134 -0.302117 4 Br d 0 326 -0.302117 8 Br d 0 + 181 -0.213420 5 Br d -1 277 -0.213420 7 Br d -1 + 182 0.176557 5 Br d 0 278 0.176557 7 Br d 0 + 136 0.153231 4 Br d 2 328 0.153231 8 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.514571D+00 Symmetry=eg + MO Center= -2.1D-10, 3.2D-09, 4.5D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.305790 5 Br d -1 277 0.305790 7 Br d -1 + 86 0.276362 3 Br d 0 230 0.276362 6 Br d 0 + 85 0.253327 3 Br d -1 229 0.253327 6 Br d -1 + 182 -0.246919 5 Br d 0 278 -0.246919 7 Br d 0 + 87 0.243710 3 Br d 1 231 0.243710 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.514432D+00 Symmetry=eg + MO Center= -3.8D-12, 1.2D-13, 4.7D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.450173 3 Br d 2 232 0.450173 6 Br d 2 + 132 -0.339022 4 Br d -2 324 -0.339022 8 Br d -2 + 136 0.183673 4 Br d 2 328 0.183673 8 Br d 2 + 133 -0.137773 4 Br d -1 325 -0.137773 8 Br d -1 + 87 0.131214 3 Br d 1 231 0.131214 6 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.514432D+00 Symmetry=eg + MO Center= 1.9D-11, 4.5D-12, 4.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.416668 5 Br d -2 276 0.416668 7 Br d -2 + 132 0.250683 4 Br d -2 324 0.250683 8 Br d -2 + 184 0.243190 5 Br d 2 280 0.243190 7 Br d 2 + 88 0.185158 3 Br d 2 232 0.185158 6 Br d 2 + 183 0.180158 5 Br d 1 279 0.180158 7 Br d 1 + + Vector 71 Occ=2.000000D+00 E=-2.514431D+00 Symmetry=eu + MO Center= 1.3D-11, -2.0D-12, 5.7D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374547 5 Br d -2 276 -0.374547 7 Br d -2 + 132 0.352902 4 Br d -2 324 -0.352902 8 Br d -2 + 184 0.220588 5 Br d 2 280 -0.220588 7 Br d 2 + 136 -0.208923 4 Br d 2 328 0.208923 8 Br d 2 + 183 0.162847 5 Br d 1 279 -0.162847 7 Br d 1 + + Vector 72 Occ=2.000000D+00 E=-2.514431D+00 Symmetry=eu + MO Center= 7.0D-12, 6.3D-12, 1.6D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.487713 3 Br d 2 232 -0.487713 6 Br d 2 + 132 -0.233085 4 Br d -2 324 0.233085 8 Br d -2 + 180 0.196426 5 Br d -2 276 -0.196426 7 Br d -2 + 87 0.132925 3 Br d 1 231 -0.132925 6 Br d 1 + 85 -0.131952 3 Br d -1 229 0.131952 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.514398D+00 Symmetry=a1u + MO Center= 1.0D-11, 1.7D-12, -8.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345423 3 Br d 2 232 -0.345423 6 Br d 2 + 132 0.299145 4 Br d -2 180 -0.299145 5 Br d -2 + 276 0.299145 7 Br d -2 324 -0.299145 8 Br d -2 + 136 -0.172712 4 Br d 2 184 -0.172712 5 Br d 2 + 280 0.172712 7 Br d 2 328 0.172712 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.514396D+00 Symmetry=a2g + MO Center= 1.7D-12, 4.1D-13, 8.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345451 3 Br d 2 232 0.345451 6 Br d 2 + 132 0.299169 4 Br d -2 180 -0.299169 5 Br d -2 + 276 -0.299169 7 Br d -2 324 0.299169 8 Br d -2 + 136 -0.172726 4 Br d 2 184 -0.172726 5 Br d 2 + 280 -0.172726 7 Br d 2 328 -0.172726 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.503460D+00 Symmetry=eg + MO Center= -1.1D-16, 7.6D-17, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.470374 4 Br d -1 325 0.470374 8 Br d -1 + 183 0.264972 5 Br d 1 279 0.264972 7 Br d 1 + 132 -0.161492 4 Br d -2 324 -0.161492 8 Br d -2 + 85 0.154304 3 Br d -1 229 0.154304 6 Br d -1 + 87 -0.144175 3 Br d 1 231 -0.144175 6 Br d 1 + + Vector 76 Occ=2.000000D+00 E=-2.503460D+00 Symmetry=eg + MO Center= 2.4D-09, -7.6D-09, -6.4D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.390525 5 Br d 1 279 0.390525 7 Br d 1 + 87 0.314003 3 Br d 1 231 0.314003 6 Br d 1 + 85 -0.309151 3 Br d -1 229 -0.309151 6 Br d -1 + 88 -0.169229 3 Br d 2 232 -0.169229 6 Br d 2 + 180 -0.137954 5 Br d -2 276 -0.137954 7 Br d -2 + + Vector 77 Occ=2.000000D+00 E=-2.503459D+00 Symmetry=a2u + MO Center= -2.2D-08, -5.4D-09, -4.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278547 3 Br d 0 134 0.278547 4 Br d 0 + 182 0.278547 5 Br d 0 230 -0.278547 6 Br d 0 + 278 -0.278547 7 Br d 0 326 -0.278547 8 Br d 0 + 84 -0.210958 3 Br d -2 228 0.210958 6 Br d -2 + 136 0.182695 4 Br d 2 184 -0.182695 5 Br d 2 + + Vector 78 Occ=2.000000D+00 E=-2.503459D+00 Symmetry=eu + MO Center= 2.7D-09, 6.7D-09, -5.6D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.397997 5 Br d 1 279 -0.397997 7 Br d 1 + 133 0.375267 4 Br d -1 325 -0.375267 8 Br d -1 + 181 0.129492 5 Br d -1 277 -0.129492 7 Br d -1 + 135 0.127529 4 Br d 1 327 -0.127529 8 Br d 1 + 180 -0.120103 5 Br d -2 276 0.120103 7 Br d -2 + + Vector 79 Occ=2.000000D+00 E=-2.503459D+00 Symmetry=eu + MO Center= -8.1D-09, 3.3D-09, 1.2D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.333712 3 Br d -1 229 -0.333712 6 Br d -1 + 87 -0.330457 3 Br d 1 231 0.330457 6 Br d 1 + 133 0.256099 4 Br d -1 325 -0.256099 8 Br d -1 + 183 -0.219112 5 Br d 1 279 0.219112 7 Br d 1 + 88 0.180304 3 Br d 2 232 -0.180304 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.503456D+00 Symmetry=a1g + MO Center= -3.5D-08, -5.4D-09, 4.5D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278498 3 Br d 0 134 0.278498 4 Br d 0 + 182 0.278498 5 Br d 0 230 0.278498 6 Br d 0 + 278 0.278498 7 Br d 0 326 0.278498 8 Br d 0 + 84 -0.210977 3 Br d -2 228 -0.210977 6 Br d -2 + 136 0.182712 4 Br d 2 184 -0.182712 5 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.503455D+00 Symmetry=a1u + MO Center= 1.1D-09, -3.4D-09, -2.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333906 4 Br d -1 183 -0.333906 5 Br d 1 + 279 0.333906 7 Br d 1 325 -0.333906 8 Br d -1 + 85 -0.244436 3 Br d -1 87 0.244436 3 Br d 1 + 229 0.244436 6 Br d -1 231 -0.244436 6 Br d 1 + 88 -0.133202 3 Br d 2 232 0.133202 6 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.503452D+00 Symmetry=eg + MO Center= 2.3D-08, 7.4D-09, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.393038 4 Br d 0 326 0.393038 8 Br d 0 + 136 0.257948 4 Br d 2 328 0.257948 8 Br d 2 + 182 -0.212847 5 Br d 0 278 -0.212847 7 Br d 0 + 86 -0.180191 3 Br d 0 230 -0.180191 6 Br d 0 + 135 0.168219 4 Br d 1 327 0.168219 8 Br d 1 + + Vector 83 Occ=2.000000D+00 E=-2.503452D+00 Symmetry=eg + MO Center= -3.3D-08, 8.8D-09, 5.1D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.349808 3 Br d 0 230 0.349808 6 Br d 0 + 182 -0.330954 5 Br d 0 278 -0.330954 7 Br d 0 + 84 -0.264874 3 Br d -2 228 -0.264874 6 Br d -2 + 184 0.214630 5 Br d 2 280 0.214630 7 Br d 2 + 181 -0.138313 5 Br d -1 277 -0.138313 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.503451D+00 Symmetry=eu + MO Center= 2.0D-08, 2.3D-08, -1.9D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.337125 5 Br d 0 278 0.337125 7 Br d 0 + 134 0.317983 4 Br d 0 326 -0.317983 8 Br d 0 + 184 0.232827 5 Br d 2 280 -0.232827 7 Br d 2 + 136 0.222547 4 Br d 2 328 -0.222547 8 Br d 2 + 181 -0.159883 5 Br d -1 277 0.159883 7 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.503451D+00 Symmetry=eu + MO Center= 5.0D-08, -2.7D-08, -4.9D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.378227 3 Br d 0 230 -0.378227 6 Br d 0 + 84 -0.286317 3 Br d -2 228 0.286317 6 Br d -2 + 134 -0.205691 4 Br d 0 326 0.205691 8 Br d 0 + 182 -0.172535 5 Br d 0 278 0.172535 7 Br d 0 + 183 0.135512 5 Br d 1 279 -0.135512 7 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.503449D+00 Symmetry=a2g + MO Center= -4.4D-16, 8.3D-17, 2.7D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333924 4 Br d -1 183 -0.333924 5 Br d 1 + 279 -0.333924 7 Br d 1 325 0.333924 8 Br d -1 + 85 -0.244449 3 Br d -1 87 0.244449 3 Br d 1 + 229 -0.244449 6 Br d -1 231 0.244449 6 Br d 1 + 88 -0.133119 3 Br d 2 232 -0.133119 6 Br d 2 + + Vector 87 Occ=2.000000D+00 E=-8.678595D-01 Symmetry=a1g + MO Center= -1.8D-15, -2.2D-16, 1.4D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.236062 1 C s 35 0.236062 2 C s + 3 0.178607 1 C s 34 0.178607 2 C s + 67 0.162054 3 Br s 115 0.162054 4 Br s + 163 0.162054 5 Br s 211 0.162054 6 Br s + 259 0.162054 7 Br s 307 0.162054 8 Br s + + Vector 88 Occ=2.000000D+00 E=-7.988175D-01 Symmetry=a2u + MO Center= 3.1D-14, 1.5D-14, 8.0D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.226702 3 Br s 115 0.226702 4 Br s + 163 0.226702 5 Br s 211 -0.226702 6 Br s + 259 -0.226702 7 Br s 307 -0.226702 8 Br s + 68 0.184100 3 Br s 116 0.184100 4 Br s + 164 0.184100 5 Br s 212 -0.184100 6 Br s + + Vector 89 Occ=2.000000D+00 E=-7.488162D-01 Symmetry=eu + MO Center= 1.3D-15, 1.0D-15, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.335309 5 Br s 259 0.335309 7 Br s + 115 0.316343 4 Br s 307 -0.316343 8 Br s + 164 -0.265962 5 Br s 260 0.265962 7 Br s + 116 0.250918 4 Br s 308 -0.250918 8 Br s + 162 0.201735 5 Br s 258 -0.201735 7 Br s + + Vector 90 Occ=2.000000D+00 E=-7.488162D-01 Symmetry=eu + MO Center= -3.4D-14, -7.8D-15, 2.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.376232 3 Br s 211 -0.376232 6 Br s + 68 0.298421 3 Br s 212 -0.298421 6 Br s + 66 -0.226356 3 Br s 210 0.226356 6 Br s + 115 -0.204541 4 Br s 307 0.204541 8 Br s + 163 -0.171691 5 Br s 259 0.171691 7 Br s + + Vector 91 Occ=2.000000D+00 E=-7.312506D-01 Symmetry=eg + MO Center= -9.4D-16, -4.4D-15, -1.5D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.389799 3 Br s 211 0.389799 6 Br s + 68 0.304621 3 Br s 212 0.304621 6 Br s + 115 -0.271171 4 Br s 307 -0.271171 8 Br s + 66 -0.232424 3 Br s 210 -0.232424 6 Br s + 116 -0.211916 4 Br s 308 -0.211916 8 Br s + + Vector 92 Occ=2.000000D+00 E=-7.312506D-01 Symmetry=eg + MO Center= 3.4D-14, 2.4D-14, -1.1D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.381611 5 Br s 259 0.381611 7 Br s + 164 0.298223 5 Br s 260 0.298223 7 Br s + 115 -0.293540 4 Br s 307 -0.293540 8 Br s + 116 -0.229397 4 Br s 308 -0.229397 8 Br s + 162 -0.227542 5 Br s 258 -0.227542 7 Br s + + Vector 93 Occ=2.000000D+00 E=-6.479454D-01 Symmetry=a1g + MO Center= 1.2D-15, -2.4D-15, -4.4D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.216503 3 Br s 115 -0.216503 4 Br s + 163 -0.216503 5 Br s 211 -0.216503 6 Br s + 259 -0.216503 7 Br s 307 -0.216503 8 Br s + 4 0.203751 1 C s 35 0.203751 2 C s + 68 -0.176437 3 Br s 116 -0.176437 4 Br s + + Vector 94 Occ=2.000000D+00 E=-5.335700D-01 Symmetry=a2u + MO Center= 0.0D+00, 2.5D-16, 1.2D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.286434 1 C s 35 -0.286434 2 C s + 3 0.183572 1 C s 34 -0.183572 2 C s + 67 -0.170511 3 Br s 115 -0.170511 4 Br s + 163 -0.170511 5 Br s 211 0.170511 6 Br s + 259 0.170511 7 Br s 307 0.170511 8 Br s + + Vector 95 Occ=2.000000D+00 E=-4.493863D-01 Symmetry=a1g + MO Center= 3.0D-12, -2.4D-12, -7.5D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.239457 1 C pz 39 -0.239457 2 C pz + 11 0.197869 1 C pz 42 -0.197869 2 C pz + 126 -0.122270 4 Br px 175 0.122270 5 Br py + 271 -0.122270 7 Br py 318 0.122270 8 Br px + 4 0.094290 1 C s 35 0.094290 2 C s + + Vector 96 Occ=2.000000D+00 E=-4.485776D-01 Symmetry=eu + MO Center= -1.8D-13, -2.0D-13, 3.9D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.147082 1 C py 38 0.147082 2 C py + 175 -0.147600 5 Br py 271 -0.147600 7 Br py + 126 -0.141960 4 Br px 318 -0.141960 8 Br px + 6 0.134359 1 C px 37 0.134359 2 C px + 10 0.127610 1 C py 41 0.127610 2 C py + + Vector 97 Occ=2.000000D+00 E=-4.485776D-01 Symmetry=eu + MO Center= -2.8D-12, 2.6D-12, 2.8D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.147082 1 C px 37 0.147082 2 C px + 67 0.143961 3 Br s 211 -0.143961 6 Br s + 7 -0.134359 1 C py 38 -0.134359 2 C py + 68 0.134220 3 Br s 212 -0.134220 6 Br s + 9 0.127610 1 C px 40 0.127610 2 C px + + Vector 98 Occ=2.000000D+00 E=-3.893221D-01 Symmetry=eg + MO Center= -3.1D-15, -2.3D-15, -3.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.170818 1 C py 38 -0.170818 2 C py + 78 0.169327 3 Br px 222 -0.169327 6 Br px + 175 -0.158912 5 Br py 271 0.158912 7 Br py + 10 0.153936 1 C py 41 -0.153936 2 C py + 72 -0.122812 3 Br px 216 0.122812 6 Br px + + Vector 99 Occ=2.000000D+00 E=-3.893221D-01 Symmetry=eg + MO Center= 2.0D-15, 1.7D-16, 2.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 0.201531 4 Br px 318 -0.201531 8 Br px + 6 -0.170818 1 C px 37 0.170818 2 C px + 9 -0.153936 1 C px 40 0.153936 2 C px + 120 -0.148895 4 Br px 312 0.148895 8 Br px + 79 -0.145582 3 Br py 223 0.145582 6 Br py + + Vector 100 Occ=2.000000D+00 E=-3.154747D-01 Symmetry=eg + MO Center= 1.0D-13, -5.5D-14, -5.1D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.213892 5 Br px 270 -0.213892 7 Br px + 128 0.166921 4 Br pz 320 -0.166921 8 Br pz + 80 -0.154586 3 Br pz 224 0.154586 6 Br pz + 168 -0.145940 5 Br px 264 0.145940 7 Br px + 171 0.130515 5 Br px 267 -0.130515 7 Br px + + Vector 101 Occ=2.000000D+00 E=-3.154747D-01 Symmetry=eg + MO Center= -2.8D-14, -9.7D-14, -2.7D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.199512 4 Br py 319 -0.199512 8 Br py + 176 -0.185622 5 Br pz 272 0.185622 7 Br pz + 79 0.158176 3 Br py 223 -0.158176 6 Br py + 121 -0.136583 4 Br py 313 0.136583 8 Br py + 170 0.127402 5 Br pz 266 -0.127402 7 Br pz + + Vector 102 Occ=2.000000D+00 E=-2.994701D-01 Symmetry=a1g + MO Center= 2.2D-16, -2.8D-16, 8.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.198738 3 Br pz 128 0.198738 4 Br pz + 176 0.198738 5 Br pz 224 -0.198738 6 Br pz + 272 -0.198738 7 Br pz 320 -0.198738 8 Br pz + 74 -0.137674 3 Br pz 122 -0.137674 4 Br pz + 170 -0.137674 5 Br pz 218 0.137674 6 Br pz + + Vector 103 Occ=2.000000D+00 E=-2.923098D-01 Symmetry=a2u + MO Center= -1.3D-13, 7.9D-14, 3.0D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.205207 3 Br pz 128 0.205207 4 Br pz + 176 0.205207 5 Br pz 224 0.205207 6 Br pz + 272 0.205207 7 Br pz 320 0.205207 8 Br pz + 74 -0.141446 3 Br pz 122 -0.141446 4 Br pz + 170 -0.141446 5 Br pz 218 -0.141446 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-2.910979D-01 Symmetry=eu + MO Center= 2.9D-14, -8.2D-14, -1.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.264445 3 Br pz 224 0.264445 6 Br pz + 74 -0.179714 3 Br pz 218 -0.179714 6 Br pz + 77 0.162722 3 Br pz 221 0.162722 6 Br pz + 83 0.147179 3 Br pz 227 0.147179 6 Br pz + 176 -0.133810 5 Br pz 272 -0.133810 7 Br pz + + Vector 105 Occ=2.000000D+00 E=-2.910979D-01 Symmetry=eu + MO Center= 3.7D-15, 5.2D-15, 4.4D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.229932 4 Br pz 320 0.229932 8 Br pz + 176 -0.228099 5 Br pz 272 -0.228099 7 Br pz + 122 -0.156260 4 Br pz 314 -0.156260 8 Br pz + 170 0.155014 5 Br pz 266 0.155014 7 Br pz + 125 0.141485 4 Br pz 317 0.141485 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-2.883126D-01 Symmetry=eu + MO Center= -2.6D-15, 1.4D-14, 2.4D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.207017 3 Br py 223 0.207017 6 Br py + 78 0.200441 3 Br px 222 0.200441 6 Br px + 127 0.172151 4 Br py 319 0.172151 8 Br py + 174 0.150903 5 Br px 270 0.150903 7 Br px + 73 -0.142547 3 Br py 217 -0.142547 6 Br py + + Vector 107 Occ=2.000000D+00 E=-2.883126D-01 Symmetry=eu + MO Center= 2.2D-14, 3.1D-15, 1.7D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.235618 5 Br px 270 -0.235618 7 Br px + 127 0.220571 4 Br py 319 0.220571 8 Br py + 168 0.161743 5 Br px 264 0.161743 7 Br px + 121 -0.151324 4 Br py 313 -0.151324 8 Br py + 171 -0.147198 5 Br px 267 -0.147198 7 Br px + + Vector 108 Occ=2.000000D+00 E=-2.700372D-01 Symmetry=a1u + MO Center= 1.8D-14, -8.1D-14, 1.5D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.220295 4 Br py 174 0.220295 5 Br px + 270 0.220295 7 Br px 319 0.220295 8 Br py + 78 -0.161267 3 Br px 79 -0.161267 3 Br py + 222 -0.161267 6 Br px 223 -0.161267 6 Br py + 121 -0.149210 4 Br py 168 -0.149210 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.539870D-01 Symmetry=eg + MO Center= -6.1D-15, 1.2D-13, 1.5D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.248657 3 Br pz 224 -0.248657 6 Br pz + 74 -0.168651 3 Br pz 218 0.168651 6 Br pz + 77 0.155617 3 Br pz 221 -0.155617 6 Br pz + 83 0.149610 3 Br pz 128 -0.149871 4 Br pz + 227 -0.149610 6 Br pz 320 0.149871 8 Br pz + + Vector 110 Occ=2.000000D+00 E=-2.539870D-01 Symmetry=eg + MO Center= -5.5D-14, 5.3D-14, -5.9D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.230090 5 Br pz 272 -0.230090 7 Br pz + 128 -0.200597 4 Br pz 320 0.200597 8 Br pz + 170 -0.156058 5 Br pz 266 0.156058 7 Br pz + 173 0.143998 5 Br pz 269 -0.143998 7 Br pz + 179 0.138439 5 Br pz 275 -0.138439 7 Br pz + + Vector 111 Occ=2.000000D+00 E=-2.499945D-01 Symmetry=a2g + MO Center= 8.1D-15, 1.1D-14, -1.4D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229983 4 Br py 174 0.229983 5 Br px + 270 -0.229983 7 Br px 319 -0.229983 8 Br py + 78 -0.168359 3 Br px 79 -0.168359 3 Br py + 222 0.168359 6 Br px 223 0.168359 6 Br py + 121 -0.155274 4 Br py 168 -0.155274 5 Br px + + Vector 112 Occ=0.000000D+00 E=-1.116360D-01 Symmetry=a1g + MO Center= -1.4D-13, 6.2D-15, -7.9D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.421281 1 C s 35 0.421281 2 C s + 8 0.186708 1 C pz 39 -0.186708 2 C pz + 129 0.177299 4 Br px 178 -0.177299 5 Br py + 274 0.177299 7 Br py 321 -0.177299 8 Br px + 11 0.171650 1 C pz 42 -0.171650 2 C pz + + Vector 113 Occ=0.000000D+00 E=-1.103957D-01 Symmetry=a2u + MO Center= -2.5D-14, 2.7D-14, 7.7D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.441066 1 C s 35 -0.441066 2 C s + 5 0.306595 1 C s 36 -0.306595 2 C s + 3 0.204175 1 C s 34 -0.204175 2 C s + 129 0.203802 4 Br px 178 -0.203802 5 Br py + 274 -0.203802 7 Br py 321 0.203802 8 Br px + + Vector 114 Occ=0.000000D+00 E=-9.511999D-02 Symmetry=eu + MO Center= -8.4D-15, 1.7D-14, -4.0D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.259514 1 C py 38 0.259514 2 C py + 10 0.246770 1 C py 41 0.246770 2 C py + 178 0.228477 5 Br py 274 0.228477 7 Br py + 13 0.221952 1 C py 44 0.221952 2 C py + 164 0.201357 5 Br s 260 -0.201357 7 Br s + + Vector 115 Occ=0.000000D+00 E=-9.511999D-02 Symmetry=eu + MO Center= 8.4D-14, -2.3D-14, -6.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.259514 1 C px 37 0.259514 2 C px + 9 0.246770 1 C px 40 0.246770 2 C px + 12 0.221952 1 C px 43 0.221952 2 C px + 129 0.216639 4 Br px 321 0.216639 8 Br px + 116 -0.193647 4 Br s 308 0.193647 8 Br s + + Vector 116 Occ=0.000000D+00 E=-3.121335D-02 Symmetry=eg + MO Center= -5.2D-14, -2.2D-14, 2.9D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.553209 1 C py 44 -0.553209 2 C py + 164 0.340418 5 Br s 260 0.340418 7 Br s + 7 0.302180 1 C py 38 -0.302180 2 C py + 10 0.293610 1 C py 41 -0.293610 2 C py + 68 -0.278019 3 Br s 178 0.279152 5 Br py + + Vector 117 Occ=0.000000D+00 E=-3.121335D-02 Symmetry=eg + MO Center= 4.6D-14, 3.9D-15, 5.4D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.553209 1 C px 43 -0.553209 2 C px + 116 -0.357055 4 Br s 308 -0.357055 8 Br s + 6 0.302180 1 C px 37 -0.302180 2 C px + 129 0.300051 4 Br px 321 -0.300051 8 Br px + 9 0.293610 1 C px 40 -0.293610 2 C px + + Vector 118 Occ=0.000000D+00 E= 4.807475D-02 Symmetry=a2u + MO Center= -1.5D-14, -1.6D-15, 1.6D-15, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.255957 1 C s 36 -4.255957 2 C s + 14 -2.450522 1 C pz 45 -2.450522 2 C pz + 83 0.269663 3 Br pz 131 0.269663 4 Br pz + 179 0.269663 5 Br pz 227 0.269663 6 Br pz + 275 0.269663 7 Br pz 323 0.269663 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 8.079857D-02 Symmetry=a1g + MO Center= -6.2D-13, -8.2D-14, -9.4D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.924416 1 C s 36 2.924416 2 C s + 14 0.993800 1 C pz 45 -0.993800 2 C pz + 68 -0.846324 3 Br s 116 -0.846324 4 Br s + 164 -0.846324 5 Br s 212 -0.846324 6 Br s + 260 -0.846324 7 Br s 308 -0.846324 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.308088D-01 Symmetry=eu + MO Center= 2.9D-13, -2.7D-13, -1.7D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.788440 3 Br s 212 -0.788440 6 Br s + 81 0.670398 3 Br px 225 0.670398 6 Br px + 82 -0.654893 3 Br py 226 -0.654893 6 Br py + 12 0.625495 1 C px 43 0.625495 2 C px + 13 -0.565435 1 C py 44 -0.565435 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.308088D-01 Symmetry=eu + MO Center= -4.6D-13, 3.5D-13, -4.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.781068 5 Br py 274 0.781068 7 Br py + 129 0.730503 4 Br px 321 0.730503 8 Br px + 164 0.702690 5 Br s 260 -0.702690 7 Br s + 116 -0.662927 4 Br s 308 0.662927 8 Br s + 13 0.625495 1 C py 44 0.625495 2 C py + + Vector 122 Occ=0.000000D+00 E= 1.315781D-01 Symmetry=a2u + MO Center= -1.1D-14, -7.7D-15, 1.0D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.837551 1 C s 36 -3.837551 2 C s + 68 -0.594971 3 Br s 116 -0.594971 4 Br s + 164 -0.594971 5 Br s 212 0.594971 6 Br s + 260 0.594971 7 Br s 308 0.594971 8 Br s + 83 0.532189 3 Br pz 131 0.532189 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.491897D-01 Symmetry=eg + MO Center= -4.0D-13, -1.0D-13, -6.0D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.821771 1 C py 44 -1.821771 2 C py + 164 0.864179 5 Br s 260 0.864179 7 Br s + 178 0.753827 5 Br py 274 -0.753827 7 Br py + 68 -0.741604 3 Br s 212 -0.741604 6 Br s + 81 -0.621949 3 Br px 225 0.621949 6 Br px + + Vector 124 Occ=0.000000D+00 E= 1.491897D-01 Symmetry=eg + MO Center= 3.2D-13, -2.4D-13, 4.7D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.821771 1 C px 43 -1.821771 2 C px + 116 -0.927099 4 Br s 308 -0.927099 8 Br s + 129 0.830445 4 Br px 321 -0.830445 8 Br px + 68 0.569702 3 Br s 212 0.569702 6 Br s + 82 -0.546970 3 Br py 226 0.546970 6 Br py + + Vector 125 Occ=0.000000D+00 E= 1.633839D-01 Symmetry=a2u + MO Center= 3.4D-13, 2.1D-13, -8.5D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.474723 1 C s 36 -5.474723 2 C s + 14 -2.105066 1 C pz 45 -2.105066 2 C pz + 4 -0.849336 1 C s 35 0.849336 2 C s + 68 -0.235826 3 Br s 116 -0.235826 4 Br s + 164 -0.235826 5 Br s 212 0.235826 6 Br s + + Vector 126 Occ=0.000000D+00 E= 1.644964D-01 Symmetry=eg + MO Center= -3.8D-13, -1.9D-13, -9.5D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.655155 1 C py 44 -1.655155 2 C py + 164 0.519437 5 Br s 260 0.519437 7 Br s + 130 -0.433812 4 Br py 322 0.433812 8 Br py + 68 -0.428915 3 Br s 212 -0.428915 6 Br s + 82 -0.270008 3 Br py 226 0.270008 6 Br py + + Vector 127 Occ=0.000000D+00 E= 1.644964D-01 Symmetry=eg + MO Center= -1.0D-13, 1.6D-13, -7.5D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.655155 1 C px 43 -1.655155 2 C px + 116 -0.547531 4 Br s 308 -0.547531 8 Br s + 177 -0.417929 5 Br px 273 0.417929 7 Br px + 68 0.352159 3 Br s 212 0.352159 6 Br s + 81 -0.301775 3 Br px 225 0.301775 6 Br px + + Vector 128 Occ=0.000000D+00 E= 1.690003D-01 Symmetry=a1g + MO Center= -3.4D-13, -1.6D-13, 3.2D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.331700 1 C pz 45 -1.331700 2 C pz + 5 -0.897719 1 C s 36 -0.897719 2 C s + 4 0.746270 1 C s 35 0.746270 2 C s + 83 -0.569928 3 Br pz 131 -0.569928 4 Br pz + 179 -0.569928 5 Br pz 227 0.569928 6 Br pz + + Vector 129 Occ=0.000000D+00 E= 1.794684D-01 Symmetry=eu + MO Center= -2.4D-15, -5.2D-14, -3.3D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.485810 1 C py 44 0.485810 2 C py + 12 0.439208 1 C px 43 0.439208 2 C px + 82 -0.247841 3 Br py 226 -0.247841 6 Br py + 130 -0.242347 4 Br py 322 -0.242347 8 Br py + 81 -0.226114 3 Br px 225 -0.226114 6 Br px + + Vector 130 Occ=0.000000D+00 E= 1.794684D-01 Symmetry=eu + MO Center= -1.0D-13, -4.4D-14, -1.4D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.485810 1 C px 43 0.485810 2 C px + 13 -0.439208 1 C py 44 -0.439208 2 C py + 177 -0.252481 5 Br px 273 -0.252481 7 Br px + 68 0.243511 3 Br s 212 -0.243511 6 Br s + 129 -0.233066 4 Br px 321 -0.233066 8 Br px + + Vector 131 Occ=0.000000D+00 E= 1.994592D-01 Symmetry=a1g + MO Center= -2.4D-13, -3.5D-14, 1.4D-14, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.345413 1 C s 35 0.345413 2 C s + 83 -0.325428 3 Br pz 131 -0.325428 4 Br pz + 179 -0.325428 5 Br pz 227 0.325428 6 Br pz + 275 0.325428 7 Br pz 323 0.325428 8 Br pz + 14 0.319120 1 C pz 45 -0.319120 2 C pz + + Vector 132 Occ=0.000000D+00 E= 2.064769D-01 Symmetry=eu + MO Center= -2.1D-14, -4.9D-13, 7.9D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.412378 1 C px 43 0.412378 2 C px + 13 -0.372794 1 C py 44 -0.372794 2 C py + 177 -0.299777 5 Br px 273 -0.299777 7 Br px + 68 0.297917 3 Br s 212 -0.297917 6 Br s + 130 0.283205 4 Br py 322 0.283205 8 Br py + + Vector 133 Occ=0.000000D+00 E= 2.064769D-01 Symmetry=eu + MO Center= -5.8D-13, 2.8D-13, 6.0D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.412378 1 C py 44 0.412378 2 C py + 12 0.372794 1 C px 43 0.372794 2 C px + 103 0.363027 3 Br d 2 247 -0.363027 6 Br d 2 + 164 0.265513 5 Br s 260 -0.265513 7 Br s + 116 -0.250494 4 Br s 308 0.250494 8 Br s + + Vector 134 Occ=0.000000D+00 E= 2.110616D-01 Symmetry=eg + MO Center= -8.8D-14, 6.6D-14, -3.4D-13, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.376815 5 Br px 270 -0.376815 7 Br px + 177 -0.362016 5 Br px 273 0.362016 7 Br px + 83 0.359485 3 Br pz 227 -0.359485 6 Br pz + 131 -0.357448 4 Br pz 323 0.357448 8 Br pz + 81 -0.281093 3 Br px 225 0.281093 6 Br px + + Vector 135 Occ=0.000000D+00 E= 2.110616D-01 Symmetry=eg + MO Center= -1.9D-13, 1.2D-14, -6.4D-14, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.413921 5 Br pz 275 -0.413921 7 Br pz + 130 -0.344686 4 Br py 322 0.344686 8 Br py + 127 0.331510 4 Br py 319 -0.331510 8 Br py + 82 -0.315753 3 Br py 226 0.315753 6 Br py + 176 -0.306467 5 Br pz 272 0.306467 7 Br pz + + Vector 136 Occ=0.000000D+00 E= 2.261883D-01 Symmetry=eu + MO Center= -1.2D-12, 3.8D-13, -6.9D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.830103 3 Br pz 227 0.830103 6 Br pz + 12 -0.563673 1 C px 43 -0.563673 2 C px + 13 0.509510 1 C py 44 0.509510 2 C py + 68 -0.488377 3 Br s 80 -0.487139 3 Br pz + 212 0.488377 6 Br s 224 -0.487139 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.261883D-01 Symmetry=eu + MO Center= -3.7D-13, -9.2D-13, -3.0D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.739837 5 Br pz 275 -0.739837 7 Br pz + 131 0.697942 4 Br pz 323 0.697942 8 Br pz + 13 0.563673 1 C py 44 0.563673 2 C py + 12 0.509510 1 C px 43 0.509510 2 C px + 164 0.435271 5 Br s 176 0.434168 5 Br pz + + Vector 138 Occ=0.000000D+00 E= 2.330511D-01 Symmetry=a1u + MO Center= -6.7D-13, 2.9D-12, -1.6D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.450134 4 Br py 177 0.450134 5 Br px + 273 0.450134 7 Br px 322 0.450134 8 Br py + 81 -0.329521 3 Br px 82 -0.329521 3 Br py + 225 -0.329521 6 Br px 226 -0.329521 6 Br py + 127 -0.326662 4 Br py 174 -0.326662 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.351522D-01 Symmetry=eg + MO Center= -1.5D-12, -2.9D-12, -2.0D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.251208 1 C px 43 -1.251208 2 C px + 68 0.676256 3 Br s 212 0.676256 6 Br s + 116 -0.601521 4 Br s 308 -0.601521 8 Br s + 82 -0.535012 3 Br py 226 0.535012 6 Br py + 13 -0.474904 1 C py 44 0.474904 2 C py + + Vector 140 Occ=0.000000D+00 E= 2.351522D-01 Symmetry=eg + MO Center= 2.6D-12, 5.6D-13, 1.1D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.251208 1 C py 44 -1.251208 2 C py + 164 0.737725 5 Br s 260 0.737725 7 Br s + 178 0.618246 5 Br py 274 -0.618246 7 Br py + 12 0.474904 1 C px 43 -0.474904 2 C px + 81 -0.467394 3 Br px 225 0.467394 6 Br px + + Vector 141 Occ=0.000000D+00 E= 2.426953D-01 Symmetry=eu + MO Center= -1.0D-13, -1.0D-13, 1.9D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.812162 1 C px 43 0.812162 2 C px + 68 0.779665 3 Br s 212 -0.779665 6 Br s + 177 -0.760079 5 Br px 273 -0.760079 7 Br px + 13 -0.734260 1 C py 44 -0.734260 2 C py + 130 0.734463 4 Br py 322 0.734463 8 Br py + + Vector 142 Occ=0.000000D+00 E= 2.426953D-01 Symmetry=eu + MO Center= -9.7D-14, 9.5D-14, 6.9D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.812162 1 C py 44 0.812162 2 C py + 12 0.734260 1 C px 43 0.734260 2 C px + 164 0.694848 5 Br s 260 -0.694848 7 Br s + 116 -0.655571 4 Br s 308 0.655571 8 Br s + 178 0.605075 5 Br py 274 0.605075 7 Br py + + Vector 143 Occ=0.000000D+00 E= 2.485435D-01 Symmetry=a2u + MO Center= 1.3D-12, -4.3D-13, -1.1D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.305692 1 C s 36 -2.305692 2 C s + 14 0.897426 1 C pz 45 0.897426 2 C pz + 129 0.798346 4 Br px 178 -0.798346 5 Br py + 274 -0.798346 7 Br py 321 0.798346 8 Br px + 4 -0.754817 1 C s 35 0.754817 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.538522D-01 Symmetry=a1u + MO Center= 8.3D-14, 6.6D-13, -1.7D-12, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.357913 4 Br py 177 0.357913 5 Br px + 273 0.357913 7 Br px 322 0.357913 8 Br py + 148 0.301156 4 Br d -1 198 -0.301156 5 Br d 1 + 294 0.301156 7 Br d 1 340 -0.301156 8 Br d -1 + 81 -0.262010 3 Br px 82 -0.262010 3 Br py + + Vector 145 Occ=0.000000D+00 E= 2.674000D-01 Symmetry=eg + MO Center= 5.7D-13, -2.8D-13, 1.8D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.618809 4 Br pz 323 -0.618809 8 Br pz + 179 -0.563096 5 Br pz 275 0.563096 7 Br pz + 81 -0.387818 3 Br px 177 -0.386623 5 Br px + 225 0.387818 6 Br px 273 0.386623 7 Br px + 129 -0.381547 4 Br px 321 0.381547 8 Br px + + Vector 146 Occ=0.000000D+00 E= 2.674000D-01 Symmetry=eg + MO Center= 1.3D-13, 2.5D-13, 8.5D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.682373 3 Br pz 227 -0.682373 6 Br pz + 80 -0.403116 3 Br pz 224 0.403116 6 Br pz + 130 -0.389112 4 Br py 179 -0.389436 5 Br pz + 275 0.389436 7 Br pz 322 0.389112 8 Br py + 82 -0.382841 3 Br py 178 -0.384035 5 Br py + + Vector 147 Occ=0.000000D+00 E= 2.716868D-01 Symmetry=a2g + MO Center= 1.8D-13, 9.6D-14, 1.5D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.698093 4 Br py 177 0.698093 5 Br px + 273 -0.698093 7 Br px 322 -0.698093 8 Br py + 81 -0.511039 3 Br px 82 -0.511039 3 Br py + 225 0.511039 6 Br px 226 0.511039 6 Br py + 127 -0.415089 4 Br py 174 -0.415089 5 Br px + + Vector 148 Occ=0.000000D+00 E= 2.909337D-01 Symmetry=a1g + MO Center= -3.7D-13, -1.1D-13, -1.5D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.426656 4 Br px 178 -0.426656 5 Br py + 274 0.426656 7 Br py 321 -0.426656 8 Br px + 126 -0.374609 4 Br px 175 0.374609 5 Br py + 271 -0.374609 7 Br py 318 0.374609 8 Br px + 81 -0.312334 3 Br px 82 0.312334 3 Br py + + Vector 149 Occ=0.000000D+00 E= 2.970560D-01 Symmetry=a1g + MO Center= -7.1D-13, -1.9D-13, -3.7D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.777290 1 C pz 45 -0.777290 2 C pz + 83 -0.474373 3 Br pz 131 -0.474373 4 Br pz + 179 -0.474373 5 Br pz 227 0.474373 6 Br pz + 275 0.474373 7 Br pz 323 0.474373 8 Br pz + 101 0.340465 3 Br d 0 149 0.340465 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.015454D-01 Symmetry=a2u + MO Center= 8.9D-14, -7.3D-14, 4.0D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.776798 1 C pz 45 2.776798 2 C pz + 5 -2.435159 1 C s 36 2.435159 2 C s + 4 -0.508361 1 C s 35 0.508361 2 C s + 83 -0.474135 3 Br pz 131 -0.474135 4 Br pz + 179 -0.474135 5 Br pz 227 -0.474135 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.232592D-01 Symmetry=eu + MO Center= -2.7D-12, 1.9D-12, -4.9D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.297421 5 Br d 2 295 -0.297421 7 Br d 2 + 197 -0.293114 5 Br d 0 293 0.293114 7 Br d 0 + 151 0.280900 4 Br d 2 343 -0.280900 8 Br d 2 + 149 0.276408 4 Br d 0 341 -0.276408 8 Br d 0 + 196 -0.262171 5 Br d -1 292 0.262171 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.232592D-01 Symmetry=eu + MO Center= -2.1D-13, -3.2D-12, -2.6D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.383031 3 Br d -2 243 -0.383031 6 Br d -2 + 101 -0.328814 3 Br d 0 245 0.328814 6 Br d 0 + 100 0.212522 3 Br d -1 244 -0.212522 6 Br d -1 + 102 0.209252 3 Br d 1 246 -0.209252 6 Br d 1 + 149 0.178875 4 Br d 0 341 -0.178875 8 Br d 0 + + Vector 153 Occ=0.000000D+00 E= 3.336520D-01 Symmetry=eg + MO Center= 2.6D-12, 3.2D-12, 6.2D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.052456 1 C px 43 -1.052456 2 C px + 177 -0.409877 5 Br px 273 0.409877 7 Br px + 116 -0.369241 4 Br s 308 -0.369241 8 Br s + 68 0.351867 3 Br s 212 0.351867 6 Br s + 150 -0.348934 4 Br d 1 342 -0.348934 8 Br d 1 + + Vector 154 Occ=0.000000D+00 E= 3.336520D-01 Symmetry=eg + MO Center= 1.5D-12, -1.7D-12, 1.3D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.052456 1 C py 44 -1.052456 2 C py + 164 0.416332 5 Br s 260 0.416332 7 Br s + 196 0.378696 5 Br d -1 292 0.378696 7 Br d -1 + 130 -0.359721 4 Br py 322 0.359721 8 Br py + 179 0.354198 5 Br pz 275 -0.354198 7 Br pz + + Vector 155 Occ=0.000000D+00 E= 3.932035D-01 Symmetry=a2g + MO Center= -4.0D-13, -2.0D-13, 4.5D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.367689 4 Br d -1 198 -0.367689 5 Br d 1 + 294 -0.367689 7 Br d 1 340 0.367689 8 Br d -1 + 100 -0.269167 3 Br d -1 102 0.269167 3 Br d 1 + 244 -0.269167 6 Br d -1 246 0.269167 6 Br d 1 + 103 -0.223472 3 Br d 2 247 -0.223472 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.262860D-01 Symmetry=eg + MO Center= -4.0D-12, -1.8D-12, -7.1D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546414 1 C px 43 -0.546414 2 C px + 9 0.512989 1 C px 40 -0.512989 2 C px + 150 0.379516 4 Br d 1 151 -0.378332 4 Br d 2 + 342 0.379516 8 Br d 1 343 -0.378332 8 Br d 2 + 99 -0.335512 3 Br d -2 243 -0.335512 6 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.262860D-01 Symmetry=eg + MO Center= 1.8D-13, 1.2D-13, -1.3D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.546414 1 C py 44 -0.546414 2 C py + 10 0.512989 1 C py 41 -0.512989 2 C py + 196 -0.373242 5 Br d -1 292 -0.373242 7 Br d -1 + 199 -0.361487 5 Br d 2 295 -0.361487 7 Br d 2 + 99 0.357955 3 Br d -2 243 0.357955 6 Br d -2 + + Vector 158 Occ=0.000000D+00 E= 4.440748D-01 Symmetry=eu + MO Center= 1.7D-12, -1.3D-12, 4.2D-12, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.559064 1 C py 44 0.559064 2 C py + 196 -0.512850 5 Br d -1 292 0.512850 7 Br d -1 + 164 0.481102 5 Br s 260 -0.481102 7 Br s + 12 0.468386 1 C px 43 0.468386 2 C px + 150 0.464749 4 Br d 1 342 -0.464749 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.440748D-01 Symmetry=eu + MO Center= -6.9D-13, 2.4D-12, 3.8D-12, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.559064 1 C px 43 0.559064 2 C px + 68 0.528595 3 Br s 212 -0.528595 6 Br s + 13 -0.468386 1 C py 44 -0.468386 2 C py + 83 -0.468137 3 Br pz 227 -0.468137 6 Br pz + 99 -0.416088 3 Br d -2 243 0.416088 6 Br d -2 + + Vector 160 Occ=0.000000D+00 E= 4.740103D-01 Symmetry=eu + MO Center= 4.9D-14, 2.8D-13, 1.7D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.540024 3 Br pz 227 0.540024 6 Br pz + 177 -0.486960 5 Br px 273 -0.486960 7 Br px + 130 0.475855 4 Br py 322 0.475855 8 Br py + 198 -0.444835 5 Br d 1 294 0.444835 7 Br d 1 + 148 -0.428447 4 Br d -1 340 0.428447 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 4.740103D-01 Symmetry=eu + MO Center= -2.2D-13, -4.4D-13, 3.6D-14, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.476251 5 Br pz 275 -0.476251 7 Br pz + 131 0.459099 4 Br pz 323 0.459099 8 Br pz + 81 0.376939 3 Br px 225 0.376939 6 Br px + 100 -0.371690 3 Br d -1 102 0.370805 3 Br d 1 + 244 0.371690 6 Br d -1 246 -0.370805 6 Br d 1 + + Vector 162 Occ=0.000000D+00 E= 4.882905D-01 Symmetry=a2u + MO Center= 9.2D-13, 2.7D-13, -3.9D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.287680 1 C s 35 -1.287680 2 C s + 99 0.445176 3 Br d -2 243 -0.445176 6 Br d -2 + 5 -0.396113 1 C s 36 0.396113 2 C s + 151 -0.385534 4 Br d 2 199 0.385534 5 Br d 2 + 295 -0.385534 7 Br d 2 343 0.385534 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 4.898737D-01 Symmetry=a1g + MO Center= 1.1D-12, 3.0D-13, 3.9D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.003728 1 C s 35 2.003728 2 C s + 5 -1.101873 1 C s 36 -1.101873 2 C s + 99 0.394855 3 Br d -2 243 0.394855 6 Br d -2 + 151 -0.341954 4 Br d 2 199 0.341954 5 Br d 2 + 295 0.341954 7 Br d 2 343 -0.341954 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.136393D-01 Symmetry=a1u + MO Center= -3.9D-13, -2.8D-13, -1.2D-12, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.614603 4 Br py 177 0.614603 5 Br px + 273 0.614603 7 Br px 322 0.614603 8 Br py + 103 -0.470180 3 Br d 2 247 0.470180 6 Br d 2 + 81 -0.449921 3 Br px 82 -0.449921 3 Br py + 225 -0.449921 6 Br px 226 -0.449921 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.389722D-01 Symmetry=eg + MO Center= -1.0D-13, 4.8D-14, -1.9D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.984046 4 Br pz 323 -0.984046 8 Br pz + 177 -0.606294 5 Br px 273 0.606294 7 Br px + 81 -0.593776 3 Br px 225 0.593776 6 Br px + 179 -0.560760 5 Br pz 275 0.560760 7 Br pz + 129 -0.540902 4 Br px 321 0.540902 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.389722D-01 Symmetry=eg + MO Center= 7.5D-13, 3.2D-13, -2.0D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.891894 3 Br pz 227 -0.891894 6 Br pz + 179 -0.812524 5 Br pz 275 0.812524 7 Br pz + 130 -0.619747 4 Br py 322 0.619747 8 Br py + 82 -0.566872 3 Br py 226 0.566872 6 Br py + 178 -0.554354 5 Br py 274 0.554354 7 Br py + + Vector 167 Occ=0.000000D+00 E= 5.553121D-01 Symmetry=a2g + MO Center= 1.3D-13, 3.7D-14, 1.5D-12, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909392 4 Br py 177 0.909392 5 Br px + 273 -0.909392 7 Br px 322 -0.909392 8 Br py + 81 -0.665721 3 Br px 82 -0.665721 3 Br py + 225 0.665721 6 Br px 226 0.665721 6 Br py + 103 -0.451813 3 Br d 2 247 -0.451813 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.269995D-01 Symmetry=a2u + MO Center= 3.2D-13, 4.8D-14, -1.2D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 17.744300 1 C s 36 -17.744300 2 C s + 14 -10.631865 1 C pz 45 -10.631865 2 C pz + 83 0.875257 3 Br pz 131 0.875257 4 Br pz + 179 0.875257 5 Br pz 227 0.875257 6 Br pz + 275 0.875257 7 Br pz 323 0.875257 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 6.653189D-01 Symmetry=eu + MO Center= -2.8D-13, 8.9D-13, -4.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.726497 1 C px 43 1.726497 2 C px + 13 -1.561328 1 C py 44 -1.561328 2 C py + 68 0.787537 3 Br s 212 -0.787537 6 Br s + 9 -0.598049 1 C px 40 -0.598049 2 C px + 101 0.597428 3 Br d 0 245 -0.597428 6 Br d 0 + + Vector 170 Occ=0.000000D+00 E= 6.653189D-01 Symmetry=eu + MO Center= -2.2D-13, -4.5D-13, 9.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.726497 1 C py 44 1.726497 2 C py + 12 1.561328 1 C px 43 1.561328 2 C px + 164 0.701809 5 Br s 260 -0.701809 7 Br s + 116 -0.662246 4 Br s 308 0.662246 8 Br s + 10 -0.598049 1 C py 41 -0.598049 2 C py + + Vector 171 Occ=0.000000D+00 E= 6.791581D-01 Symmetry=a2u + MO Center= 4.8D-13, 2.4D-13, 1.1D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 15.189592 1 C s 36 -15.189592 2 C s + 4 -3.785758 1 C s 35 3.785758 2 C s + 14 -3.533447 1 C pz 45 -3.533447 2 C pz + 68 -1.193290 3 Br s 116 -1.193290 4 Br s + 164 -1.193290 5 Br s 212 1.193290 6 Br s + + Vector 172 Occ=0.000000D+00 E= 6.978641D-01 Symmetry=eg + MO Center= 2.3D-13, 1.7D-14, 5.9D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.937389 1 C py 44 -5.937389 2 C py + 12 -4.434685 1 C px 43 4.434685 2 C px + 68 -2.529483 3 Br s 212 -2.529483 6 Br s + 164 1.582115 5 Br s 260 1.582115 7 Br s + 116 0.947368 4 Br s 308 0.947368 8 Br s + + Vector 173 Occ=0.000000D+00 E= 6.978641D-01 Symmetry=eg + MO Center= -5.6D-14, -1.5D-13, -4.2D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.937389 1 C px 43 -5.937389 2 C px + 13 4.434685 1 C py 44 -4.434685 2 C py + 116 -2.373832 4 Br s 308 -2.373832 8 Br s + 164 2.007361 5 Br s 260 2.007361 7 Br s + 126 0.844167 4 Br px 318 -0.844167 8 Br px + + Vector 174 Occ=0.000000D+00 E= 7.049368D-01 Symmetry=a1g + MO Center= 1.1D-12, 1.8D-13, -2.7D-15, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.765393 1 C pz 45 -4.765393 2 C pz + 4 1.692181 1 C s 35 1.692181 2 C s + 83 -0.838480 3 Br pz 131 -0.838480 4 Br pz + 179 -0.838480 5 Br pz 227 0.838480 6 Br pz + 275 0.838480 7 Br pz 323 0.838480 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 7.662470D-01 Symmetry=eg + MO Center= -3.5D-14, -2.3D-13, -7.9D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.783397 1 C py 44 -3.783397 2 C py + 164 1.514295 5 Br s 260 1.514295 7 Br s + 68 -1.042529 3 Br s 212 -1.042529 6 Br s + 147 0.594918 4 Br d -2 339 0.594918 8 Br d -2 + 163 -0.575895 5 Br s 259 -0.575895 7 Br s + + Vector 176 Occ=0.000000D+00 E= 7.662470D-01 Symmetry=eg + MO Center= 1.1D-13, 6.7D-14, -4.7D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.783397 1 C px 43 -3.783397 2 C px + 116 -1.476183 4 Br s 308 -1.476183 8 Br s + 68 1.146652 3 Br s 212 1.146652 6 Br s + 195 -0.596377 5 Br d -2 291 -0.596377 7 Br d -2 + 115 0.561400 4 Br s 307 0.561400 8 Br s + + Vector 177 Occ=0.000000D+00 E= 7.938036D-01 Symmetry=eu + MO Center= 3.1D-13, -1.9D-13, 4.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.770181 1 C px 43 0.770181 2 C px + 13 -0.708892 1 C py 44 -0.708892 2 C py + 23 -0.485177 1 C d 1 54 0.485177 2 C d 1 + 67 0.462979 3 Br s 211 -0.462979 6 Br s + 21 -0.446568 1 C d -1 52 0.446568 2 C d -1 + + Vector 178 Occ=0.000000D+00 E= 7.938036D-01 Symmetry=eu + MO Center= -1.2D-13, 1.9D-13, 6.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.770181 1 C py 44 0.770181 2 C py + 12 0.708892 1 C px 43 0.708892 2 C px + 21 0.485177 1 C d -1 52 -0.485177 2 C d -1 + 23 -0.446568 1 C d 1 54 0.446568 2 C d 1 + 103 -0.440373 3 Br d 2 247 0.440373 6 Br d 2 + + Vector 179 Occ=0.000000D+00 E= 8.341368D-01 Symmetry=a1g + MO Center= 4.5D-14, -3.0D-15, 3.6D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.891687 1 C pz 45 -1.891687 2 C pz + 4 1.512632 1 C s 35 1.512632 2 C s + 22 -0.934573 1 C d 0 53 -0.934573 2 C d 0 + 68 -0.696144 3 Br s 116 -0.696144 4 Br s + 164 -0.696144 5 Br s 212 -0.696144 6 Br s + + Vector 180 Occ=0.000000D+00 E= 8.693438D-01 Symmetry=eu + MO Center= -3.3D-13, -2.4D-14, 3.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.886388 1 C d -2 51 -0.886388 2 C d -2 + 67 0.532994 3 Br s 211 -0.532994 6 Br s + 78 0.409604 3 Br px 222 0.409604 6 Br px + 79 -0.400785 3 Br py 223 -0.400785 6 Br py + 126 0.327819 4 Br px 318 0.327819 8 Br px + + Vector 181 Occ=0.000000D+00 E= 8.693438D-01 Symmetry=eu + MO Center= -1.8D-14, 9.6D-14, 2.6D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.886388 1 C d 2 55 -0.886388 2 C d 2 + 175 0.478849 5 Br py 271 0.478849 7 Br py + 163 0.475092 5 Br s 259 -0.475092 7 Br s + 115 -0.448081 4 Br s 126 0.448003 4 Br px + 307 0.448081 8 Br s 318 0.448003 8 Br px + + Vector 182 Occ=0.000000D+00 E= 8.912518D-01 Symmetry=eg + MO Center= -3.9D-13, 4.2D-13, -1.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.322073 3 Br s 212 2.322073 6 Br s + 13 -1.807696 1 C py 44 1.807696 2 C py + 67 -1.484507 3 Br s 211 -1.484507 6 Br s + 164 -1.445815 5 Br s 260 -1.445815 7 Br s + 12 1.359223 1 C px 43 -1.359223 2 C px + + Vector 183 Occ=0.000000D+00 E= 8.912518D-01 Symmetry=eg + MO Center= -9.8D-14, -1.0D-14, 4.9D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.175391 4 Br s 308 2.175391 8 Br s + 164 -1.846558 5 Br s 260 -1.846558 7 Br s + 12 -1.807696 1 C px 43 1.807696 2 C px + 115 -1.390732 4 Br s 307 -1.390732 8 Br s + 13 -1.359223 1 C py 44 1.359223 2 C py + + Vector 184 Occ=0.000000D+00 E= 9.372704D-01 Symmetry=a2u + MO Center= -6.3D-14, -3.0D-13, -1.3D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.624084 1 C s 36 -5.624084 2 C s + 14 -2.627090 1 C pz 45 -2.627090 2 C pz + 4 2.518110 1 C s 35 -2.518110 2 C s + 11 -2.472283 1 C pz 42 -2.472283 2 C pz + 22 2.004551 1 C d 0 53 -2.004551 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 9.724123D-01 Symmetry=a2u + MO Center= 7.0D-13, -5.5D-13, 8.3D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.964179 1 C s 36 -7.964179 2 C s + 68 -3.006384 3 Br s 116 -3.006384 4 Br s + 164 -3.006384 5 Br s 212 3.006384 6 Br s + 260 3.006384 7 Br s 308 3.006384 8 Br s + 4 -1.702568 1 C s 35 1.702568 2 C s + + Vector 186 Occ=0.000000D+00 E= 1.010034D+00 Symmetry=a1g + MO Center= 7.3D-14, 5.9D-14, 1.1D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.406278 1 C s 36 4.406278 2 C s + 68 -2.381848 3 Br s 116 -2.381848 4 Br s + 164 -2.381848 5 Br s 212 -2.381848 6 Br s + 260 -2.381848 7 Br s 308 -2.381848 8 Br s + 67 1.428097 3 Br s 115 1.428097 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.038068D+00 Symmetry=eu + MO Center= 2.6D-13, -1.6D-13, 2.3D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.886387 5 Br s 260 3.886387 7 Br s + 116 3.668131 4 Br s 308 -3.668131 8 Br s + 13 -2.571199 1 C py 44 -2.571199 2 C py + 12 -2.326134 1 C px 43 -2.326134 2 C px + 163 1.933296 5 Br s 259 -1.933296 7 Br s + + Vector 188 Occ=0.000000D+00 E= 1.038068D+00 Symmetry=eu + MO Center= -1.6D-14, 1.7D-13, 3.5D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.361603 3 Br s 212 -4.361603 6 Br s + 12 2.571199 1 C px 43 2.571199 2 C px + 116 -2.369817 4 Br s 308 2.369817 8 Br s + 13 -2.326134 1 C py 44 -2.326134 2 C py + 67 -2.169694 3 Br s 211 2.169694 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.047951D+00 Symmetry=eg + MO Center= -1.4D-13, 2.3D-13, -2.2D-15, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.815542 1 C py 44 -2.815542 2 C py + 68 -2.678474 3 Br s 212 -2.678474 6 Br s + 164 2.277380 5 Br s 260 2.277380 7 Br s + 67 1.251938 3 Br s 211 1.251938 6 Br s + 12 -1.193953 1 C px 43 1.193953 2 C px + + Vector 190 Occ=0.000000D+00 E= 1.047951D+00 Symmetry=eg + MO Center= -2.5D-14, -4.5D-14, -2.4D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -2.861264 4 Br s 308 -2.861264 8 Br s + 12 2.815542 1 C px 43 -2.815542 2 C px + 164 1.777989 5 Br s 260 1.777989 7 Br s + 115 1.337375 4 Br s 307 1.337375 8 Br s + 13 1.193953 1 C py 44 -1.193953 2 C py + + Vector 191 Occ=0.000000D+00 E= 1.203936D+00 Symmetry=a1g + MO Center= -9.3D-13, -1.2D-13, -1.3D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.039390 1 C s 36 1.039390 2 C s + 4 0.802424 1 C s 35 0.802424 2 C s + 68 -0.805905 3 Br s 116 -0.805905 4 Br s + 164 -0.805905 5 Br s 212 -0.805905 6 Br s + 260 -0.805905 7 Br s 308 -0.805905 8 Br s + + Vector 192 Occ=0.000000D+00 E= 1.227482D+00 Symmetry=eg + MO Center= -2.5D-12, -6.1D-13, -2.4D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.803698 1 C px 40 -0.803698 2 C px + 116 -0.637873 4 Br s 308 -0.637873 8 Br s + 145 -0.524770 4 Br d 1 337 -0.524770 8 Br d 1 + 150 0.505006 4 Br d 1 342 0.505006 8 Br d 1 + 95 -0.454434 3 Br d -1 239 -0.454434 6 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.227482D+00 Symmetry=eg + MO Center= -5.8D-13, -1.7D-13, -5.4D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.803698 1 C py 41 -0.803698 2 C py + 68 -0.551639 3 Br s 164 0.553189 5 Br s + 212 -0.551639 6 Br s 260 0.553189 7 Br s + 97 0.484189 3 Br d 1 241 0.484189 6 Br d 1 + 102 -0.423359 3 Br d 1 246 -0.423359 6 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.241370D+00 Symmetry=a1u + MO Center= -7.4D-13, -2.9D-13, -9.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.403686 3 Br d 2 242 -0.403686 6 Br d 2 + 143 0.382775 4 Br d -1 193 -0.382775 5 Br d 1 + 289 0.382775 7 Br d 1 335 -0.382775 8 Br d -1 + 142 0.349602 4 Br d -2 190 -0.349602 5 Br d -2 + 286 0.349602 7 Br d -2 334 -0.349602 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.245066D+00 Symmetry=a2u + MO Center= -8.2D-13, -4.0D-13, 2.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.594651 1 C s 35 -2.594651 2 C s + 11 -1.183088 1 C pz 42 -1.183088 2 C pz + 5 -1.122423 1 C s 36 1.122423 2 C s + 14 0.769734 1 C pz 45 0.769734 2 C pz + 3 -0.630524 1 C s 34 0.630524 2 C s + + Vector 196 Occ=0.000000D+00 E= 1.252322D+00 Symmetry=eu + MO Center= -1.1D-13, -2.8D-14, -9.2D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.528837 1 C px 40 0.528837 2 C px + 10 -0.478080 1 C py 41 -0.478080 2 C py + 142 0.458059 4 Br d -2 190 0.459250 5 Br d -2 + 286 -0.459250 7 Br d -2 334 -0.458059 8 Br d -2 + 68 0.454843 3 Br s 212 -0.454843 6 Br s + + Vector 197 Occ=0.000000D+00 E= 1.252322D+00 Symmetry=eu + MO Center= 6.0D-13, 3.3D-13, 8.4D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.528837 1 C py 41 0.528837 2 C py + 9 0.478080 1 C px 40 0.478080 2 C px + 98 0.465475 3 Br d 2 242 -0.465475 6 Br d 2 + 146 0.445611 4 Br d 2 194 0.444420 5 Br d 2 + 290 -0.444420 7 Br d 2 338 -0.445611 8 Br d 2 + + Vector 198 Occ=0.000000D+00 E= 1.256888D+00 Symmetry=eu + MO Center= -4.5D-13, -3.9D-13, -1.7D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.940858 5 Br s 260 0.940858 7 Br s + 116 0.887628 4 Br s 308 -0.887628 8 Br s + 13 -0.751744 1 C py 44 -0.751744 2 C py + 12 -0.679573 1 C px 43 -0.679573 2 C px + 191 -0.565940 5 Br d -1 287 0.565940 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.256888D+00 Symmetry=eu + MO Center= -6.2D-13, 3.5D-13, -2.4D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.055677 3 Br s 212 -1.055677 6 Br s + 12 0.751744 1 C px 43 0.751744 2 C px + 13 -0.679573 1 C py 44 -0.679573 2 C py + 116 -0.573938 4 Br s 308 0.573938 8 Br s + 164 -0.481739 5 Br s 260 0.481739 7 Br s + + Vector 200 Occ=0.000000D+00 E= 1.259714D+00 Symmetry=eg + MO Center= 9.8D-13, -3.9D-13, 1.9D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.684024 1 C px 43 -0.684024 2 C px + 68 0.595432 3 Br s 212 0.595432 6 Br s + 193 0.531292 5 Br d 1 289 0.531292 7 Br d 1 + 94 -0.480363 3 Br d -2 238 -0.480363 6 Br d -2 + 116 -0.445590 4 Br s 308 -0.445590 8 Br s + + Vector 201 Occ=0.000000D+00 E= 1.259714D+00 Symmetry=eg + MO Center= 5.9D-13, 8.3D-13, 1.6D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.684024 1 C py 44 -0.684024 2 C py + 164 0.601034 5 Br s 260 0.601034 7 Br s + 116 -0.430285 4 Br s 308 -0.430285 8 Br s + 194 -0.418459 5 Br d 2 290 -0.418459 7 Br d 2 + 97 0.400318 3 Br d 1 241 0.400318 6 Br d 1 + + Vector 202 Occ=0.000000D+00 E= 1.284222D+00 Symmetry=a2g + MO Center= 4.5D-13, 8.0D-14, -3.5D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.521499 3 Br d 2 242 0.521499 6 Br d 2 + 103 -0.488737 3 Br d 2 247 -0.488737 6 Br d 2 + 142 0.451631 4 Br d -2 190 -0.451631 5 Br d -2 + 286 -0.451631 7 Br d -2 334 0.451631 8 Br d -2 + 147 -0.423258 4 Br d -2 195 0.423258 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.284312D+00 Symmetry=a1g + MO Center= -2.5D-13, -1.0D-13, -1.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.214399 1 C s 36 -1.214399 2 C s + 4 1.146362 1 C s 35 1.146362 2 C s + 3 -0.580008 1 C s 34 -0.580008 2 C s + 68 0.459054 3 Br s 116 0.459054 4 Br s + 164 0.459054 5 Br s 212 0.459054 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.291748D+00 Symmetry=eg + MO Center= -2.0D-12, -6.6D-13, -8.0D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.725487 1 C py 44 -0.725487 2 C py + 68 -0.724523 3 Br s 212 -0.724523 6 Br s + 12 -0.635179 1 C px 43 0.635179 2 C px + 164 0.403906 5 Br s 260 0.403906 7 Br s + 194 -0.326626 5 Br d 2 290 -0.326626 7 Br d 2 + + Vector 205 Occ=0.000000D+00 E= 1.291748D+00 Symmetry=eg + MO Center= -7.1D-13, 8.0D-14, 6.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.725487 1 C px 43 -0.725487 2 C px + 116 -0.651499 4 Br s 308 -0.651499 8 Br s + 13 0.635179 1 C py 44 -0.635179 2 C py + 164 0.603412 5 Br s 260 0.603412 7 Br s + 98 0.466279 3 Br d 2 242 0.466279 6 Br d 2 + + Vector 206 Occ=0.000000D+00 E= 1.297105D+00 Symmetry=a2u + MO Center= 1.0D-12, 1.8D-13, 7.1D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.324659 1 C s 36 -3.324659 2 C s + 4 1.442657 1 C s 35 -1.442657 2 C s + 68 -0.953056 3 Br s 116 -0.953056 4 Br s + 164 -0.953056 5 Br s 212 0.953056 6 Br s + 260 0.953056 7 Br s 308 0.953056 8 Br s + + Vector 207 Occ=0.000000D+00 E= 1.308080D+00 Symmetry=eg + MO Center= 3.4D-13, -5.1D-13, -7.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.535800 1 C px 43 -0.535800 2 C px + 13 -0.523465 1 C py 44 0.523465 2 C py + 68 0.525395 3 Br s 212 0.525395 6 Br s + 142 0.441926 4 Br d -2 190 0.443887 5 Br d -2 + 286 0.443887 7 Br d -2 334 0.441926 8 Br d -2 + + Vector 208 Occ=0.000000D+00 E= 1.308080D+00 Symmetry=eg + MO Center= -7.2D-13, 4.1D-13, -1.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.535800 1 C py 44 -0.535800 2 C py + 12 0.523465 1 C px 43 -0.523465 2 C px + 98 0.491510 3 Br d 2 242 0.491510 6 Br d 2 + 164 0.458065 5 Br s 260 0.458065 7 Br s + 116 -0.451946 4 Br s 308 -0.451946 8 Br s + + Vector 209 Occ=0.000000D+00 E= 1.308192D+00 Symmetry=a1g + MO Center= -1.2D-12, -4.3D-13, 4.4D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545716 1 C s 36 0.545716 2 C s + 14 0.515513 1 C pz 45 -0.515513 2 C pz + 96 -0.429883 3 Br d 0 144 -0.429883 4 Br d 0 + 192 -0.429883 5 Br d 0 240 -0.429883 6 Br d 0 + 288 -0.429883 7 Br d 0 336 -0.429883 8 Br d 0 + + Vector 210 Occ=0.000000D+00 E= 1.316853D+00 Symmetry=a1u + MO Center= 2.0D-12, 5.9D-13, -1.0D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.492280 4 Br d -1 193 -0.492280 5 Br d 1 + 289 0.492280 7 Br d 1 335 -0.492280 8 Br d -1 + 98 -0.378130 3 Br d 2 242 0.378130 6 Br d 2 + 95 -0.360374 3 Br d -1 97 0.360374 3 Br d 1 + 239 0.360374 6 Br d -1 241 -0.360374 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.331818D+00 Symmetry=eu + MO Center= 1.3D-12, 1.1D-12, 1.9D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.520005 5 Br d 0 288 0.520005 7 Br d 0 + 144 0.490586 4 Br d 0 336 -0.490586 8 Br d 0 + 197 0.381424 5 Br d 0 293 -0.381424 7 Br d 0 + 194 0.374515 5 Br d 2 290 -0.374515 7 Br d 2 + 146 0.364949 4 Br d 2 338 -0.364949 8 Br d 2 + + Vector 212 Occ=0.000000D+00 E= 1.331818D+00 Symmetry=eu + MO Center= -2.2D-13, -7.6D-13, 1.1D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.583465 3 Br d 0 240 -0.583465 6 Br d 0 + 101 -0.427972 3 Br d 0 245 0.427972 6 Br d 0 + 94 -0.424498 3 Br d -2 238 0.424498 6 Br d -2 + 99 0.319977 3 Br d -2 243 -0.319977 6 Br d -2 + 144 -0.317210 4 Br d 0 336 0.317210 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.337621D+00 Symmetry=a2g + MO Center= -1.0D-11, -3.0D-12, 1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.495322 4 Br d -1 193 -0.495322 5 Br d 1 + 289 -0.495322 7 Br d 1 335 0.495322 8 Br d -1 + 148 -0.388563 4 Br d -1 198 0.388563 5 Br d 1 + 294 0.388563 7 Br d 1 340 -0.388563 8 Br d -1 + 95 -0.362601 3 Br d -1 97 0.362601 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.342924D+00 Symmetry=eu + MO Center= 7.5D-12, 7.5D-12, 4.9D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.653730 5 Br d 1 289 -0.653730 7 Br d 1 + 143 0.615216 4 Br d -1 335 -0.615216 8 Br d -1 + 198 -0.505075 5 Br d 1 294 0.505075 7 Br d 1 + 148 -0.474798 4 Br d -1 340 0.474798 8 Br d -1 + 94 0.245228 3 Br d -2 238 -0.245228 6 Br d -2 + + Vector 215 Occ=0.000000D+00 E= 1.342924D+00 Symmetry=eu + MO Center= 4.9D-12, -3.8D-12, 2.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.544198 3 Br d -1 239 -0.544198 6 Br d -1 + 97 -0.540329 3 Br d 1 241 0.540329 6 Br d 1 + 100 -0.422813 3 Br d -1 244 0.422813 6 Br d -1 + 102 0.418556 3 Br d 1 246 -0.418556 6 Br d 1 + 143 0.414491 4 Br d -1 335 -0.414491 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.378479D+00 Symmetry=eg + MO Center= 3.1D-13, 8.6D-14, 6.4D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.240304 1 C px 43 -1.240304 2 C px + 13 0.641032 1 C py 44 -0.641032 2 C py + 144 -0.519857 4 Br d 0 336 -0.519857 8 Br d 0 + 149 0.412759 4 Br d 0 341 0.412759 8 Br d 0 + 116 -0.372874 4 Br s 308 -0.372874 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.378479D+00 Symmetry=eg + MO Center= -2.4D-13, -5.5D-14, 4.7D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.240304 1 C py 44 -1.240304 2 C py + 12 -0.641032 1 C px 43 0.641032 2 C px + 96 -0.507032 3 Br d 0 240 -0.507032 6 Br d 0 + 101 0.402577 3 Br d 0 245 0.402577 6 Br d 0 + 192 0.393386 5 Br d 0 288 0.393386 7 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.403201D+00 Symmetry=a1u + MO Center= -5.6D-14, 2.6D-14, 2.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.289969 3 Br f 2 253 0.289969 6 Br f 2 + 153 0.251120 4 Br f -2 201 -0.251120 5 Br f -2 + 297 -0.251120 7 Br f -2 345 0.251120 8 Br f -2 + 154 0.211304 4 Br f -1 204 -0.211304 5 Br f 1 + 300 -0.211304 7 Br f 1 346 0.211304 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.414318D+00 Symmetry=eu + MO Center= -5.7D-13, -4.2D-13, -5.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.732943 1 C px 43 0.732943 2 C px + 13 -0.662450 1 C py 44 -0.662450 2 C py + 68 0.609771 3 Br s 212 -0.609771 6 Br s + 146 -0.341101 4 Br d 2 338 0.341101 8 Br d 2 + 116 -0.331563 4 Br s 308 0.331563 8 Br s + + Vector 220 Occ=0.000000D+00 E= 1.414318D+00 Symmetry=eu + MO Center= -4.8D-13, 1.7D-13, -3.9D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.732943 1 C py 44 0.732943 2 C py + 12 0.662450 1 C px 43 0.662450 2 C px + 164 0.543479 5 Br s 260 -0.543479 7 Br s + 116 -0.512675 4 Br s 308 0.512675 8 Br s + 98 0.445063 3 Br d 2 242 -0.445063 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.425971D+00 Symmetry=a2u + MO Center= -1.4D-12, -3.2D-13, -2.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.557775 1 C s 36 -3.557775 2 C s + 14 -2.231027 1 C pz 45 -2.231027 2 C pz + 4 1.710710 1 C s 35 -1.710710 2 C s + 11 -1.251218 1 C pz 42 -1.251218 2 C pz + 22 0.632942 1 C d 0 53 -0.632942 2 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.452398D+00 Symmetry=a1g + MO Center= -1.0D-12, -3.1D-13, -1.9D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.939077 1 C pz 45 -1.939077 2 C pz + 4 1.807782 1 C s 35 1.807782 2 C s + 5 -0.921097 1 C s 36 -0.921097 2 C s + 3 -0.724662 1 C s 34 -0.724662 2 C s + 150 -0.485045 4 Br d 1 196 -0.485045 5 Br d -1 + + Vector 223 Occ=0.000000D+00 E= 1.456575D+00 Symmetry=eg + MO Center= -1.2D-12, -1.8D-12, -2.9D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.658727 1 C px 43 -0.658727 2 C px + 157 0.284053 4 Br f 2 349 -0.284053 8 Br f 2 + 105 0.273138 3 Br f -2 249 -0.273138 6 Br f -2 + 155 0.251983 4 Br f 0 347 -0.251983 8 Br f 0 + 153 0.209650 4 Br f -2 345 -0.209650 8 Br f -2 + + Vector 224 Occ=0.000000D+00 E= 1.456575D+00 Symmetry=eg + MO Center= -1.4D-12, 8.2D-13, 5.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.658727 1 C py 44 -0.658727 2 C py + 205 0.298371 5 Br f 2 301 -0.298371 7 Br f 2 + 203 -0.258750 5 Br f 0 299 0.258750 7 Br f 0 + 105 -0.247399 3 Br f -2 249 0.247399 6 Br f -2 + 201 -0.203693 5 Br f -2 297 0.203693 7 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.466788D+00 Symmetry=eu + MO Center= 1.2D-12, -2.2D-13, 2.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.476923 1 C py 44 0.476923 2 C py + 12 0.431117 1 C px 43 0.431117 2 C px + 203 -0.282708 5 Br f 0 299 -0.282708 7 Br f 0 + 10 -0.273071 1 C py 41 -0.273071 2 C py + 155 0.266707 4 Br f 0 347 0.266707 8 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.466788D+00 Symmetry=eu + MO Center= -6.2D-13, 8.9D-13, 8.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.476923 1 C px 43 0.476923 2 C px + 13 -0.431117 1 C py 44 -0.431117 2 C py + 107 -0.317205 3 Br f 0 251 -0.317205 6 Br f 0 + 68 0.286676 3 Br s 212 -0.286676 6 Br s + 9 -0.273071 1 C px 40 -0.273071 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.473404D+00 Symmetry=a2g + MO Center= 1.4D-12, 3.0D-13, -2.5D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.289921 3 Br f 2 253 -0.289921 6 Br f 2 + 153 0.251079 4 Br f -2 154 -0.252095 4 Br f -1 + 201 -0.251079 5 Br f -2 204 0.252095 5 Br f 1 + 297 0.251079 7 Br f -2 300 -0.252095 7 Br f 1 + 345 -0.251079 8 Br f -2 346 0.252095 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.475711D+00 Symmetry=a1g + MO Center= 9.1D-13, 1.2D-13, -5.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.011341 1 C s 35 3.011341 2 C s + 3 -1.743912 1 C s 34 -1.743912 2 C s + 5 -1.382416 1 C s 36 -1.382416 2 C s + 11 0.315719 1 C pz 42 -0.315719 2 C pz + 123 0.296486 4 Br px 172 -0.296486 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.489917D+00 Symmetry=a2u + MO Center= -1.7D-13, 1.1D-14, 7.8D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.562990 1 C s 36 -6.562990 2 C s + 14 -5.621163 1 C pz 45 -5.621163 2 C pz + 4 2.044275 1 C s 35 -2.044275 2 C s + 11 -1.060814 1 C pz 42 -1.060814 2 C pz + 22 0.763660 1 C d 0 53 -0.763660 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.492529D+00 Symmetry=a1u + MO Center= -3.0D-12, -1.1D-12, 2.4D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.302763 4 Br py 174 0.302763 5 Br px + 270 0.302763 7 Br px 319 0.302763 8 Br py + 124 -0.268952 4 Br py 171 -0.268952 5 Br px + 267 -0.268952 7 Br px 316 -0.268952 8 Br py + 154 -0.249119 4 Br f -1 204 0.249119 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.499559D+00 Symmetry=eu + MO Center= -1.2D-11, 1.8D-11, -1.1D-10, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805206 1 C px 43 0.805206 2 C px + 13 -0.727924 1 C py 44 -0.727924 2 C py + 68 0.515801 3 Br s 212 -0.515801 6 Br s + 78 0.417823 3 Br px 222 0.417823 6 Br px + 126 0.394192 4 Br px 318 0.394192 8 Br px + + Vector 232 Occ=0.000000D+00 E= 1.499559D+00 Symmetry=eu + MO Center= 1.0D-11, -1.2D-11, -7.7D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.805206 1 C py 44 0.805206 2 C py + 12 0.727924 1 C px 43 0.727924 2 C px + 164 0.459697 5 Br s 260 -0.459697 7 Br s + 175 0.437789 5 Br py 271 0.437789 7 Br py + 116 -0.433696 4 Br s 308 0.433696 8 Br s + + Vector 233 Occ=0.000000D+00 E= 1.499789D+00 Symmetry=eg + MO Center= -1.8D-11, 2.0D-12, 7.9D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.562730 1 C px 43 -0.562730 2 C px + 13 0.354240 1 C py 44 -0.354240 2 C py + 128 0.351080 4 Br pz 320 -0.351080 8 Br pz + 79 0.316997 3 Br py 223 -0.316997 6 Br py + 76 -0.311392 3 Br py 220 0.311392 6 Br py + + Vector 234 Occ=0.000000D+00 E= 1.499789D+00 Symmetry=eg + MO Center= 2.3D-11, -7.0D-12, 9.9D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.562730 1 C py 44 -0.562730 2 C py + 127 0.416717 4 Br py 319 -0.416717 8 Br py + 124 -0.404105 4 Br py 316 0.404105 8 Br py + 80 0.358351 3 Br pz 224 -0.358351 6 Br pz + 12 -0.354240 1 C px 43 0.354240 2 C px + + Vector 235 Occ=0.000000D+00 E= 1.509517D+00 Symmetry=eu + MO Center= 1.8D-12, -9.9D-13, 2.7D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.399335 1 C py 44 0.399335 2 C py + 79 0.384640 3 Br py 223 0.384640 6 Br py + 127 0.368103 4 Br py 319 0.368103 8 Br py + 12 0.360999 1 C px 43 0.360999 2 C px + 76 -0.360163 3 Br py 220 -0.360163 6 Br py + + Vector 236 Occ=0.000000D+00 E= 1.509517D+00 Symmetry=eu + MO Center= -1.7D-13, 1.6D-12, 1.9D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.399335 1 C px 43 0.399335 2 C px + 174 0.398614 5 Br px 270 0.398614 7 Br px + 171 -0.385298 5 Br px 267 -0.385298 7 Br px + 127 -0.363431 4 Br py 319 -0.363431 8 Br py + 13 -0.360999 1 C py 44 -0.360999 2 C py + + Vector 237 Occ=0.000000D+00 E= 1.522796D+00 Symmetry=a2u + MO Center= 1.9D-13, -3.2D-14, 5.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.181814 1 C s 36 -6.181814 2 C s + 14 -3.769515 1 C pz 45 -3.769515 2 C pz + 4 2.273488 1 C s 35 -2.273488 2 C s + 11 -1.411798 1 C pz 42 -1.411798 2 C pz + 22 0.894335 1 C d 0 53 -0.894335 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.538747D+00 Symmetry=a1g + MO Center= 4.4D-13, 8.7D-14, 2.6D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.542672 1 C pz 45 -2.542672 2 C pz + 11 -0.653541 1 C pz 42 0.653541 2 C pz + 150 -0.542961 4 Br d 1 196 -0.542961 5 Br d -1 + 292 -0.542961 7 Br d -1 342 -0.542961 8 Br d 1 + 83 -0.481143 3 Br pz 131 -0.481143 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.551227D+00 Symmetry=eu + MO Center= -2.1D-13, 2.6D-13, -3.8D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.522200 1 C py 44 0.522200 2 C py + 12 0.472073 1 C px 43 0.472073 2 C px + 10 -0.361769 1 C py 41 -0.361769 2 C py + 79 -0.362260 3 Br py 223 -0.362260 6 Br py + 78 -0.350659 3 Br px 222 -0.350659 6 Br px + + Vector 240 Occ=0.000000D+00 E= 1.551227D+00 Symmetry=eu + MO Center= 2.8D-13, -3.7D-13, -5.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.522200 1 C px 43 0.522200 2 C px + 13 -0.472073 1 C py 44 -0.472073 2 C py + 174 -0.414754 5 Br px 270 -0.414754 7 Br px + 127 0.386528 4 Br py 319 0.386528 8 Br py + 171 0.367600 5 Br px 267 0.367600 7 Br px + + Vector 241 Occ=0.000000D+00 E= 1.553534D+00 Symmetry=eg + MO Center= -1.1D-12, 6.1D-13, 4.9D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.736764 1 C px 43 -0.736764 2 C px + 80 0.724834 3 Br pz 224 -0.724834 6 Br pz + 77 -0.711790 3 Br pz 221 0.711790 6 Br pz + 13 -0.549172 1 C py 44 0.549172 2 C py + 128 -0.453989 4 Br pz 320 0.453989 8 Br pz + + Vector 242 Occ=0.000000D+00 E= 1.553534D+00 Symmetry=eg + MO Center= 6.9D-15, -9.4D-13, 3.9D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.736764 1 C py 44 -0.736764 2 C py + 176 0.680594 5 Br pz 272 -0.680594 7 Br pz + 173 -0.668346 5 Br pz 269 0.668346 7 Br pz + 128 -0.574855 4 Br pz 320 0.574855 8 Br pz + 125 0.564511 4 Br pz 317 -0.564511 8 Br pz + + Vector 243 Occ=0.000000D+00 E= 1.564257D+00 Symmetry=eu + MO Center= 5.6D-13, -8.7D-13, -1.3D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.890296 3 Br pz 224 -0.890296 6 Br pz + 77 0.852407 3 Br pz 221 0.852407 6 Br pz + 12 -0.589330 1 C px 43 -0.589330 2 C px + 13 0.532731 1 C py 44 0.532731 2 C py + 83 0.507113 3 Br pz 227 0.507113 6 Br pz + + Vector 244 Occ=0.000000D+00 E= 1.564257D+00 Symmetry=eu + MO Center= 4.5D-13, 9.4D-13, -8.5D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.793474 5 Br pz 272 0.793474 7 Br pz + 173 -0.759705 5 Br pz 269 -0.759705 7 Br pz + 128 -0.748565 4 Br pz 320 -0.748565 8 Br pz + 125 0.716707 4 Br pz 317 0.716707 8 Br pz + 13 0.589330 1 C py 44 0.589330 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.593911D+00 Symmetry=a2g + MO Center= 4.6D-13, 4.1D-13, 5.3D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.984926 4 Br py 174 0.984926 5 Br px + 270 -0.984926 7 Br px 319 -0.984926 8 Br py + 124 -0.824567 4 Br py 171 -0.824567 5 Br px + 267 0.824567 7 Br px 316 0.824567 8 Br py + 78 -0.721016 3 Br px 79 -0.721016 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.598916D+00 Symmetry=eg + MO Center= -2.8D-12, -4.5D-12, 4.0D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.772477 5 Br px 270 -0.772477 7 Br px + 78 0.731538 3 Br px 126 0.730169 4 Br px + 222 -0.731538 6 Br px 318 -0.730169 8 Br px + 171 -0.658632 5 Br px 267 0.658632 7 Br px + 75 -0.612131 3 Br px 123 -0.610576 4 Br px + + Vector 247 Occ=0.000000D+00 E= 1.598916D+00 Symmetry=eg + MO Center= -2.0D-12, 7.4D-13, 4.0D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.757918 3 Br py 127 0.759287 4 Br py + 223 -0.757918 6 Br py 319 -0.759287 8 Br py + 175 0.716978 5 Br py 271 -0.716978 7 Br py + 76 -0.642095 3 Br py 124 -0.643650 4 Br py + 220 0.642095 6 Br py 316 0.643650 8 Br py + + Vector 248 Occ=0.000000D+00 E= 1.603464D+00 Symmetry=a1u + MO Center= 3.9D-12, 3.5D-12, -5.9D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.959926 4 Br py 174 0.959926 5 Br px + 270 0.959926 7 Br px 319 0.959926 8 Br py + 124 -0.826964 4 Br py 171 -0.826964 5 Br px + 267 -0.826964 7 Br px 316 -0.826964 8 Br py + 78 -0.702714 3 Br px 79 -0.702714 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.620621D+00 Symmetry=eg + MO Center= 6.2D-13, -2.1D-13, -2.9D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.256766 1 C px 43 -1.256766 2 C px + 13 -0.948276 1 C py 44 0.948276 2 C py + 80 -0.841312 3 Br pz 224 0.841312 6 Br pz + 77 0.618669 3 Br pz 221 -0.618669 6 Br pz + 83 0.522738 3 Br pz 128 0.522589 4 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.620621D+00 Symmetry=eg + MO Center= 5.8D-14, 1.6D-13, 3.6D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.256766 1 C py 44 -1.256766 2 C py + 12 0.948276 1 C px 43 -0.948276 2 C px + 176 -0.787448 5 Br pz 272 0.787448 7 Br pz + 128 0.669747 4 Br pz 320 -0.669747 8 Br pz + 173 0.579060 5 Br pz 269 -0.579060 7 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.650919D+00 Symmetry=eg + MO Center= -2.7D-14, -4.2D-13, -1.5D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.324788 1 C py 44 -1.324788 2 C py + 164 0.523124 5 Br s 260 0.523124 7 Br s + 176 -0.492849 5 Br pz 272 0.492849 7 Br pz + 173 0.426757 5 Br pz 269 -0.426757 7 Br pz + 103 -0.377723 3 Br d 2 247 -0.377723 6 Br d 2 + + Vector 252 Occ=0.000000D+00 E= 1.650919D+00 Symmetry=eg + MO Center= -1.6D-12, 4.0D-13, -9.1D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.324788 1 C px 43 -1.324788 2 C px + 116 -0.487564 4 Br s 308 -0.487564 8 Br s + 128 0.459347 4 Br pz 320 -0.459347 8 Br pz + 68 0.418513 3 Br s 212 0.418513 6 Br s + 125 -0.397748 4 Br pz 317 0.397748 8 Br pz + + Vector 253 Occ=0.000000D+00 E= 1.657703D+00 Symmetry=a2u + MO Center= 1.4D-12, -8.6D-14, 1.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.928035 1 C s 36 -4.928035 2 C s + 14 -2.663625 1 C pz 45 -2.663625 2 C pz + 4 -1.317834 1 C s 35 1.317834 2 C s + 3 0.891076 1 C s 34 -0.891076 2 C s + 22 0.384034 1 C d 0 53 -0.384034 2 C d 0 + + Vector 254 Occ=0.000000D+00 E= 1.663624D+00 Symmetry=a2g + MO Center= -4.0D-12, -1.7D-12, 2.7D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.483033 4 Br d -1 193 -0.483033 5 Br d 1 + 289 -0.483033 7 Br d 1 335 0.483033 8 Br d -1 + 148 -0.469576 4 Br d -1 198 0.469576 5 Br d 1 + 294 0.469576 7 Br d 1 340 -0.469576 8 Br d -1 + 127 -0.405419 4 Br py 174 -0.405419 5 Br px + + Vector 255 Occ=0.000000D+00 E= 1.664924D+00 Symmetry=a1g + MO Center= -5.2D-13, -2.2D-13, -6.9D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.748876 1 C pz 45 -0.748876 2 C pz + 80 -0.491629 3 Br pz 128 -0.491629 4 Br pz + 176 -0.491629 5 Br pz 224 0.491629 6 Br pz + 272 0.491629 7 Br pz 320 0.491629 8 Br pz + 77 0.430108 3 Br pz 125 0.430108 4 Br pz + + Vector 256 Occ=0.000000D+00 E= 1.668970D+00 Symmetry=eu + MO Center= 3.5D-12, 2.6D-12, 1.4D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.601974 5 Br px 270 -0.601974 7 Br px + 127 0.584883 4 Br py 319 0.584883 8 Br py + 177 0.458797 5 Br px 273 0.458797 7 Br px + 130 -0.442286 4 Br py 171 0.442660 5 Br px + 267 0.442660 7 Br px 322 -0.442286 8 Br py + + Vector 257 Occ=0.000000D+00 E= 1.668970D+00 Symmetry=eu + MO Center= 1.9D-12, -3.3D-13, 7.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.577015 5 Br py 271 -0.577015 7 Br py + 126 -0.562344 4 Br px 318 -0.562344 8 Br px + 172 0.553094 5 Br py 268 0.553094 7 Br py + 123 0.534327 4 Br px 315 0.534327 8 Br px + 78 0.458690 3 Br px 222 0.458690 6 Br px + + Vector 258 Occ=0.000000D+00 E= 1.709243D+00 Symmetry=eu + MO Center= -3.1D-13, -9.5D-14, -1.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.595962 5 Br py 271 -0.595962 7 Br py + 164 -0.573047 5 Br s 260 0.573047 7 Br s + 126 -0.556212 4 Br px 318 -0.556212 8 Br px + 116 0.542859 4 Br s 308 -0.542859 8 Br s + 172 0.526156 5 Br py 268 0.526156 7 Br py + + Vector 259 Occ=0.000000D+00 E= 1.709243D+00 Symmetry=eu + MO Center= -1.5D-13, -1.3D-14, 8.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.644269 3 Br s 212 -0.644269 6 Br s + 78 0.530626 3 Br px 222 0.530626 6 Br px + 79 -0.510326 3 Br py 223 -0.510326 6 Br py + 75 -0.468343 3 Br px 219 -0.468343 6 Br px + 76 0.450487 3 Br py 126 0.451149 4 Br px + + Vector 260 Occ=0.000000D+00 E= 1.710938D+00 Symmetry=a2u + MO Center= -1.9D-13, -2.6D-13, 6.8D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.990033 1 C s 36 -5.990033 2 C s + 4 -2.853053 1 C s 35 2.853053 2 C s + 3 1.503303 1 C s 34 -1.503303 2 C s + 14 -1.277008 1 C pz 45 -1.277008 2 C pz + 68 -0.437566 3 Br s 116 -0.437566 4 Br s + + Vector 261 Occ=0.000000D+00 E= 1.754937D+00 Symmetry=eg + MO Center= 1.7D-13, 4.1D-14, 4.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.314980 1 C px 43 -2.314980 2 C px + 13 -2.110591 1 C py 44 2.110591 2 C py + 68 1.229478 3 Br s 212 1.229478 6 Br s + 116 -0.663913 4 Br s 308 -0.663913 8 Br s + 79 -0.563381 3 Br py 164 -0.565565 5 Br s + + Vector 262 Occ=0.000000D+00 E= 1.754937D+00 Symmetry=eg + MO Center= 3.2D-13, 1.8D-13, 2.3D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.314980 1 C py 44 -2.314980 2 C py + 12 2.110591 1 C px 43 -2.110591 2 C px + 164 1.093150 5 Br s 260 1.093150 7 Br s + 116 -1.036368 4 Br s 308 -1.036368 8 Br s + 175 0.707477 5 Br py 271 -0.707477 7 Br py + + Vector 263 Occ=0.000000D+00 E= 1.798678D+00 Symmetry=a1g + MO Center= 3.8D-14, 6.7D-14, -3.3D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.530881 1 C pz 45 -1.530881 2 C pz + 5 0.801114 1 C s 36 0.801114 2 C s + 3 -0.677608 1 C s 4 0.679453 1 C s + 34 -0.677608 2 C s 35 0.679453 2 C s + 126 0.661137 4 Br px 175 -0.661137 5 Br py + + Vector 264 Occ=0.000000D+00 E= 1.822391D+00 Symmetry=a1u + MO Center= 2.2D-12, -2.4D-12, -1.3D-11, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.684448 3 Br d 2 247 -0.684448 6 Br d 2 + 147 0.592749 4 Br d -2 195 -0.592749 5 Br d -2 + 291 0.592749 7 Br d -2 339 -0.592749 8 Br d -2 + 98 -0.585492 3 Br d 2 242 0.585492 6 Br d 2 + 142 -0.507051 4 Br d -2 190 0.507051 5 Br d -2 + + Vector 265 Occ=0.000000D+00 E= 1.823455D+00 Symmetry=eg + MO Center= 1.3D-13, -4.2D-14, 7.7D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.796729 1 C py 44 -3.796729 2 C py + 12 -2.840030 1 C px 43 2.840030 2 C px + 68 -1.958174 3 Br s 212 -1.958174 6 Br s + 164 1.223544 5 Br s 260 1.223544 7 Br s + 116 0.734631 4 Br s 308 0.734631 8 Br s + + Vector 266 Occ=0.000000D+00 E= 1.823455D+00 Symmetry=eg + MO Center= -3.3D-12, 1.6D-12, -4.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.796729 1 C px 43 -3.796729 2 C px + 13 2.840030 1 C py 44 -2.840030 2 C py + 116 -1.836966 4 Br s 308 -1.836966 8 Br s + 164 1.554692 5 Br s 260 1.554692 7 Br s + 126 0.775197 4 Br px 318 -0.775197 8 Br px + + Vector 267 Occ=0.000000D+00 E= 1.828094D+00 Symmetry=a2g + MO Center= 2.3D-13, -4.2D-14, 1.3D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.726330 3 Br d 2 247 0.726330 6 Br d 2 + 147 0.629020 4 Br d -2 195 -0.629020 5 Br d -2 + 291 -0.629020 7 Br d -2 339 0.629020 8 Br d -2 + 98 -0.608495 3 Br d 2 242 -0.608495 6 Br d 2 + 142 -0.526972 4 Br d -2 190 0.526972 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.836487D+00 Symmetry=eu + MO Center= 6.6D-13, 6.5D-13, 3.3D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -0.569368 3 Br d 0 245 0.569368 6 Br d 0 + 68 0.557455 3 Br s 212 -0.557455 6 Br s + 80 -0.466831 3 Br pz 96 0.466835 3 Br d 0 + 224 -0.466831 6 Br pz 240 -0.466835 6 Br d 0 + 99 -0.422763 3 Br d -2 243 0.422763 6 Br d -2 + + Vector 269 Occ=0.000000D+00 E= 1.836487D+00 Symmetry=eu + MO Center= 3.2D-13, -9.4D-14, 5.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 0.507339 5 Br d 0 293 -0.507339 7 Br d 0 + 164 -0.496724 5 Br s 260 0.496724 7 Br s + 149 -0.478835 4 Br d 0 341 0.478835 8 Br d 0 + 116 0.468817 4 Br s 308 -0.468817 8 Br s + 176 0.415973 5 Br pz 192 -0.415977 5 Br d 0 + + Vector 270 Occ=0.000000D+00 E= 1.907014D+00 Symmetry=a2u + MO Center= 1.5D-12, -6.5D-13, -6.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.018330 1 C s 36 -9.018330 2 C s + 11 -1.650824 1 C pz 42 -1.650824 2 C pz + 4 -1.310325 1 C s 35 1.310325 2 C s + 68 -1.284797 3 Br s 116 -1.284797 4 Br s + 164 -1.284797 5 Br s 212 1.284797 6 Br s + + Vector 271 Occ=0.000000D+00 E= 1.931769D+00 Symmetry=eu + MO Center= 7.4D-14, 2.6D-14, 7.9D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.677315 3 Br s 212 -1.677315 6 Br s + 12 1.450735 1 C px 43 1.450735 2 C px + 13 -1.319411 1 C py 44 -1.319411 2 C py + 80 -0.928509 3 Br pz 224 -0.928509 6 Br pz + 116 -0.907521 4 Br s 308 0.907521 8 Br s + + Vector 272 Occ=0.000000D+00 E= 1.931769D+00 Symmetry=eu + MO Center= -4.4D-12, -9.9D-13, 1.8D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.492356 5 Br s 260 -1.492356 7 Br s + 13 1.450735 1 C py 44 1.450735 2 C py + 116 -1.412840 4 Br s 308 1.412840 8 Br s + 12 1.319411 1 C px 43 1.319411 2 C px + 24 0.874738 1 C d 2 55 -0.874738 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.932767D+00 Symmetry=eg + MO Center= 1.4D-12, 4.0D-12, 7.8D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.366887 1 C py 44 -1.366887 2 C py + 12 -0.831208 1 C px 43 0.831208 2 C px + 21 -0.610482 1 C d -1 52 -0.610482 2 C d -1 + 99 -0.591967 3 Br d -2 243 -0.591967 6 Br d -2 + 199 0.538062 5 Br d 2 295 0.538062 7 Br d 2 + + Vector 274 Occ=0.000000D+00 E= 1.932767D+00 Symmetry=eg + MO Center= 2.7D-12, -1.8D-12, -2.6D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.366887 1 C px 43 -1.366887 2 C px + 13 0.831208 1 C py 44 -0.831208 2 C py + 23 0.610482 1 C d 1 54 0.610482 2 C d 1 + 126 -0.588524 4 Br px 318 0.588524 8 Br px + 195 -0.507457 5 Br d -2 291 -0.507457 7 Br d -2 + + Vector 275 Occ=0.000000D+00 E= 1.947330D+00 Symmetry=a1g + MO Center= 1.6D-14, -4.4D-15, 3.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.306727 1 C s 35 3.306727 2 C s + 5 -2.228792 1 C s 36 -2.228792 2 C s + 3 -1.098309 1 C s 34 -1.098309 2 C s + 11 -0.522580 1 C pz 42 0.522580 2 C pz + 68 0.487711 3 Br s 116 0.487711 4 Br s + + Vector 276 Occ=0.000000D+00 E= 1.965716D+00 Symmetry=a2u + MO Center= 2.8D-13, 4.4D-13, 8.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 21.769482 1 C s 36 -21.769482 2 C s + 14 -7.747666 1 C pz 45 -7.747666 2 C pz + 4 -4.448046 1 C s 35 4.448046 2 C s + 68 -1.525472 3 Br s 116 -1.525472 4 Br s + 164 -1.525472 5 Br s 212 1.525472 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.148523D+00 Symmetry=eg + MO Center= 1.7D-13, 1.1D-13, 2.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.264120 1 C px 43 -4.264120 2 C px + 13 -3.483907 1 C py 44 3.483907 2 C py + 68 2.435207 3 Br s 212 2.435207 6 Br s + 116 -1.429971 4 Br s 308 -1.429971 8 Br s + 164 -1.005236 5 Br s 260 -1.005236 7 Br s + + Vector 278 Occ=0.000000D+00 E= 2.148523D+00 Symmetry=eg + MO Center= 1.1D-13, -5.6D-13, -6.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.264120 1 C py 44 -4.264120 2 C py + 12 3.483907 1 C px 43 -3.483907 2 C px + 164 2.231562 5 Br s 260 2.231562 7 Br s + 116 -1.986340 4 Br s 308 -1.986340 8 Br s + 175 1.089404 5 Br py 271 -1.089404 7 Br py + + Vector 279 Occ=0.000000D+00 E= 2.162443D+00 Symmetry=eu + MO Center= -3.8D-13, 2.5D-13, 9.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.965622 1 C py 44 2.965622 2 C py + 12 2.300244 1 C px 43 2.300244 2 C px + 164 2.309672 5 Br s 260 -2.309672 7 Br s + 116 -1.995593 4 Br s 308 1.995593 8 Br s + 176 -1.032630 5 Br pz 272 -1.032630 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.162443D+00 Symmetry=eu + MO Center= -2.7D-14, 6.6D-13, 2.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.965622 1 C px 43 2.965622 2 C px + 68 2.485646 3 Br s 212 -2.485646 6 Br s + 13 -2.300244 1 C py 44 -2.300244 2 C py + 116 -1.514823 4 Br s 308 1.514823 8 Br s + 80 -1.111306 3 Br pz 224 -1.111306 6 Br pz + + Vector 281 Occ=0.000000D+00 E= 2.233476D+00 Symmetry=a1g + MO Center= 6.9D-13, -2.0D-13, -3.6D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.892761 1 C s 35 4.892761 2 C s + 5 -3.532667 1 C s 36 -3.532667 2 C s + 14 3.225559 1 C pz 45 -3.225559 2 C pz + 3 -1.297975 1 C s 34 -1.297975 2 C s + 80 -1.128914 3 Br pz 128 -1.128914 4 Br pz + + Vector 282 Occ=0.000000D+00 E= 2.236045D+00 Symmetry=a2u + MO Center= 1.7D-13, 1.2D-13, 3.4D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.682975 1 C s 35 -6.682975 2 C s + 3 -2.432038 1 C s 34 2.432038 2 C s + 14 1.616323 1 C pz 45 1.616323 2 C pz + 5 -1.506837 1 C s 36 1.506837 2 C s + 68 -1.478255 3 Br s 116 -1.478255 4 Br s + + Vector 283 Occ=0.000000D+00 E= 2.459561D+00 Symmetry=a1g + MO Center= -7.5D-13, -1.6D-13, -1.3D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.368632 1 C s 36 2.368632 2 C s + 4 2.113508 1 C s 35 2.113508 2 C s + 68 -2.015466 3 Br s 116 -2.015466 4 Br s + 164 -2.015466 5 Br s 212 -2.015466 6 Br s + 260 -2.015466 7 Br s 308 -2.015466 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.535155D+00 Symmetry=eg + MO Center= 7.5D-14, 1.3D-14, 1.6D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.181984 1 C px 40 -2.181984 2 C px + 116 -1.815742 4 Br s 308 -1.815742 8 Br s + 68 1.590293 3 Br s 212 1.590293 6 Br s + 126 1.251952 4 Br px 318 -1.251952 8 Br px + 12 1.145289 1 C px 43 -1.145289 2 C px + + Vector 285 Occ=0.000000D+00 E= 2.535155D+00 Symmetry=eg + MO Center= 4.2D-14, 7.4D-14, -9.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.181984 1 C py 41 -2.181984 2 C py + 164 1.966475 5 Br s 260 1.966475 7 Br s + 175 1.383147 5 Br py 271 -1.383147 7 Br py + 68 -1.178482 3 Br s 212 -1.178482 6 Br s + 13 1.145289 1 C py 44 -1.145289 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.551466D+00 Symmetry=eu + MO Center= 2.4D-13, -3.2D-13, 2.2D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.102621 3 Br s 212 -3.102621 6 Br s + 116 -1.686682 4 Br s 308 1.686682 8 Br s + 12 1.507342 1 C px 43 1.507342 2 C px + 79 -1.458207 3 Br py 223 -1.458207 6 Br py + 78 1.432296 3 Br px 222 1.432296 6 Br px + + Vector 287 Occ=0.000000D+00 E= 2.551466D+00 Symmetry=eu + MO Center= 2.9D-13, 2.8D-13, 5.7D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.765105 5 Br s 260 2.765105 7 Br s + 116 2.608792 4 Br s 308 -2.608792 8 Br s + 175 -1.802438 5 Br py 271 -1.802438 7 Br py + 126 -1.711187 4 Br px 318 -1.711187 8 Br px + 13 -1.507342 1 C py 44 -1.507342 2 C py + + Vector 288 Occ=0.000000D+00 E= 2.629834D+00 Symmetry=a2u + MO Center= -2.0D-14, 1.4D-15, -4.5D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.443181 1 C s 35 -10.443181 2 C s + 11 -7.687335 1 C pz 42 -7.687335 2 C pz + 5 -5.206710 1 C s 36 5.206710 2 C s + 22 3.152855 1 C d 0 53 -3.152855 2 C d 0 + 3 -2.331885 1 C s 34 2.331885 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.660671D+00 Symmetry=a1g + MO Center= 2.0D-14, -4.2D-17, 6.0D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.982600 1 C s 35 1.982600 2 C s + 14 1.805232 1 C pz 45 -1.805232 2 C pz + 5 -1.211843 1 C s 36 -1.211843 2 C s + 3 -0.633041 1 C s 34 -0.633041 2 C s + 22 -0.576339 1 C d 0 53 -0.576339 2 C d 0 + + Vector 290 Occ=0.000000D+00 E= 2.900690D+00 Symmetry=eu + MO Center= -3.5D-13, 7.3D-14, -5.3D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.157185 5 Br s 260 2.157185 7 Br s + 116 2.035337 4 Br s 308 -2.035337 8 Br s + 175 -1.361432 5 Br py 271 -1.361432 7 Br py + 126 -1.287123 4 Br px 318 -1.287123 8 Br px + 10 -1.223684 1 C py 41 -1.223684 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.900690D+00 Symmetry=eu + MO Center= 1.1D-13, -3.1D-13, -5.4D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.420553 3 Br s 212 -2.420553 6 Br s + 116 -1.315800 4 Br s 308 1.315800 8 Br s + 9 1.223684 1 C px 40 1.223684 2 C px + 79 -1.112871 3 Br py 223 -1.112871 6 Br py + 10 -1.106391 1 C py 41 -1.106391 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.941555D+00 Symmetry=a1u + MO Center= 2.0D-14, -1.8D-14, -1.8D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.525578 1 C f -3 31 0.525578 1 C f 3 + 56 0.525578 2 C f -3 62 0.525578 2 C f 3 + 103 0.212239 3 Br d 2 247 -0.212239 6 Br d 2 + 147 0.183805 4 Br d -2 195 -0.183805 5 Br d -2 + 291 0.183805 7 Br d -2 339 -0.183805 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 2.991709D+00 Symmetry=eg + MO Center= 2.7D-13, 2.4D-13, 9.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.595485 1 C px 40 -1.595485 2 C px + 116 -1.312733 4 Br s 308 -1.312733 8 Br s + 126 1.029873 4 Br px 318 -1.029873 8 Br px + 68 0.835666 3 Br s 212 0.835666 6 Br s + 115 0.615011 4 Br s 307 0.615011 8 Br s + + Vector 294 Occ=0.000000D+00 E= 2.991709D+00 Symmetry=eg + MO Center= -1.4D-13, 2.9D-14, 1.5D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.595485 1 C py 41 -1.595485 2 C py + 164 1.240379 5 Br s 260 1.240379 7 Br s + 68 -1.033341 3 Br s 212 -1.033341 6 Br s + 175 0.966761 5 Br py 271 -0.966761 7 Br py + 78 -0.647649 3 Br px 222 0.647649 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.106245D+00 Symmetry=a2g + MO Center= -3.8D-15, -7.7D-15, 1.8D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.541043 1 C f -3 31 0.541043 1 C f 3 + 56 -0.541043 2 C f -3 62 -0.541043 2 C f 3 + 103 0.244259 3 Br d 2 247 0.244259 6 Br d 2 + 147 0.211534 4 Br d -2 195 -0.211534 5 Br d -2 + 291 -0.211534 7 Br d -2 339 0.211534 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.145813D+00 Symmetry=a2u + MO Center= 6.6D-14, 1.4D-14, -6.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.324659 1 C s 35 -4.324659 2 C s + 5 4.087289 1 C s 36 -4.087289 2 C s + 11 -2.931281 1 C pz 42 -2.931281 2 C pz + 22 2.147437 1 C d 0 53 -2.147437 2 C d 0 + 14 -1.421202 1 C pz 45 -1.421202 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.268136D+00 Symmetry=eu + MO Center= -5.2D-15, -1.6D-14, -3.7D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.792063 1 C py 44 0.792063 2 C py + 12 0.716124 1 C px 43 0.716124 2 C px + 30 -0.575176 1 C f 2 61 -0.575176 2 C f 2 + 164 0.445883 5 Br s 260 -0.445883 7 Br s + 16 -0.420298 1 C d -1 47 0.420298 2 C d -1 + + Vector 298 Occ=0.000000D+00 E= 3.268136D+00 Symmetry=eu + MO Center= 2.1D-15, 1.0D-14, -5.3D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.792063 1 C px 43 0.792063 2 C px + 13 -0.716124 1 C py 44 -0.716124 2 C py + 26 -0.575176 1 C f -2 57 -0.575176 2 C f -2 + 68 0.500317 3 Br s 212 -0.500317 6 Br s + 18 0.420298 1 C d 1 49 -0.420298 2 C d 1 + + Vector 299 Occ=0.000000D+00 E= 3.376985D+00 Symmetry=eg + MO Center= -7.0D-14, -1.1D-14, -2.0D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.476575 1 C d 1 54 1.476575 2 C d 1 + 12 -1.212597 1 C px 43 1.212597 2 C px + 9 0.793956 1 C px 40 -0.793956 2 C px + 18 -0.752730 1 C d 1 49 -0.752730 2 C d 1 + 24 0.494185 1 C d 2 55 0.494185 2 C d 2 + + Vector 300 Occ=0.000000D+00 E= 3.376985D+00 Symmetry=eg + MO Center= 4.9D-14, 4.3D-14, -1.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.476575 1 C d -1 52 1.476575 2 C d -1 + 13 1.212597 1 C py 44 -1.212597 2 C py + 10 -0.793956 1 C py 41 0.793956 2 C py + 16 -0.752730 1 C d -1 47 -0.752730 2 C d -1 + 20 0.494185 1 C d -2 51 0.494185 2 C d -2 + + Vector 301 Occ=0.000000D+00 E= 3.387997D+00 Symmetry=eu + MO Center= 1.7D-14, -4.9D-14, 2.2D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.980218 1 C d 2 55 -0.980218 2 C d 2 + 19 -0.689952 1 C d 2 50 0.689952 2 C d 2 + 30 -0.384279 1 C f 2 61 -0.384279 2 C f 2 + 21 -0.364468 1 C d -1 52 0.364468 2 C d -1 + 23 0.329477 1 C d 1 54 -0.329477 2 C d 1 + + Vector 302 Occ=0.000000D+00 E= 3.387997D+00 Symmetry=eu + MO Center= -4.4D-14, 1.5D-14, 1.8D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.980218 1 C d -2 51 -0.980218 2 C d -2 + 15 -0.689952 1 C d -2 46 0.689952 2 C d -2 + 26 -0.384279 1 C f -2 57 -0.384279 2 C f -2 + 23 0.364468 1 C d 1 54 -0.364468 2 C d 1 + 21 0.329477 1 C d -1 52 -0.329477 2 C d -1 + + Vector 303 Occ=0.000000D+00 E= 3.431789D+00 Symmetry=a2u + MO Center= 1.4D-13, 4.1D-14, 4.7D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.927172 1 C pz 42 3.927172 2 C pz + 5 3.435587 1 C s 36 -3.435587 2 C s + 22 -1.963655 1 C d 0 53 1.963655 2 C d 0 + 68 -1.655943 3 Br s 116 -1.655943 4 Br s + 164 -1.655943 5 Br s 212 1.655943 6 Br s + + Vector 304 Occ=0.000000D+00 E= 3.444511D+00 Symmetry=eg + MO Center= 5.4D-14, 1.0D-13, -1.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.848582 3 Br s 212 1.848582 6 Br s + 9 1.683493 1 C px 40 -1.683493 2 C px + 116 -1.627071 4 Br s 308 -1.627071 8 Br s + 20 1.222930 1 C d -2 51 1.222930 2 C d -2 + 126 1.162184 4 Br px 318 -1.162184 8 Br px + + Vector 305 Occ=0.000000D+00 E= 3.444511D+00 Symmetry=eg + MO Center= 5.0D-14, 3.6D-14, 6.5D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.006669 5 Br s 260 2.006669 7 Br s + 10 1.683493 1 C py 41 -1.683493 2 C py + 175 1.418481 5 Br py 271 -1.418481 7 Br py + 24 1.222930 1 C d 2 55 1.222930 2 C d 2 + 116 -1.195169 4 Br s 308 -1.195169 8 Br s + + Vector 306 Occ=0.000000D+00 E= 3.548156D+00 Symmetry=a1g + MO Center= 7.4D-14, -4.8D-15, 3.4D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.889487 1 C s 35 1.889487 2 C s + 5 1.557764 1 C s 36 1.557764 2 C s + 68 -1.349390 3 Br s 116 -1.349390 4 Br s + 164 -1.349390 5 Br s 212 -1.349390 6 Br s + 260 -1.349390 7 Br s 308 -1.349390 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.710026D+00 Symmetry=eu + MO Center= 6.4D-14, 6.7D-14, -3.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.649829 5 Br s 260 1.649829 7 Br s + 116 1.556460 4 Br s 308 -1.556460 8 Br s + 24 -1.371316 1 C d 2 55 1.371316 2 C d 2 + 175 -1.019434 5 Br py 271 -1.019434 7 Br py + 126 -0.961185 4 Br px 318 -0.961185 8 Br px + + Vector 308 Occ=0.000000D+00 E= 3.710026D+00 Symmetry=eu + MO Center= 6.5D-14, -4.7D-14, 2.0D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.851152 3 Br s 212 -1.851152 6 Br s + 20 1.371316 1 C d -2 51 -1.371316 2 C d -2 + 116 -1.006436 4 Br s 308 1.006436 8 Br s + 9 0.932812 1 C px 40 0.932812 2 C px + 10 -0.843232 1 C py 41 -0.843232 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.828418D+00 Symmetry=a1g + MO Center= -9.9D-14, -4.6D-15, 1.9D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.036909 1 C d 0 53 1.036909 2 C d 0 + 17 -0.662181 1 C d 0 48 -0.662181 2 C d 0 + 3 -0.549474 1 C s 34 -0.549474 2 C s + 28 -0.493049 1 C f 0 59 0.493049 2 C f 0 + 8 0.484671 1 C pz 39 -0.484671 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.903410D+00 Symmetry=eg + MO Center= -5.0D-13, -2.1D-13, -5.0D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.571091 1 C px 43 -1.571091 2 C px + 23 -1.404987 1 C d 1 54 -1.404987 2 C d 1 + 116 -0.982257 4 Br s 308 -0.982257 8 Br s + 68 0.919750 3 Br s 212 0.919750 6 Br s + 29 0.836118 1 C f 1 60 -0.836118 2 C f 1 + + Vector 311 Occ=0.000000D+00 E= 3.903410D+00 Symmetry=eg + MO Center= -2.5D-13, -8.0D-14, 4.3D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.571091 1 C py 44 -1.571091 2 C py + 21 1.404987 1 C d -1 52 1.404987 2 C d -1 + 164 1.098124 5 Br s 260 1.098124 7 Br s + 27 -0.836118 1 C f -1 58 0.836118 2 C f -1 + 187 -0.710778 5 Br d 0 283 -0.710778 7 Br d 0 + + Vector 312 Occ=0.000000D+00 E= 3.951350D+00 Symmetry=eg + MO Center= -2.7D-12, 1.2D-13, -9.8D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.998746 4 Br d -1 330 0.998746 8 Br d -1 + 143 -0.981652 4 Br d -1 335 -0.981652 8 Br d -1 + 92 -0.853571 3 Br d 1 236 -0.853571 6 Br d 1 + 97 0.841034 3 Br d 1 241 0.841034 6 Br d 1 + 90 0.792775 3 Br d -1 234 0.792775 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.951350D+00 Symmetry=eg + MO Center= -1.1D-12, -1.2D-12, -7.2D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.236981 5 Br d 1 284 1.236981 7 Br d 1 + 193 -1.216822 5 Br d 1 289 -1.216822 7 Br d 1 + 138 0.734654 4 Br d -1 330 0.734654 8 Br d -1 + 143 -0.723647 4 Br d -1 335 -0.723647 8 Br d -1 + 12 0.599175 1 C px 43 -0.599175 2 C px + + Vector 314 Occ=0.000000D+00 E= 3.987555D+00 Symmetry=a1u + MO Center= 2.6D-12, 8.6D-13, -1.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.966746 4 Br d -1 143 -0.964213 4 Br d -1 + 188 -0.966746 5 Br d 1 193 0.964213 5 Br d 1 + 284 0.966746 7 Br d 1 289 -0.964213 7 Br d 1 + 330 -0.966746 8 Br d -1 335 0.964213 8 Br d -1 + 90 -0.707707 3 Br d -1 92 0.707707 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 3.998901D+00 Symmetry=eu + MO Center= -6.8D-12, -6.2D-12, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.942144 5 Br d 0 288 0.942144 7 Br d 0 + 187 0.921996 5 Br d 0 283 -0.921996 7 Br d 0 + 144 0.813312 4 Br d 0 336 -0.813312 8 Br d 0 + 139 -0.795920 4 Br d 0 331 0.795920 8 Br d 0 + 194 0.733598 5 Br d 2 290 -0.733598 7 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 3.998901D+00 Symmetry=eu + MO Center= -3.2D-12, 1.3D-12, -1.5D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.013513 3 Br d 0 240 1.013513 6 Br d 0 + 91 0.991839 3 Br d 0 235 -0.991839 6 Br d 0 + 94 0.898838 3 Br d -2 238 -0.898838 6 Br d -2 + 89 -0.893288 3 Br d -2 233 0.893288 6 Br d -2 + 144 0.618328 4 Br d 0 336 -0.618328 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.012226D+00 Symmetry=a1g + MO Center= 8.3D-12, 4.5D-12, -4.4D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.855361 3 Br d 0 139 0.855361 4 Br d 0 + 187 0.855361 5 Br d 0 235 0.855361 6 Br d 0 + 283 0.855361 7 Br d 0 331 0.855361 8 Br d 0 + 96 -0.847423 3 Br d 0 144 -0.847423 4 Br d 0 + 192 -0.847423 5 Br d 0 240 -0.847423 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.025555D+00 Symmetry=eg + MO Center= -1.1D-11, -9.3D-12, 3.8D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.746601 4 Br d 2 333 0.746601 8 Br d 2 + 146 -0.727901 4 Br d 2 338 -0.727901 8 Br d 2 + 189 0.601546 5 Br d 2 285 0.601546 7 Br d 2 + 145 -0.587828 4 Br d 1 194 -0.586012 5 Br d 2 + 290 -0.586012 7 Br d 2 337 -0.587828 8 Br d 1 + + Vector 319 Occ=0.000000D+00 E= 4.025555D+00 Symmetry=eg + MO Center= -2.8D-12, 4.4D-12, -8.9D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.896279 3 Br d -2 233 0.896279 6 Br d -2 + 94 -0.874314 3 Br d -2 238 -0.874314 6 Br d -2 + 96 0.567242 3 Br d 0 240 0.567242 6 Br d 0 + 95 -0.539571 3 Br d -1 239 -0.539571 6 Br d -1 + 90 0.525434 3 Br d -1 191 -0.525011 5 Br d -1 + + Vector 320 Occ=0.000000D+00 E= 4.030512D+00 Symmetry=a2u + MO Center= 1.5D-11, 5.3D-12, 4.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.970486 1 C s 36 -8.970486 2 C s + 14 -3.479351 1 C pz 45 -3.479351 2 C pz + 96 -0.829505 3 Br d 0 144 -0.829505 4 Br d 0 + 192 -0.829505 5 Br d 0 240 0.829505 6 Br d 0 + 288 0.829505 7 Br d 0 336 0.829505 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.041227D+00 Symmetry=a2g + MO Center= -9.9D-12, -3.4D-12, 1.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.867210 4 Br d -1 193 0.867210 5 Br d 1 + 289 0.867210 7 Br d 1 335 -0.867210 8 Br d -1 + 138 0.826509 4 Br d -1 188 -0.826509 5 Br d 1 + 284 -0.826509 7 Br d 1 330 0.826509 8 Br d -1 + 98 0.707863 3 Br d 2 242 0.707863 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.051446D+00 Symmetry=eu + MO Center= 4.1D-12, -2.5D-12, 5.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.015922 3 Br d 1 241 -1.015922 6 Br d 1 + 95 -0.997927 3 Br d -1 239 0.997927 6 Br d -1 + 92 -0.972739 3 Br d 1 236 0.972739 6 Br d 1 + 90 0.952803 3 Br d -1 234 -0.952803 6 Br d -1 + 143 -0.695333 4 Br d -1 335 0.695333 8 Br d -1 + + Vector 323 Occ=0.000000D+00 E= 4.051446D+00 Symmetry=eu + MO Center= 7.1D-12, 6.3D-12, 1.3D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.255743 5 Br d 1 289 1.255743 7 Br d 1 + 188 1.205099 5 Br d 1 284 -1.205099 7 Br d 1 + 143 -1.190624 4 Br d -1 335 1.190624 8 Br d -1 + 138 1.143701 4 Br d -1 330 -1.143701 8 Br d -1 + 198 0.474481 5 Br d 1 294 -0.474481 7 Br d 1 + + Vector 324 Occ=0.000000D+00 E= 4.128683D+00 Symmetry=a1u + MO Center= -1.5D-12, -6.7D-13, -7.5D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.161363 3 Br d 2 242 1.161363 6 Br d 2 + 93 1.057168 3 Br d 2 237 -1.057168 6 Br d 2 + 142 -1.005770 4 Br d -2 190 1.005770 5 Br d -2 + 286 -1.005770 7 Br d -2 334 1.005770 8 Br d -2 + 137 0.915535 4 Br d -2 185 -0.915535 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.177030D+00 Symmetry=eg + MO Center= -6.0D-14, 8.9D-13, -1.6D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -1.103041 4 Br d -2 334 -1.103041 8 Br d -2 + 137 1.009399 4 Br d -2 329 1.009399 8 Br d -2 + 13 0.821566 1 C py 44 -0.821566 2 C py + 96 0.727049 3 Br d 0 240 0.727049 6 Br d 0 + 190 -0.657863 5 Br d -2 286 -0.657863 7 Br d -2 + + Vector 326 Occ=0.000000D+00 E= 4.177030D+00 Symmetry=eg + MO Center= 3.7D-13, -1.7D-16, -1.6D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.202985 3 Br d 2 242 -1.202985 6 Br d 2 + 93 1.097371 3 Br d 2 237 1.097371 6 Br d 2 + 190 -0.909456 5 Br d -2 286 -0.909456 7 Br d -2 + 12 -0.821566 1 C px 43 0.821566 2 C px + 185 0.815854 5 Br d -2 281 0.815854 7 Br d -2 + + Vector 327 Occ=0.000000D+00 E= 4.181851D+00 Symmetry=eu + MO Center= -9.1D-13, -1.8D-12, 1.9D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.808488 5 Br d -2 286 -0.808488 7 Br d -2 + 12 0.765534 1 C px 43 0.765534 2 C px + 142 0.753698 4 Br d -2 334 -0.753698 8 Br d -2 + 185 -0.748185 5 Br d -2 281 0.748185 7 Br d -2 + 96 -0.727444 3 Br d 0 240 0.727444 6 Br d 0 + + Vector 328 Occ=0.000000D+00 E= 4.181851D+00 Symmetry=eu + MO Center= -1.9D-12, 2.1D-13, 1.3D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.095201 3 Br d 2 242 1.095201 6 Br d 2 + 93 0.997870 3 Br d 2 237 -0.997870 6 Br d 2 + 191 -0.845973 5 Br d -1 287 0.845973 7 Br d -1 + 186 0.814475 5 Br d -1 282 -0.814475 7 Br d -1 + 145 0.804017 4 Br d 1 337 -0.804017 8 Br d 1 + + Vector 329 Occ=0.000000D+00 E= 4.219060D+00 Symmetry=a2g + MO Center= 5.3D-13, 4.5D-13, 9.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.009420 3 Br d 2 242 1.009420 6 Br d 2 + 93 -0.885775 3 Br d 2 237 -0.885775 6 Br d 2 + 142 0.874183 4 Br d -2 190 -0.874183 5 Br d -2 + 286 -0.874183 7 Br d -2 334 0.874183 8 Br d -2 + 137 -0.767103 4 Br d -2 185 0.767103 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.235008D+00 Symmetry=a1g + MO Center= -2.3D-13, -4.0D-13, -3.9D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.761051 1 C pz 45 -1.761051 2 C pz + 145 0.859516 4 Br d 1 191 0.859516 5 Br d -1 + 287 0.859516 7 Br d -1 337 0.859516 8 Br d 1 + 4 0.742470 1 C s 35 0.742470 2 C s + 140 -0.745164 4 Br d 1 186 -0.745164 5 Br d -1 + + Vector 331 Occ=0.000000D+00 E= 4.253239D+00 Symmetry=a2u + MO Center= 4.5D-13, 8.1D-14, 4.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.245286 1 C pz 45 3.245286 2 C pz + 5 -2.495710 1 C s 36 2.495710 2 C s + 145 1.110076 4 Br d 1 191 1.110076 5 Br d -1 + 287 -1.110076 7 Br d -1 337 -1.110076 8 Br d 1 + 140 -0.967647 4 Br d 1 186 -0.967647 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.262944D+00 Symmetry=eg + MO Center= 5.6D-13, 4.6D-15, -3.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.425260 1 C px 43 -1.425260 2 C px + 96 0.967308 3 Br d 0 240 0.967308 6 Br d 0 + 23 0.944603 1 C d 1 54 0.944603 2 C d 1 + 144 -0.937498 4 Br d 0 336 -0.937498 8 Br d 0 + 190 0.862539 5 Br d -2 286 0.862539 7 Br d -2 + + Vector 333 Occ=0.000000D+00 E= 4.262944D+00 Symmetry=eg + MO Center= 5.7D-13, 3.1D-13, -2.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.425260 1 C py 44 -1.425260 2 C py + 192 1.099740 5 Br d 0 288 1.099740 7 Br d 0 + 187 -0.968904 5 Br d 0 283 -0.968904 7 Br d 0 + 21 -0.944603 1 C d -1 52 -0.944603 2 C d -1 + 98 0.873185 3 Br d 2 242 0.873185 6 Br d 2 + + Vector 334 Occ=0.000000D+00 E= 4.279807D+00 Symmetry=eu + MO Center= 1.0D-12, 5.8D-13, 3.3D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -0.887939 5 Br d -2 286 0.887939 7 Br d -2 + 96 -0.882189 3 Br d 0 240 0.882189 6 Br d 0 + 142 -0.862639 4 Br d -2 334 0.862639 8 Br d -2 + 91 0.831710 3 Br d 0 235 -0.831710 6 Br d 0 + 185 0.817043 5 Br d -2 281 -0.817043 7 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.279807D+00 Symmetry=eu + MO Center= 1.6D-12, 5.5D-13, 3.3D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.019801 3 Br d 2 242 -1.019801 6 Br d 2 + 93 -0.926858 3 Br d 2 237 0.926858 6 Br d 2 + 192 0.786291 5 Br d 0 288 -0.786291 7 Br d 0 + 144 -0.741705 4 Br d 0 187 -0.741300 5 Br d 0 + 283 0.741300 7 Br d 0 336 0.741705 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.536914D+00 Symmetry=a2u + MO Center= -2.0D-12, -1.2D-12, -1.3D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.204627 1 C pz 42 2.204627 2 C pz + 4 1.470773 1 C s 35 -1.470773 2 C s + 3 -1.160884 1 C s 34 1.160884 2 C s + 22 -1.138074 1 C d 0 53 1.138074 2 C d 0 + 68 -1.114204 3 Br s 116 -1.114204 4 Br s + + Vector 337 Occ=0.000000D+00 E= 4.589688D+00 Symmetry=eg + MO Center= -1.1D-12, -3.8D-12, -4.6D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.485533 3 Br s 212 2.485533 6 Br s + 12 1.779449 1 C px 43 -1.779449 2 C px + 116 -1.704913 4 Br s 308 -1.704913 8 Br s + 94 -1.549444 3 Br d -2 238 -1.549444 6 Br d -2 + 9 1.456554 1 C px 40 -1.456554 2 C px + + Vector 338 Occ=0.000000D+00 E= 4.589688D+00 Symmetry=eg + MO Center= 1.2D-12, 1.8D-12, -3.3D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.419355 5 Br s 260 2.419355 7 Br s + 116 -1.885714 4 Br s 308 -1.885714 8 Br s + 13 1.779449 1 C py 44 -1.779449 2 C py + 175 1.708800 5 Br py 271 -1.708800 7 Br py + 10 1.456554 1 C py 41 -1.456554 2 C py + + Vector 339 Occ=0.000000D+00 E= 4.632678D+00 Symmetry=eu + MO Center= -3.6D-12, 3.9D-12, 5.4D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.628406 3 Br s 212 -3.628406 6 Br s + 116 -3.006017 4 Br s 308 3.006017 8 Br s + 12 2.465722 1 C px 43 2.465722 2 C px + 9 1.783679 1 C px 40 1.783679 2 C px + 126 1.762416 4 Br px 318 1.762416 8 Br px + + Vector 340 Occ=0.000000D+00 E= 4.632678D+00 Symmetry=eu + MO Center= 2.6D-12, 5.5D-13, -8.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 3.830386 5 Br s 260 -3.830386 7 Br s + 13 2.465722 1 C py 44 2.465722 2 C py + 116 -2.454198 4 Br s 308 2.454198 8 Br s + 175 2.292932 5 Br py 271 2.292932 7 Br py + 10 1.783679 1 C py 41 1.783679 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.687940D+00 Symmetry=a1g + MO Center= 2.9D-12, -1.3D-12, 1.1D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.622064 1 C s 35 2.622064 2 C s + 5 2.519261 1 C s 36 2.519261 2 C s + 68 -2.116665 3 Br s 116 -2.116665 4 Br s + 164 -2.116665 5 Br s 212 -2.116665 6 Br s + 260 -2.116665 7 Br s 308 -2.116665 8 Br s + + Vector 342 Occ=0.000000D+00 E= 4.711428D+00 Symmetry=a2u + MO Center= -4.5D-15, 1.3D-15, 1.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.362355 1 C s 35 -14.362355 2 C s + 11 -9.836362 1 C pz 42 -9.836362 2 C pz + 22 4.089762 1 C d 0 53 -4.089762 2 C d 0 + 3 -3.432042 1 C s 34 3.432042 2 C s + 5 -2.076126 1 C s 36 2.076126 2 C s + + Vector 343 Occ=0.000000D+00 E= 7.442047D+00 Symmetry=eg + MO Center= -3.5D-15, -2.8D-15, -1.6D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 2.653179 5 Br s 258 2.653179 7 Br s + 66 -2.132236 3 Br s 210 -2.132236 6 Br s + 161 -1.792663 5 Br s 257 -1.792663 7 Br s + 163 -1.773205 5 Br s 259 -1.773205 7 Br s + 164 1.551875 5 Br s 260 1.551875 7 Br s + + Vector 344 Occ=0.000000D+00 E= 7.442047D+00 Symmetry=eg + MO Center= -1.2D-15, 2.8D-15, -4.4D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.762860 4 Br s 306 2.762860 8 Br s + 113 -1.866771 4 Br s 305 -1.866771 8 Br s + 115 -1.846508 4 Br s 307 -1.846508 8 Br s + 66 -1.832580 3 Br s 210 -1.832580 6 Br s + 116 1.616029 4 Br s 308 1.616029 8 Br s + + Vector 345 Occ=0.000000D+00 E= 7.470186D+00 Symmetry=a2u + MO Center= 3.9D-15, 1.2D-14, -1.2D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.804717 1 C s 36 -3.804717 2 C s + 66 -1.991172 3 Br s 114 -1.991172 4 Br s + 162 -1.991172 5 Br s 210 1.991172 6 Br s + 258 1.991172 7 Br s 306 1.991172 8 Br s + 4 -1.623846 1 C s 35 1.623846 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.538239D+00 Symmetry=a1g + MO Center= -3.1D-15, -1.9D-15, 1.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.665571 1 C s 36 2.665571 2 C s + 66 -2.031241 3 Br s 114 -2.031241 4 Br s + 162 -2.031241 5 Br s 210 -2.031241 6 Br s + 258 -2.031241 7 Br s 306 -2.031241 8 Br s + 68 -1.514988 3 Br s 116 -1.514988 4 Br s + + Vector 347 Occ=0.000000D+00 E= 7.564577D+00 Symmetry=eu + MO Center= 7.9D-15, -5.2D-15, -6.1D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.858272 3 Br s 210 -2.858272 6 Br s + 67 -2.000658 3 Br s 211 2.000658 6 Br s + 65 -1.910063 3 Br s 209 1.910063 6 Br s + 68 1.763620 3 Br s 212 -1.763620 6 Br s + 114 -1.553928 4 Br s 306 1.553928 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.564577D+00 Symmetry=eu + MO Center= 4.3D-15, 5.3D-15, 4.8D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.547385 5 Br s 258 2.547385 7 Br s + 114 2.403287 4 Br s 306 -2.403287 8 Br s + 163 1.783051 5 Br s 259 -1.783051 7 Br s + 161 1.702311 5 Br s 257 -1.702311 7 Br s + 115 -1.682189 4 Br s 307 1.682189 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.193541D+01 Symmetry=a1g + MO Center= -3.3D-16, 7.6D-17, 3.2D-13, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.241681 1 C s 35 2.241681 2 C s + 3 -1.560103 1 C s 34 -1.560103 2 C s + 2 1.247499 1 C s 33 1.247499 2 C s + 1 -0.984435 1 C s 32 -0.984435 2 C s + 5 -0.571566 1 C s 36 -0.571566 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.202963D+01 Symmetry=a2u + MO Center= 4.0D-16, -3.3D-16, -3.2D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.201188 1 C s 36 3.201188 2 C s + 4 3.047016 1 C s 35 -3.047016 2 C s + 3 -1.712551 1 C s 34 1.712551 2 C s + 2 1.252218 1 C s 33 -1.252218 2 C s + 1 -0.985884 1 C s 32 0.985884 2 C s + center of mass -------------- - x = 0.00000000 y = -0.00000000 z = 0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 6594.642398906948 0.000000000000 0.000000000000 - 0.000000000000 6594.642398906947 0.000000000000 - 0.000000000000 0.000000000000 5787.379566359692 - + 6594.641903999130 -0.000000000000 0.000000000000 + -0.000000000000 6594.641903999130 -0.000000000000 + 0.000000000000 -0.000000000000 5789.654519402540 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 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 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 -86.670851 -676.991444 -676.991444 1267.312037 - 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 -86.670851 -676.991444 -676.991444 1267.312037 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -89.205699 -856.661192 -856.661192 1624.116686 - + + 2 2 0 0 -86.660638 -677.235420 -677.235420 1267.810203 + 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 -86.660638 -677.235420 -677.235420 1267.810203 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -89.194141 -856.406331 -856.406331 1623.618522 + Line search: - step= 1.00 grad=-1.5D-07 hess= 4.8D-08 energy= -15520.941799 mode=accept - new step= 1.00 predicted energy= -15520.941799 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 + step= 1.00 grad=-8.8D-07 hess= 3.2D-07 energy= -15520.617678 mode=accept + new step= 1.00 predicted energy= -15520.617678 + 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.56554 - 2 Stretch 1 3 1.95910 - 3 Stretch 1 4 1.95910 - 4 Stretch 1 5 1.95910 - 5 Stretch 2 6 1.95910 - 6 Stretch 2 7 1.95910 - 7 Stretch 2 8 1.95910 - 8 Bend 1 2 6 110.21392 - 9 Bend 1 2 7 110.21392 - 10 Bend 1 2 8 110.21392 - 11 Bend 2 1 3 110.21392 - 12 Bend 2 1 4 110.21392 - 13 Bend 2 1 5 110.21392 - 14 Bend 3 1 4 108.71842 - 15 Bend 3 1 5 108.71842 - 16 Bend 4 1 5 108.71842 - 17 Bend 6 2 7 108.71842 - 18 Bend 6 2 8 108.71842 - 19 Bend 7 2 8 108.71842 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.56559 + 2 Stretch 1 3 1.95935 + 3 Stretch 1 4 1.95935 + 4 Stretch 1 5 1.95935 + 5 Stretch 2 6 1.95935 + 6 Stretch 2 7 1.95935 + 7 Stretch 2 8 1.95935 + 8 Bend 1 2 6 110.20328 + 9 Bend 1 2 7 110.20328 + 10 Bend 1 2 8 110.20328 + 11 Bend 2 1 3 110.20328 + 12 Bend 2 1 4 110.20328 + 13 Bend 2 1 5 110.20328 + 14 Bend 3 1 4 108.72934 + 15 Bend 3 1 5 108.72934 + 16 Bend 4 1 5 108.72934 + 17 Bend 6 2 7 108.72934 + 18 Bend 6 2 8 108.72934 + 19 Bend 7 2 8 108.72934 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 25 Torsion 4 1 2 8 180.00000 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 + 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + The DFT is already converged - Total DFT energy = -15520.941799275326 + Total DFT energy = -15520.617678118992 + - General Information ------------------- SCF calculation type: DFT @@ -13004,17 +8590,17 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- TPSS metaGGA Exchange Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -13022,12 +8608,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13042,24 +8628,24 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - NWChem DFT Gradient Module -------------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + charge = 0.00 wavefunction = closed shell @@ -13072,27 +8658,27 @@ vdw 4 DOI 10.1002/jcc.21759 atom coordinates gradient x y z x y z - 1 C -0.000000 -0.000000 1.479223 0.000000 0.000000 -0.000129 - 2 C 0.000000 -0.000000 -1.479223 -0.000000 0.000000 0.000129 - 3 Br -2.456587 2.456587 2.758415 0.000012 -0.000012 0.000004 - 4 Br 3.355760 0.899173 2.758415 -0.000016 -0.000004 0.000004 - 5 Br -0.899173 -3.355760 2.758415 0.000004 0.000016 0.000004 - 6 Br 2.456587 -2.456587 -2.758415 -0.000012 0.000012 -0.000004 - 7 Br 0.899173 3.355760 -2.758415 -0.000004 -0.000016 -0.000004 - 8 Br -3.355760 -0.899173 -2.758415 0.000016 0.000004 -0.000004 - + 1 C 0.000000 -0.000000 1.479272 0.000000 -0.000000 -0.000051 + 2 C -0.000000 0.000000 -1.479272 0.000000 0.000000 0.000051 + 3 Br -2.457070 2.457070 2.757984 0.000036 -0.000036 -0.000024 + 4 Br 3.356420 0.899350 2.757984 -0.000049 -0.000013 -0.000024 + 5 Br -0.899350 -3.356420 2.757984 0.000013 0.000049 -0.000024 + 6 Br 2.457070 -2.457070 -2.757984 -0.000036 0.000036 0.000024 + 7 Br 0.899350 3.356420 -2.757984 -0.000013 -0.000049 0.000024 + 8 Br -3.356420 -0.899350 -2.757984 0.000049 0.000013 0.000024 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 3.25 | + | CPU | 0.02 | 92.14 | ---------------------------------------- - | WALL | 0.02 | 3.25 | + | WALL | 0.02 | 92.14 | ---------------------------------------- - no constraints, skipping 0.000000000000000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -15520.94179928 -1.1D-07 0.00012 0.00002 0.00016 0.00032 63.3 +@ 1 -15520.61767812 -5.6D-07 0.00012 0.00004 0.00041 0.00075 497.2 ok ok ok ok @@ -13101,38 +8687,38 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.56554 -0.00012 - 2 Stretch 1 3 1.95910 -0.00001 - 3 Stretch 1 4 1.95910 -0.00001 - 4 Stretch 1 5 1.95910 -0.00001 - 5 Stretch 2 6 1.95910 -0.00001 - 6 Stretch 2 7 1.95910 -0.00001 - 7 Stretch 2 8 1.95910 -0.00001 - 8 Bend 1 2 6 110.21392 0.00001 - 9 Bend 1 2 7 110.21392 0.00001 - 10 Bend 1 2 8 110.21392 0.00001 - 11 Bend 2 1 3 110.21392 0.00001 - 12 Bend 2 1 4 110.21392 0.00001 - 13 Bend 2 1 5 110.21392 0.00001 - 14 Bend 3 1 4 108.71842 -0.00001 - 15 Bend 3 1 5 108.71842 -0.00001 - 16 Bend 4 1 5 108.71842 -0.00001 - 17 Bend 6 2 7 108.71842 -0.00001 - 18 Bend 6 2 8 108.71842 -0.00001 - 19 Bend 7 2 8 108.71842 -0.00001 - 20 Torsion 3 1 2 6 -180.00000 -0.00000 + 1 Stretch 1 2 1.56559 -0.00012 + 2 Stretch 1 3 1.95935 -0.00006 + 3 Stretch 1 4 1.95935 -0.00006 + 4 Stretch 1 5 1.95935 -0.00006 + 5 Stretch 2 6 1.95935 -0.00006 + 6 Stretch 2 7 1.95935 -0.00006 + 7 Stretch 2 8 1.95935 -0.00006 + 8 Bend 1 2 6 110.20328 -0.00001 + 9 Bend 1 2 7 110.20328 -0.00001 + 10 Bend 1 2 8 110.20328 -0.00001 + 11 Bend 2 1 3 110.20328 -0.00001 + 12 Bend 2 1 4 110.20328 -0.00001 + 13 Bend 2 1 5 110.20328 -0.00001 + 14 Bend 3 1 4 108.72934 0.00001 + 15 Bend 3 1 5 108.72934 0.00001 + 16 Bend 4 1 5 108.72934 0.00001 + 17 Bend 6 2 7 108.72934 0.00001 + 18 Bend 6 2 8 108.72934 0.00001 + 19 Bend 7 2 8 108.72934 0.00001 + 20 Torsion 3 1 2 6 180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 24 Torsion 4 1 2 7 -60.00000 -0.00000 25 Torsion 4 1 2 8 180.00000 -0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 -180.00000 0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - + ---------------------- Optimization converged @@ -13141,7 +8727,7 @@ vdw 4 DOI 10.1002/jcc.21759 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -15520.94179928 -1.1D-07 0.00012 0.00002 0.00016 0.00032 63.3 +@ 1 -15520.61767812 -5.6D-07 0.00012 0.00004 0.00041 0.00075 497.2 ok ok ok ok @@ -13150,137 +8736,137 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.56554 -0.00012 - 2 Stretch 1 3 1.95910 -0.00001 - 3 Stretch 1 4 1.95910 -0.00001 - 4 Stretch 1 5 1.95910 -0.00001 - 5 Stretch 2 6 1.95910 -0.00001 - 6 Stretch 2 7 1.95910 -0.00001 - 7 Stretch 2 8 1.95910 -0.00001 - 8 Bend 1 2 6 110.21392 0.00001 - 9 Bend 1 2 7 110.21392 0.00001 - 10 Bend 1 2 8 110.21392 0.00001 - 11 Bend 2 1 3 110.21392 0.00001 - 12 Bend 2 1 4 110.21392 0.00001 - 13 Bend 2 1 5 110.21392 0.00001 - 14 Bend 3 1 4 108.71842 -0.00001 - 15 Bend 3 1 5 108.71842 -0.00001 - 16 Bend 4 1 5 108.71842 -0.00001 - 17 Bend 6 2 7 108.71842 -0.00001 - 18 Bend 6 2 8 108.71842 -0.00001 - 19 Bend 7 2 8 108.71842 -0.00001 - 20 Torsion 3 1 2 6 -180.00000 -0.00000 + 1 Stretch 1 2 1.56559 -0.00012 + 2 Stretch 1 3 1.95935 -0.00006 + 3 Stretch 1 4 1.95935 -0.00006 + 4 Stretch 1 5 1.95935 -0.00006 + 5 Stretch 2 6 1.95935 -0.00006 + 6 Stretch 2 7 1.95935 -0.00006 + 7 Stretch 2 8 1.95935 -0.00006 + 8 Bend 1 2 6 110.20328 -0.00001 + 9 Bend 1 2 7 110.20328 -0.00001 + 10 Bend 1 2 8 110.20328 -0.00001 + 11 Bend 2 1 3 110.20328 -0.00001 + 12 Bend 2 1 4 110.20328 -0.00001 + 13 Bend 2 1 5 110.20328 -0.00001 + 14 Bend 3 1 4 108.72934 0.00001 + 15 Bend 3 1 5 108.72934 0.00001 + 16 Bend 4 1 5 108.72934 0.00001 + 17 Bend 6 2 7 108.72934 0.00001 + 18 Bend 6 2 8 108.72934 0.00001 + 19 Bend 7 2 8 108.72934 0.00001 + 20 Torsion 3 1 2 6 180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 24 Torsion 4 1 2 7 -60.00000 -0.00000 25 Torsion 4 1 2 8 180.00000 -0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 -180.00000 0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + 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 1.56554 0.00034 - 2 Stretch 1 3 1.95910 0.00003 - 3 Stretch 1 4 1.95910 0.00003 - 4 Stretch 1 5 1.95910 0.00003 - 5 Stretch 2 6 1.95910 0.00003 - 6 Stretch 2 7 1.95910 0.00003 - 7 Stretch 2 8 1.95910 0.00003 - 8 Bend 1 2 6 110.21392 -0.00158 - 9 Bend 1 2 7 110.21392 -0.00158 - 10 Bend 1 2 8 110.21392 -0.00158 - 11 Bend 2 1 3 110.21392 -0.00158 - 12 Bend 2 1 4 110.21392 -0.00158 - 13 Bend 2 1 5 110.21392 -0.00158 - 14 Bend 3 1 4 108.71842 0.00163 - 15 Bend 3 1 5 108.71842 0.00163 - 16 Bend 4 1 5 108.71842 0.00163 - 17 Bend 6 2 7 108.71842 0.00163 - 18 Bend 6 2 8 108.71842 0.00163 - 19 Bend 7 2 8 108.71842 0.00163 - 20 Torsion 3 1 2 6 -180.00000 0.00000 + 1 Stretch 1 2 1.56559 0.00040 + 2 Stretch 1 3 1.95935 0.00028 + 3 Stretch 1 4 1.95935 0.00028 + 4 Stretch 1 5 1.95935 0.00028 + 5 Stretch 2 6 1.95935 0.00028 + 6 Stretch 2 7 1.95935 0.00028 + 7 Stretch 2 8 1.95935 0.00028 + 8 Bend 1 2 6 110.20328 -0.01222 + 9 Bend 1 2 7 110.20328 -0.01222 + 10 Bend 1 2 8 110.20328 -0.01222 + 11 Bend 2 1 3 110.20328 -0.01222 + 12 Bend 2 1 4 110.20328 -0.01222 + 13 Bend 2 1 5 110.20328 -0.01222 + 14 Bend 3 1 4 108.72934 0.01255 + 15 Bend 3 1 5 108.72934 0.01255 + 16 Bend 4 1 5 108.72934 0.01255 + 17 Bend 6 2 7 108.72934 0.01255 + 18 Bend 6 2 8 108.72934 0.01255 + 19 Bend 7 2 8 108.72934 0.01255 + 20 Torsion 3 1 2 6 180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 0.00000 24 Torsion 4 1 2 7 -60.00000 0.00000 25 Torsion 4 1 2 8 180.00000 0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 -180.00000 0.00000 - 28 Torsion 5 1 2 8 60.00000 -0.00000 - + 27 Torsion 5 1 2 7 180.00000 0.00000 + 28 Torsion 5 1 2 8 60.00000 0.00000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 C | 1 C | 2.95845 | 1.56554 - 3 Br | 1 C | 3.70216 | 1.95910 - 4 Br | 1 C | 3.70216 | 1.95910 - 5 Br | 1 C | 3.70216 | 1.95910 - 6 Br | 2 C | 3.70216 | 1.95910 - 7 Br | 2 C | 3.70216 | 1.95910 - 8 Br | 2 C | 3.70216 | 1.95910 + 2 C | 1 C | 2.95854 | 1.56559 + 3 Br | 1 C | 3.70263 | 1.95935 + 4 Br | 1 C | 3.70263 | 1.95935 + 5 Br | 1 C | 3.70263 | 1.95935 + 6 Br | 2 C | 3.70263 | 1.95935 + 7 Br | 2 C | 3.70263 | 1.95935 + 8 Br | 2 C | 3.70263 | 1.95935 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== @@ -13292,18 +8878,18 @@ vdw 4 DOI 10.1002/jcc.21759 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 C | 1 C | 3 Br | 110.21 - 2 C | 1 C | 4 Br | 110.21 - 2 C | 1 C | 5 Br | 110.21 - 3 Br | 1 C | 4 Br | 108.72 - 3 Br | 1 C | 5 Br | 108.72 - 4 Br | 1 C | 5 Br | 108.72 - 1 C | 2 C | 6 Br | 110.21 - 1 C | 2 C | 7 Br | 110.21 - 1 C | 2 C | 8 Br | 110.21 - 6 Br | 2 C | 7 Br | 108.72 - 6 Br | 2 C | 8 Br | 108.72 - 7 Br | 2 C | 8 Br | 108.72 + 2 C | 1 C | 3 Br | 110.20 + 2 C | 1 C | 4 Br | 110.20 + 2 C | 1 C | 5 Br | 110.20 + 3 Br | 1 C | 4 Br | 108.73 + 3 Br | 1 C | 5 Br | 108.73 + 4 Br | 1 C | 5 Br | 108.73 + 1 C | 2 C | 6 Br | 110.20 + 1 C | 2 C | 7 Br | 110.20 + 1 C | 2 C | 8 Br | 110.20 + 6 Br | 2 C | 7 Br | 108.73 + 6 Br | 2 C | 8 Br | 108.73 + 7 Br | 2 C | 8 Br | 108.73 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== @@ -13311,25 +8897,25 @@ vdw 4 DOI 10.1002/jcc.21759 - Task times cpu: 62.6s wall: 63.1s - - + Task times cpu: 497.1s wall: 497.1s + + NWChem Input Module ------------------- - - - - + + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + vdw 4 DOI 10.1002/jcc.21759 - - - no constraints, skipping 0.000000000000000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -13353,7 +8939,7 @@ vdw 4 DOI 10.1002/jcc.21759 Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 @@ -13361,175 +8947,175 @@ vdw 4 DOI 10.1002/jcc.21759 16 17 18 19 20 21 22 23 24 25 26 27 28 - + Variables with the same non-blank name are constrained to be equal - - + + Using old Hessian from previous optimization -------- 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.56554 - 2 Stretch 1 3 1.95910 - 3 Stretch 1 4 1.95910 - 4 Stretch 1 5 1.95910 - 5 Stretch 2 6 1.95910 - 6 Stretch 2 7 1.95910 - 7 Stretch 2 8 1.95910 - 8 Bend 1 2 6 110.21392 - 9 Bend 1 2 7 110.21392 - 10 Bend 1 2 8 110.21392 - 11 Bend 2 1 3 110.21392 - 12 Bend 2 1 4 110.21392 - 13 Bend 2 1 5 110.21392 - 14 Bend 3 1 4 108.71842 - 15 Bend 3 1 5 108.71842 - 16 Bend 4 1 5 108.71842 - 17 Bend 6 2 7 108.71842 - 18 Bend 6 2 8 108.71842 - 19 Bend 7 2 8 108.71842 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.56559 + 2 Stretch 1 3 1.95935 + 3 Stretch 1 4 1.95935 + 4 Stretch 1 5 1.95935 + 5 Stretch 2 6 1.95935 + 6 Stretch 2 7 1.95935 + 7 Stretch 2 8 1.95935 + 8 Bend 1 2 6 110.20328 + 9 Bend 1 2 7 110.20328 + 10 Bend 1 2 8 110.20328 + 11 Bend 2 1 3 110.20328 + 12 Bend 2 1 4 110.20328 + 13 Bend 2 1 5 110.20328 + 14 Bend 3 1 4 108.72934 + 15 Bend 3 1 5 108.72934 + 16 Bend 4 1 5 108.72934 + 17 Bend 6 2 7 108.72934 + 18 Bend 6 2 8 108.72934 + 19 Bend 7 2 8 108.72934 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 25 Torsion 4 1 2 8 180.00000 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 + 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -13543,19 +9129,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -13563,12 +9149,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13583,98 +9169,98 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 -0.00000000 -0.00000000 0.78277110 - 2 C 6.0000 0.00000000 -0.00000000 -0.78277110 - 3 Br 35.0000 -1.29996990 1.29996990 1.45969059 - 4 Br 35.0000 1.77579191 0.47582201 1.45969059 - 5 Br 35.0000 -0.47582201 -1.77579191 1.45969059 - 6 Br 35.0000 1.29996990 -1.29996990 -1.45969059 - 7 Br 35.0000 0.47582201 1.77579191 -1.45969059 - 8 Br 35.0000 -1.77579191 -0.47582201 -1.45969059 - + 1 C 6.0000 0.00000000 -0.00000000 0.78279735 + 2 C 6.0000 -0.00000000 0.00000000 -0.78279735 + 3 Br 35.0000 -1.30022538 1.30022538 1.45946223 + 4 Br 35.0000 1.77614090 0.47591552 1.45946223 + 5 Br 35.0000 -0.47591552 -1.77614090 1.45946223 + 6 Br 35.0000 1.30022538 -1.30022538 -1.45946223 + 7 Br 35.0000 0.47591552 1.77614090 -1.45946223 + 8 Br 35.0000 -1.77614090 -0.47591552 -1.45946223 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3345.5025605425 + + Effective nuclear repulsion energy (a.u.) 3345.2512554276 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.56554 - 2 Stretch 1 3 1.95910 - 3 Stretch 1 4 1.95910 - 4 Stretch 1 5 1.95910 - 5 Stretch 2 6 1.95910 - 6 Stretch 2 7 1.95910 - 7 Stretch 2 8 1.95910 - 8 Bend 1 2 6 110.21392 - 9 Bend 1 2 7 110.21392 - 10 Bend 1 2 8 110.21392 - 11 Bend 2 1 3 110.21392 - 12 Bend 2 1 4 110.21392 - 13 Bend 2 1 5 110.21392 - 14 Bend 3 1 4 108.71842 - 15 Bend 3 1 5 108.71842 - 16 Bend 4 1 5 108.71842 - 17 Bend 6 2 7 108.71842 - 18 Bend 6 2 8 108.71842 - 19 Bend 7 2 8 108.71842 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.56559 + 2 Stretch 1 3 1.95935 + 3 Stretch 1 4 1.95935 + 4 Stretch 1 5 1.95935 + 5 Stretch 2 6 1.95935 + 6 Stretch 2 7 1.95935 + 7 Stretch 2 8 1.95935 + 8 Bend 1 2 6 110.20328 + 9 Bend 1 2 7 110.20328 + 10 Bend 1 2 8 110.20328 + 11 Bend 2 1 3 110.20328 + 12 Bend 2 1 4 110.20328 + 13 Bend 2 1 5 110.20328 + 14 Bend 3 1 4 108.72934 + 15 Bend 3 1 5 108.72934 + 16 Bend 4 1 5 108.72934 + 17 Bend 6 2 7 108.72934 + 18 Bend 6 2 8 108.72934 + 19 Bend 7 2 8 108.72934 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 24 Torsion 4 1 2 7 -60.00000 25 Torsion 4 1 2 8 180.00000 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 + 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -13683,42 +9269,42 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016596429384 + vdW contrib : -0.016595547646 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eu 8 eu 9 eg 10 eg - 11 a2u 12 a1g 13 eu 14 eu 15 eg - 16 eg 17 a2u 18 a1g 19 eg 20 eg - 21 a2u 22 eu 23 eu 24 a1g 25 a2g - 26 a1u 27 eg 28 eg 29 eu 30 eu - 31 a1g 32 a2u 33 eu 34 eu 35 eg - 36 eg 37 a2u 38 a1g 39 a1g 40 eu - 41 eu 42 a2u 43 eg 44 eg 45 a2u - 46 eu 47 eu 48 eg 49 eg 50 a1g - 51 eu 52 eu 53 eg 54 eg 55 a2g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 a2u 37 eg 38 eg 39 a1g 40 eu + 41 eu 42 a2u 43 eg 44 eg 45 a1g + 46 eu 47 eu 48 eg 49 eg 50 a2u + 51 a2g 52 eu 53 eu 54 eg 55 eg 56 a1u 57 a1g 58 a2u 59 eu 60 eu 61 eg 62 eg 63 a1g 64 a2u 65 eu - 66 eu 67 eg 68 eg 69 eu 70 eu - 71 eg 72 eg 73 a2g 74 a1u 75 a2u - 76 eg 77 eg 78 eu 79 eu 80 a1g - 81 eg 82 eg 83 a1u 84 a2g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 66 eu 67 eg 68 eg 69 eg 70 eg + 71 eu 72 eu 73 a1u 74 a2g 75 eg + 76 eg 77 a2u 78 eu 79 eu 80 a1g + 81 a1u 82 eg 83 eg 84 eu 85 eu + 86 a2g 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -13726,70 +9312,48 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 63.7 - Time prior to 1st pass: 63.7 - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + Time after variat. SCF: 498.3 + Time prior to 1st pass: 498.3 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 - Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3373548370 -1.89D+04 1.15D-03 1.94D+00 66.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3454217495 -8.07D-03 2.56D-04 1.88D-01 70.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3468635765 -1.44D-03 1.42D-04 8.46D-02 74.0 - - !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3484119114 -1.55D-03 6.06D-05 7.79D-03 77.9 - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -15528.3493278397 -9.16D-04 6.20D-06 2.15D-05 81.7 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 6 -15528.3493300121 -2.17D-06 2.19D-06 1.78D-06 85.5 - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 7 -15528.3493302253 -2.13D-07 2.62D-07 2.73D-08 89.0 + d= 0,ls=0.0,diis 1 -15528.0200287854 -1.89D+04 1.09D-03 2.75D-01 516.6 + d= 0,ls=0.0,diis 2 -15528.0269316331 -6.90D-03 3.50D-04 1.04D-01 534.9 + d= 0,ls=0.0,diis 3 -15528.0296472390 -2.72D-03 1.71D-04 4.60D-03 553.2 + d= 0,ls=0.0,diis 4 -15528.0292080491 4.39D-04 1.07D-04 6.72D-03 571.6 + d= 0,ls=0.0,diis 5 -15528.0300236485 -8.16D-04 1.24D-05 2.80D-05 590.1 + d= 0,ls=0.0,diis 6 -15528.0300271426 -3.49D-06 1.96D-06 5.99D-07 608.4 + d= 0,ls=0.0,diis 7 -15528.0300272359 -9.33D-08 5.35D-07 3.10D-08 626.7 + d= 0,ls=0.0,diis 8 -15528.0300272404 -4.54D-09 8.33D-08 4.83D-10 645.1 - Total DFT energy = -15528.349330225290 - One electron energy = -28283.805239450372 - Coulomb energy = 9975.844984371419 - Exchange-Corr. energy = -565.875039259433 - Nuclear repulsion energy = 3345.502560542482 + Total DFT energy = -15528.030027240415 + One electron energy = -28281.299262575481 + Coulomb energy = 9973.854420100171 + Exchange-Corr. energy = -565.819844645026 + Nuclear repulsion energy = 3345.251255427569 - Dispersion correction = -0.016596429384 + Dispersion correction = -0.016595547646 - Numeric. integr. density = 221.999999687198 + Numeric. integr. density = 222.000001136045 + + Total iterative time = 146.8s - Total iterative time = 25.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -13798,11847 +9362,3496 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=eu - MO Center= -1.4D-16, 5.0D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498314 3 Br s 340 -0.498314 6 Br s - 190 -0.333299 4 Br s 490 0.333299 8 Br s - 265 -0.165014 5 Br s 415 0.165014 7 Br s - 117 0.087587 3 Br s 342 -0.087587 6 Br s - 192 -0.058583 4 Br s 492 0.058583 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=eu - MO Center= -1.7D-16, -2.8D-17, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.480132 5 Br s 415 -0.480132 7 Br s - 190 -0.382972 4 Br s 490 0.382972 8 Br s - 115 -0.097160 3 Br s 340 0.097160 6 Br s - 267 0.084392 5 Br s 417 -0.084392 7 Br s - 192 -0.067314 4 Br s 492 0.067314 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=eg - MO Center= 1.5D-16, -6.7D-16, -7.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.486525 3 Br s 340 0.486525 6 Br s - 190 -0.368909 4 Br s 490 -0.368909 8 Br s - 265 -0.117616 5 Br s 415 -0.117616 7 Br s - 117 0.085515 3 Br s 342 0.085515 6 Br s - 192 -0.064842 4 Br s 492 -0.064842 8 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=eg - MO Center= 3.3D-16, -1.4D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.493886 5 Br s 415 0.493886 7 Br s - 190 -0.348801 4 Br s 490 -0.348801 8 Br s - 115 -0.145084 3 Br s 340 -0.145084 6 Br s - 267 0.086809 5 Br s 417 0.086809 7 Br s - 192 -0.061308 4 Br s 492 -0.061308 8 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=a2u - MO Center= 4.2D-17, 4.4D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837775D+02 Symmetry=a1g - MO Center= -2.4D-16, -2.8D-16, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063099 3 Br s 192 0.063099 4 Br s - 267 0.063099 5 Br s 342 0.063099 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=eg - MO Center= 5.6D-17, -3.2D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.311845 5 Br s 419 0.311845 7 Br s - 194 -0.242569 4 Br s 494 -0.242569 8 Br s - 268 0.226957 5 Br s 418 0.226957 7 Br s - 193 -0.176539 4 Br s 493 -0.176539 8 Br s - 265 -0.152784 5 Br s 415 -0.152784 7 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=eg - MO Center= -8.3D-17, 1.1D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.320091 3 Br s 344 0.320091 6 Br s - 118 0.232959 3 Br s 343 0.232959 6 Br s - 194 -0.220040 4 Br s 494 -0.220040 8 Br s - 193 -0.160143 4 Br s 493 -0.160143 8 Br s - 115 -0.156824 3 Br s 340 -0.156824 6 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=eu - MO Center= 0.0D+00, -4.2D-17, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309718 5 Br s 419 -0.309718 7 Br s - 194 -0.247023 4 Br s 494 0.247023 8 Br s - 268 0.225420 5 Br s 418 -0.225420 7 Br s - 193 -0.179789 4 Br s 493 0.179789 8 Br s - 265 -0.151747 5 Br s 415 0.151747 7 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=eu - MO Center= 8.3D-17, -4.4D-16, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321435 3 Br s 344 -0.321435 6 Br s - 118 0.233948 3 Br s 343 -0.233948 6 Br s - 194 -0.215013 4 Br s 494 0.215013 8 Br s - 115 -0.157487 3 Br s 340 0.157487 6 Br s - 193 -0.156492 4 Br s 493 0.156492 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=a2u - MO Center= -3.5D-16, -1.1D-16, 1.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231581 3 Br s 194 0.231581 4 Br s - 269 0.231581 5 Br s 344 -0.231581 6 Br s - 419 -0.231581 7 Br s 494 -0.231581 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279365D+01 Symmetry=a1g - MO Center= 5.6D-17, -4.4D-16, -1.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231591 3 Br s 194 0.231591 4 Br s - 269 0.231591 5 Br s 344 0.231591 6 Br s - 419 0.231591 7 Br s 494 0.231591 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=a2u - MO Center= -1.7D-16, -1.1D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367411 4 Br px 277 -0.367411 5 Br py - 427 -0.367411 7 Br py 501 0.367411 8 Br px - 126 -0.268963 3 Br px 127 0.268963 3 Br py - 351 -0.268963 6 Br px 352 0.268963 6 Br py - 128 0.145848 3 Br pz 203 0.145848 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=a1g - MO Center= 2.4D-16, 2.8D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367411 4 Br px 277 -0.367411 5 Br py - 427 0.367411 7 Br py 501 -0.367411 8 Br px - 126 -0.268963 3 Br px 127 0.268963 3 Br py - 351 0.268963 6 Br px 352 -0.268963 6 Br py - 128 0.145848 3 Br pz 203 0.145848 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=eg - MO Center= -5.6D-17, 4.2D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.519032 5 Br py 427 -0.519032 7 Br py - 201 0.280503 4 Br px 501 -0.280503 8 Br px - 278 -0.206036 5 Br pz 428 0.206036 7 Br pz - 126 -0.174616 3 Br px 127 0.174615 3 Br py - 351 0.174616 6 Br px 352 -0.174615 6 Br py - - Vector 16 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=eg - MO Center= 3.5D-16, -5.6D-17, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.437378 4 Br px 501 -0.437378 8 Br px - 126 0.337923 3 Br px 127 -0.337923 3 Br py - 351 -0.337923 6 Br px 352 0.337923 6 Br py - 128 -0.183242 3 Br pz 353 0.183242 6 Br pz - 203 0.173622 4 Br pz 503 -0.173622 8 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=eu - MO Center= -2.2D-16, -1.7D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.373334 3 Br px 127 -0.373334 3 Br py - 351 0.373334 6 Br px 352 -0.373334 6 Br py - 201 0.341152 4 Br px 501 0.341152 8 Br px - 128 -0.202444 3 Br pz 353 -0.202444 6 Br pz - 277 -0.168831 5 Br py 427 -0.168831 7 Br py - - Vector 18 Occ=2.000000D+00 E=-5.656750D+01 Symmetry=eu - MO Center= 1.1D-16, 5.4D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.491404 5 Br py 427 0.491404 7 Br py - 201 0.391914 4 Br px 501 0.391914 8 Br px - 278 -0.195068 5 Br pz 428 -0.195068 7 Br pz - 203 0.155575 4 Br pz 503 0.155575 8 Br pz - 276 0.131671 5 Br px 426 0.131671 7 Br px - - Vector 19 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=a1g - MO Center= 1.2D-16, -2.2D-16, 2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.380384 3 Br pz 203 0.380384 4 Br pz - 278 0.380384 5 Br pz 353 -0.380384 6 Br pz - 428 -0.380384 7 Br pz 503 -0.380384 8 Br pz - 201 -0.140883 4 Br px 277 0.140883 5 Br py - 427 -0.140883 7 Br py 501 0.140883 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=a2u - MO Center= 8.3D-17, 5.6D-17, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.380384 3 Br pz 203 0.380384 4 Br pz - 278 0.380384 5 Br pz 353 0.380384 6 Br pz - 428 0.380384 7 Br pz 503 0.380384 8 Br pz - 201 -0.140883 4 Br px 277 0.140883 5 Br py - 427 0.140883 7 Br py 501 -0.140883 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=eg - MO Center= -1.4D-16, 6.1D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.537937 5 Br pz 428 -0.537937 7 Br pz - 203 -0.271314 4 Br pz 503 0.271314 8 Br pz - 128 -0.266623 3 Br pz 353 0.266623 6 Br pz - 277 0.199236 5 Br py 427 -0.199236 7 Br py - 201 0.100485 4 Br px 501 -0.100485 8 Br px - - Vector 22 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=eg - MO Center= 2.8D-17, -1.7D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.467222 3 Br pz 353 -0.467222 6 Br pz - 203 -0.464513 4 Br pz 503 0.464513 8 Br pz - 201 0.172043 4 Br px 501 -0.172043 8 Br px - 126 0.126680 3 Br px 127 -0.126675 3 Br py - 351 -0.126680 6 Br px 352 0.126675 6 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=eu - MO Center= 1.1D-16, 1.1D-16, 7.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527996 3 Br pz 353 0.527996 6 Br pz - 203 -0.353178 4 Br pz 503 -0.353178 8 Br pz - 278 -0.174818 5 Br pz 428 -0.174818 7 Br pz - 126 0.143157 3 Br px 127 -0.143154 3 Br py - 351 0.143157 6 Br px 352 -0.143154 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.656339D+01 Symmetry=eu - MO Center= 4.4D-16, 1.0D-15, -6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.508746 5 Br pz 428 0.508746 7 Br pz - 203 -0.405770 4 Br pz 503 -0.405770 8 Br pz - 277 0.188424 5 Br py 427 0.188424 7 Br py - 201 0.150284 4 Br px 501 0.150284 8 Br px - 128 -0.102976 3 Br pz 353 -0.102976 6 Br pz - - Vector 25 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=eu - MO Center= -3.3D-16, 5.3D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526305 5 Br px 426 0.526305 7 Br px - 202 -0.419753 4 Br py 502 -0.419753 8 Br py - 277 -0.141022 5 Br py 427 -0.141022 7 Br py - 201 0.112471 4 Br px 501 0.112471 8 Br px - 126 0.078000 3 Br px 127 0.078004 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=eu - MO Center= 8.3D-17, 5.6D-17, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399851 3 Br px 127 0.399851 3 Br py - 351 0.399851 6 Br px 352 0.399851 6 Br py - 202 0.365380 4 Br py 502 0.365380 8 Br py - 276 0.180825 5 Br px 426 0.180825 7 Br px - 201 -0.097905 4 Br px 501 -0.097905 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=eg - MO Center= -4.4D-16, -1.1D-16, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.556433 4 Br py 502 -0.556433 8 Br py - 276 -0.270622 5 Br px 426 0.270622 7 Br px - 126 0.209230 3 Br px 127 0.209227 3 Br py - 351 -0.209230 6 Br px 352 -0.209227 6 Br py - 201 -0.149096 4 Br px 501 0.149096 8 Br px - - Vector 28 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=eg - MO Center= 3.3D-16, 3.3D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.486270 5 Br px 426 -0.486270 7 Br px - 126 0.349554 3 Br px 127 0.349555 3 Br py - 351 -0.349554 6 Br px 352 -0.349555 6 Br py - 277 -0.130297 5 Br py 427 0.130297 7 Br py - - Vector 29 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=a2g - MO Center= -9.7D-17, 3.9D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393507 4 Br py 276 0.393507 5 Br px - 426 -0.393507 7 Br px 502 -0.393507 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656334D+01 Symmetry=a1u - MO Center= -5.6D-17, 3.3D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393507 4 Br py 276 0.393507 5 Br px - 426 0.393507 7 Br px 502 0.393507 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049863D+01 Symmetry=a1g - MO Center= -6.5D-19, -1.1D-18, 9.4D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390765 1 C s 58 0.390765 2 C s - 3 0.256698 1 C s 60 0.256698 2 C s - 4 0.130478 1 C s 61 0.130478 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049842D+01 Symmetry=a2u - MO Center= -1.0D-18, -6.0D-18, -9.3D-14, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390795 1 C s 58 -0.390795 2 C s - 3 0.256742 1 C s 60 -0.256742 2 C s - 4 0.130496 1 C s 61 -0.130496 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831702D+00 Symmetry=eg - MO Center= -2.7D-10, -3.7D-11, 4.9D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.375530 3 Br s 346 0.375530 6 Br s - 122 0.297669 3 Br s 271 -0.296189 5 Br s - 347 0.297669 6 Br s 421 -0.296189 7 Br s - 119 -0.279290 3 Br s 344 -0.279290 6 Br s - 272 -0.234778 5 Br s 422 -0.234778 7 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831702D+00 Symmetry=eg - MO Center= 2.2D-16, -1.4D-16, -1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.387817 4 Br s 496 0.387817 8 Br s - 197 0.307408 4 Br s 497 0.307408 8 Br s - 194 -0.288429 4 Br s 494 -0.288429 8 Br s - 271 -0.262620 5 Br s 421 -0.262620 7 Br s - 272 -0.208169 5 Br s 422 -0.208169 7 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831702D+00 Symmetry=eu - MO Center= 3.1D-10, -2.3D-10, -3.7D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388681 3 Br s 346 -0.388681 6 Br s - 122 0.307749 3 Br s 347 -0.307749 6 Br s - 119 -0.288919 3 Br s 344 0.288919 6 Br s - 196 -0.259990 4 Br s 496 0.259990 8 Br s - 197 -0.205854 4 Br s 497 0.205854 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831702D+00 Symmetry=eu - MO Center= 9.9D-11, 1.3D-10, -1.3D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374510 5 Br s 421 -0.374510 7 Br s - 196 -0.298705 4 Br s 496 0.298705 8 Br s - 272 0.296529 5 Br s 422 -0.296529 7 Br s - 269 -0.278386 5 Br s 419 0.278386 7 Br s - 197 -0.236508 4 Br s 497 0.236508 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831700D+00 Symmetry=a2u - MO Center= -3.5D-11, 7.1D-11, 1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279874 3 Br s 196 0.279874 4 Br s - 271 0.279874 5 Br s 346 -0.279874 6 Br s - 421 -0.279874 7 Br s 496 -0.279874 8 Br s - 122 0.221919 3 Br s 197 0.221919 4 Br s - 272 0.221919 5 Br s 347 -0.221919 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831698D+00 Symmetry=a1g - MO Center= -1.0D-10, 6.9D-11, 3.3D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279677 3 Br s 196 0.279677 4 Br s - 271 0.279677 5 Br s 346 0.279677 6 Br s - 421 0.279677 7 Br s 496 0.279677 8 Br s - 122 0.222216 3 Br s 197 0.222216 4 Br s - 272 0.222216 5 Br s 347 0.222216 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.642136D+00 Symmetry=eg - MO Center= 0.0D+00, -1.2D-16, 4.4D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.322885 5 Br py 430 -0.322885 7 Br py - 204 0.235353 4 Br px 504 -0.235353 8 Br px - 277 -0.203218 5 Br py 427 0.203218 7 Br py - 283 0.197118 5 Br py 433 -0.197118 7 Br py - 201 -0.148126 4 Br px 501 0.148126 8 Br px - - Vector 40 Occ=2.000000D+00 E=-6.642136D+00 Symmetry=eg - MO Center= -1.5D-16, 2.8D-16, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.235936 3 Br px 130 -0.235940 3 Br py - 204 0.236953 4 Br px 354 -0.235936 6 Br px - 355 0.235940 6 Br py 504 -0.236953 8 Br px - 126 -0.148494 3 Br px 127 0.148496 3 Br py - 201 -0.149134 4 Br px 351 0.148494 6 Br px - - Vector 41 Occ=2.000000D+00 E=-6.642136D+00 Symmetry=eu - MO Center= 4.2D-16, -1.1D-16, -6.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239954 3 Br px 130 -0.239953 3 Br py - 354 0.239954 6 Br px 355 -0.239953 6 Br py - 204 0.219323 4 Br px 504 0.219323 8 Br px - 126 -0.151022 3 Br px 127 0.151022 3 Br py - 351 -0.151022 6 Br px 352 0.151022 6 Br py - - Vector 42 Occ=2.000000D+00 E=-6.642136D+00 Symmetry=eu - MO Center= -1.1D-16, 4.7D-16, -8.9D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.315871 5 Br py 430 0.315871 7 Br py - 204 0.251865 4 Br px 504 0.251865 8 Br px - 277 -0.198803 5 Br py 427 -0.198803 7 Br py - 283 0.192834 5 Br py 433 0.192834 7 Br py - 201 -0.158519 4 Br px 501 -0.158519 8 Br px - - Vector 43 Occ=2.000000D+00 E=-6.642134D+00 Symmetry=a2u - MO Center= -1.2D-16, 5.6D-17, 5.6D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.236143 4 Br px 280 -0.236143 5 Br py - 430 -0.236143 7 Br py 504 0.236143 8 Br px - 129 -0.172869 3 Br px 130 0.172869 3 Br py - 354 -0.172869 6 Br px 355 0.172869 6 Br py - 201 -0.148630 4 Br px 277 0.148630 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.642134D+00 Symmetry=a1g - MO Center= 1.4D-17, 3.3D-16, -5.6D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.236148 4 Br px 280 -0.236148 5 Br py - 430 0.236148 7 Br py 504 -0.236148 8 Br px - 129 -0.172873 3 Br px 130 0.172873 3 Br py - 354 0.172873 6 Br px 355 -0.172873 6 Br py - 201 -0.148632 4 Br px 277 0.148632 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.629358D+00 Symmetry=eg - MO Center= -1.6D-10, 1.0D-09, -1.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.336790 5 Br pz 431 -0.336790 7 Br pz - 206 -0.238086 4 Br pz 506 0.238086 8 Br pz - 278 -0.211814 5 Br pz 428 0.211814 7 Br pz - 284 0.205456 5 Br pz 434 -0.205456 7 Br pz - 203 0.149737 4 Br pz 503 -0.149737 8 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.629358D+00 Symmetry=eg - MO Center= -3.1D-16, 3.9D-16, -3.3D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.331905 3 Br pz 356 -0.331905 6 Br pz - 206 -0.251432 4 Br pz 506 0.251432 8 Br pz - 128 -0.208742 3 Br pz 353 0.208742 6 Br pz - 134 0.202476 3 Br pz 359 -0.202476 6 Br pz - 203 0.158131 4 Br pz 503 -0.158131 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.629357D+00 Symmetry=eu - MO Center= -1.5D-10, -4.6D-11, 2.4D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339868 3 Br pz 356 0.339868 6 Br pz - 206 -0.227339 4 Br pz 506 -0.227339 8 Br pz - 128 -0.213750 3 Br pz 353 -0.213750 6 Br pz - 134 0.207331 3 Br pz 359 0.207331 6 Br pz - 203 0.142978 4 Br pz 503 0.142978 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.629357D+00 Symmetry=eu - MO Center= 3.0D-10, -9.7D-10, 1.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.327477 5 Br pz 431 0.327477 7 Br pz - 206 -0.261192 4 Br pz 506 -0.261192 8 Br pz - 278 -0.205957 5 Br pz 428 -0.205957 7 Br pz - 284 0.199771 5 Br pz 434 0.199771 7 Br pz - 203 0.164269 4 Br pz 503 0.164269 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.629357D+00 Symmetry=a2u - MO Center= 3.3D-12, 6.0D-12, -9.4D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244855 3 Br pz 206 0.244855 4 Br pz - 281 0.244855 5 Br pz 356 0.244855 6 Br pz - 431 0.244855 7 Br pz 506 0.244855 8 Br pz - 128 -0.153992 3 Br pz 203 -0.153992 4 Br pz - 278 -0.153992 5 Br pz 353 -0.153992 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.629356D+00 Symmetry=a1g - MO Center= -4.2D-17, -5.0D-16, 9.4D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244848 3 Br pz 206 0.244848 4 Br pz - 281 0.244848 5 Br pz 356 -0.244848 6 Br pz - 431 -0.244848 7 Br pz 506 -0.244848 8 Br pz - 128 -0.153992 3 Br pz 203 -0.153992 4 Br pz - 278 -0.153992 5 Br pz 353 0.153992 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.629205D+00 Symmetry=a2g - MO Center= -1.6D-11, 1.0D-10, -6.6D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253367 4 Br py 279 0.253367 5 Br px - 429 -0.253367 7 Br px 505 -0.253367 8 Br py - 129 -0.185477 3 Br px 130 -0.185477 3 Br py - 354 0.185477 6 Br px 355 0.185477 6 Br py - 202 -0.159344 4 Br py 276 -0.159344 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.629205D+00 Symmetry=a1u - MO Center= -6.9D-16, 6.1D-16, 6.6D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253360 4 Br py 279 0.253360 5 Br px - 429 0.253360 7 Br px 505 0.253360 8 Br py - 129 -0.185473 3 Br px 130 -0.185473 3 Br py - 354 -0.185473 6 Br px 355 -0.185473 6 Br py - 202 -0.159344 4 Br py 276 -0.159344 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.629204D+00 Symmetry=eu - MO Center= -1.1D-11, -9.8D-11, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.354442 5 Br px 429 0.354442 7 Br px - 276 -0.222913 5 Br px 426 -0.222913 7 Br px - 282 0.216218 5 Br px 432 0.216218 7 Br px - 129 0.163106 3 Br px 130 0.162980 3 Br py - 354 0.163106 6 Br px 355 0.162980 6 Br py - - Vector 54 Occ=2.000000D+00 E=-6.629204D+00 Symmetry=eu - MO Center= 2.7D-11, -3.1D-12, 1.1D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.333233 4 Br py 505 0.333233 8 Br py - 202 -0.209575 4 Br py 502 -0.209575 8 Br py - 129 0.205423 3 Br px 130 0.205523 3 Br py - 354 0.205423 6 Br px 355 0.205523 6 Br py - 208 0.203279 4 Br py 508 0.203279 8 Br py - - Vector 55 Occ=2.000000D+00 E=-6.629204D+00 Symmetry=eg - MO Center= -1.9D-16, 0.0D+00, -1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.339449 5 Br px 429 -0.339449 7 Br px - 276 -0.213487 5 Br px 426 0.213487 7 Br px - 282 0.207098 5 Br px 432 -0.207098 7 Br px - 129 0.196782 3 Br px 130 0.197073 3 Br py - 354 -0.196782 6 Br px 355 -0.197073 6 Br py - - Vector 56 Occ=2.000000D+00 E=-6.629204D+00 Symmetry=eg - MO Center= 6.7D-16, 2.8D-16, 2.2D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.351291 4 Br py 505 -0.351291 8 Br py - 202 -0.220935 4 Br py 502 0.220935 8 Br py - 208 0.214323 4 Br py 508 -0.214323 8 Br py - 129 0.173427 3 Br px 130 0.173096 3 Br py - 354 -0.173427 6 Br px 355 -0.173096 6 Br py - - Vector 57 Occ=2.000000D+00 E=-2.723331D+00 Symmetry=a1g - MO Center= -5.6D-11, -1.4D-11, -1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263634 3 Br d -2 372 0.263634 6 Br d -2 - 226 -0.228314 4 Br d 2 301 0.228314 5 Br d 2 - 451 0.228314 7 Br d 2 526 -0.228314 8 Br d 2 - 225 0.196390 4 Br d 1 298 0.196390 5 Br d -1 - 448 0.196390 7 Br d -1 525 0.196390 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.723330D+00 Symmetry=a2u - MO Center= -5.6D-11, -1.4D-11, 1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263767 3 Br d -2 372 -0.263767 6 Br d -2 - 226 -0.228429 4 Br d 2 301 0.228429 5 Br d 2 - 451 -0.228429 7 Br d 2 526 0.228429 8 Br d 2 - 225 0.196019 4 Br d 1 298 0.196019 5 Br d -1 - 448 -0.196019 7 Br d -1 525 -0.196019 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.723299D+00 Symmetry=eu - MO Center= -3.7D-10, -8.1D-10, -9.0D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.365574 3 Br d -2 372 -0.365574 6 Br d -2 - 226 0.211399 4 Br d 2 526 -0.211399 8 Br d 2 - 148 -0.200179 3 Br d -1 150 -0.200090 3 Br d 1 - 373 0.200179 6 Br d -1 375 0.200090 6 Br d 1 - 225 -0.182807 4 Br d 1 525 0.182807 8 Br d 1 - - Vector 60 Occ=2.000000D+00 E=-2.723299D+00 Symmetry=eu - MO Center= -9.2D-10, 5.1D-10, -1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.305214 5 Br d 2 451 -0.305214 7 Br d 2 - 298 0.263449 5 Br d -1 448 -0.263449 7 Br d -1 - 226 0.243631 4 Br d 2 526 -0.243631 8 Br d 2 - 225 -0.210158 4 Br d 1 525 0.210158 8 Br d 1 - 297 -0.175845 5 Br d -2 447 0.175845 7 Br d -2 - - Vector 61 Occ=2.000000D+00 E=-2.723298D+00 Symmetry=eg - MO Center= 1.4D-09, 2.5D-11, 2.1D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.313251 4 Br d 2 526 0.313251 8 Br d 2 - 225 -0.270530 4 Br d 1 525 -0.270530 8 Br d 1 - 301 0.223977 5 Br d 2 451 0.223977 7 Br d 2 - 298 0.193207 5 Br d -1 448 0.193207 7 Br d -1 - 222 0.180532 4 Br d -2 522 0.180532 8 Br d -2 - - Vector 62 Occ=2.000000D+00 E=-2.723298D+00 Symmetry=eg - MO Center= 1.4D-11, 3.0D-10, 1.0D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.357777 3 Br d -2 372 0.357777 6 Br d -2 - 301 -0.232074 5 Br d 2 451 -0.232074 7 Br d 2 - 298 -0.200777 5 Br d -1 448 -0.200777 7 Br d -1 - 148 -0.195882 3 Br d -1 150 -0.196033 3 Br d 1 - 373 -0.195882 6 Br d -1 375 -0.196033 6 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719643D+00 Symmetry=a1g - MO Center= -1.5D-08, -3.9D-09, -4.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.251688 4 Br d 1 298 0.251688 5 Br d -1 - 448 0.251688 7 Br d -1 525 0.251688 8 Br d 1 - 149 -0.203282 3 Br d 0 224 -0.203282 4 Br d 0 - 299 -0.203282 5 Br d 0 374 -0.203282 6 Br d 0 - 449 -0.203282 7 Br d 0 524 -0.203282 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719639D+00 Symmetry=a2u - MO Center= -2.6D-08, 1.7D-09, 4.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.251985 4 Br d 1 298 0.251985 5 Br d -1 - 448 -0.251985 7 Br d -1 525 -0.251985 8 Br d 1 - 149 -0.203160 3 Br d 0 224 -0.203160 4 Br d 0 - 299 -0.203160 5 Br d 0 374 0.203160 6 Br d 0 - 449 0.203160 7 Br d 0 524 0.203160 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719632D+00 Symmetry=eu - MO Center= 9.4D-09, -8.4D-09, -4.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.282536 3 Br d 0 374 -0.282536 6 Br d 0 - 148 0.254876 3 Br d -1 150 0.255611 3 Br d 1 - 373 -0.254876 6 Br d -1 375 -0.255611 6 Br d 1 - 225 0.233755 4 Br d 1 525 -0.233755 8 Br d 1 - 224 -0.188989 4 Br d 0 524 0.188989 8 Br d 0 - - Vector 66 Occ=2.000000D+00 E=-2.719632D+00 Symmetry=eu - MO Center= -4.5D-08, 3.8D-08, -7.4D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.335729 5 Br d -1 448 -0.335729 7 Br d -1 - 299 -0.272235 5 Br d 0 449 0.272235 7 Br d 0 - 225 -0.267494 4 Br d 1 525 0.267494 8 Br d 1 - 224 0.217131 4 Br d 0 524 -0.217131 8 Br d 0 - 301 -0.136961 5 Br d 2 451 0.136961 7 Br d 2 - - Vector 67 Occ=2.000000D+00 E=-2.719629D+00 Symmetry=eg - MO Center= 2.7D-08, -3.2D-08, 7.5D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.332728 5 Br d -1 448 0.332728 7 Br d -1 - 225 -0.270778 4 Br d 1 299 -0.270282 5 Br d 0 - 449 -0.270282 7 Br d 0 525 -0.270778 8 Br d 1 - 224 0.220528 4 Br d 0 524 0.220528 8 Br d 0 - 301 -0.138232 5 Br d 2 451 -0.138232 7 Br d 2 - - Vector 68 Occ=2.000000D+00 E=-2.719629D+00 Symmetry=eg - MO Center= 5.0D-08, 4.2D-09, 3.1D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.283369 3 Br d 0 374 0.283369 6 Br d 0 - 150 0.256789 3 Br d 1 375 0.256789 6 Br d 1 - 148 0.254963 3 Br d -1 373 0.254963 6 Br d -1 - 225 0.229397 4 Br d 1 525 0.229397 8 Br d 1 - 224 -0.184773 4 Br d 0 524 -0.184773 8 Br d 0 - - Vector 69 Occ=2.000000D+00 E=-2.719515D+00 Symmetry=eu - MO Center= -5.7D-08, 2.0D-08, -7.1D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.378430 5 Br d -2 447 -0.378430 7 Br d -2 - 222 0.301177 4 Br d -2 522 -0.301177 8 Br d -2 - 301 0.219762 5 Br d 2 451 -0.219762 7 Br d 2 - 226 -0.176461 4 Br d 2 526 0.176461 8 Br d 2 - 300 0.162516 5 Br d 1 450 -0.162516 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.719515D+00 Symmetry=eu - MO Center= -2.9D-08, -4.2D-08, -5.3D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.454183 3 Br d 2 376 -0.454183 6 Br d 2 - 222 -0.264364 4 Br d -2 522 0.264364 8 Br d -2 - 226 0.149671 4 Br d 2 526 -0.149671 8 Br d 2 - 297 0.131859 5 Br d -2 447 -0.131859 7 Br d -2 - 150 0.123838 3 Br d 1 375 -0.123838 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.719512D+00 Symmetry=eg - MO Center= 4.7D-08, -3.4D-08, 6.9D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.379918 5 Br d -2 447 0.379918 7 Br d -2 - 222 0.294227 4 Br d -2 522 0.294227 8 Br d -2 - 301 0.222225 5 Br d 2 451 0.222225 7 Br d 2 - 226 -0.176171 4 Br d 2 526 -0.176171 8 Br d 2 - 300 0.164046 5 Br d 1 450 0.164046 7 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.719512D+00 Symmetry=eg - MO Center= 1.7D-08, 5.0D-08, 5.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.452079 3 Br d 2 376 0.452079 6 Br d 2 - 222 -0.271699 4 Br d -2 522 -0.271699 8 Br d -2 - 226 0.149903 4 Br d 2 526 0.149903 8 Br d 2 - 297 0.126697 5 Br d -2 447 0.126697 7 Br d -2 - 150 0.124684 3 Br d 1 375 0.124684 6 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.719496D+00 Symmetry=a2g - MO Center= 1.0D-08, 2.5D-09, -4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.327263 3 Br d 2 376 0.327263 6 Br d 2 - 222 0.283418 4 Br d -2 297 -0.283418 5 Br d -2 - 447 -0.283418 7 Br d -2 522 0.283418 8 Br d -2 - 226 -0.163631 4 Br d 2 301 -0.163631 5 Br d 2 - 451 -0.163631 7 Br d 2 526 -0.163631 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.719496D+00 Symmetry=a1u - MO Center= 1.1D-08, 2.8D-09, 4.6D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.327264 3 Br d 2 376 -0.327264 6 Br d 2 - 222 0.283419 4 Br d -2 297 -0.283419 5 Br d -2 - 447 0.283419 7 Br d -2 522 -0.283419 8 Br d -2 - 226 -0.163632 4 Br d 2 301 -0.163632 5 Br d 2 - 451 0.163632 7 Br d 2 526 0.163632 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708862D+00 Symmetry=eu - MO Center= -2.4D-09, -8.3D-10, -1.9D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.421733 5 Br d 1 450 -0.421733 7 Br d 1 - 223 0.335472 4 Br d -1 523 -0.335472 8 Br d -1 - 297 -0.142784 5 Br d -2 447 0.142784 7 Br d -2 - 298 0.115941 5 Br d -1 448 -0.115941 7 Br d -1 - 222 -0.110916 4 Br d -2 522 0.110916 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708862D+00 Symmetry=eu - MO Center= -1.3D-10, -1.7D-09, -1.3D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.322152 3 Br d -1 373 -0.322152 6 Br d -1 - 150 -0.319788 3 Br d 1 375 0.319788 6 Br d 1 - 223 0.294987 4 Br d -1 523 -0.294987 8 Br d -1 - 151 0.174018 3 Br d 2 376 -0.174018 6 Br d 2 - 300 -0.147308 5 Br d 1 450 0.147308 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708862D+00 Symmetry=a2g - MO Center= 3.9D-10, 2.0D-09, -4.5D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.316307 4 Br d -1 300 -0.316307 5 Br d 1 - 450 -0.316307 7 Br d 1 523 0.316307 8 Br d -1 - 148 -0.231553 3 Br d -1 150 0.231553 3 Br d 1 - 373 -0.231553 6 Br d -1 375 0.231553 6 Br d 1 - 151 -0.125592 3 Br d 2 376 -0.125592 6 Br d 2 - - Vector 78 Occ=2.000000D+00 E=-2.708862D+00 Symmetry=eg - MO Center= 1.5D-09, -9.5D-10, 1.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.418703 5 Br d 1 450 0.418703 7 Br d 1 - 223 0.302850 4 Br d -1 523 0.302850 8 Br d -1 - 297 -0.136485 5 Br d -2 447 -0.136485 7 Br d -2 - 298 0.122049 5 Br d -1 448 0.122049 7 Br d -1 - 225 0.107702 4 Br d 1 525 0.107702 8 Br d 1 - - Vector 79 Occ=2.000000D+00 E=-2.708862D+00 Symmetry=eg - MO Center= 2.7D-10, 1.4D-09, 1.7D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.315395 3 Br d -1 223 0.314317 4 Br d -1 - 373 0.315395 6 Br d -1 523 0.314317 8 Br d -1 - 150 -0.302227 3 Br d 1 375 -0.302227 6 Br d 1 - 151 0.167269 3 Br d 2 376 0.167269 6 Br d 2 - 222 -0.127703 4 Br d -2 522 -0.127703 8 Br d -2 - - Vector 80 Occ=2.000000D+00 E=-2.708858D+00 Symmetry=a1u - MO Center= -1.5D-09, 4.8D-11, 4.5D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.316285 4 Br d -1 300 -0.316285 5 Br d 1 - 450 0.316285 7 Br d 1 523 -0.316285 8 Br d -1 - 148 -0.231537 3 Br d -1 150 0.231537 3 Br d 1 - 373 0.231537 6 Br d -1 375 -0.231537 6 Br d 1 - 151 -0.125582 3 Br d 2 376 0.125582 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708856D+00 Symmetry=a2u - MO Center= -8.8D-08, -2.0D-08, -4.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263870 3 Br d 0 224 0.263870 4 Br d 0 - 299 0.263870 5 Br d 0 374 -0.263870 6 Br d 0 - 449 -0.263870 7 Br d 0 524 -0.263870 8 Br d 0 - 147 -0.199428 3 Br d -2 372 0.199428 6 Br d -2 - 226 0.172709 4 Br d 2 301 -0.172709 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708854D+00 Symmetry=eg - MO Center= 6.2D-08, 5.2D-08, -1.4D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 224 0.329464 4 Br d 0 524 0.329464 8 Br d 0 - 299 -0.298855 5 Br d 0 449 -0.298855 7 Br d 0 - 226 0.223847 4 Br d 2 526 0.223847 8 Br d 2 - 301 0.206685 5 Br d 2 451 0.206685 7 Br d 2 - 225 0.151944 4 Br d 1 525 0.151944 8 Br d 1 - - Vector 83 Occ=2.000000D+00 E=-2.708854D+00 Symmetry=eg - MO Center= 2.8D-08, -3.1D-08, -5.2D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.362760 3 Br d 0 374 0.362760 6 Br d 0 - 147 -0.273983 3 Br d -2 372 -0.273983 6 Br d -2 - 299 -0.207888 5 Br d 0 449 -0.207888 7 Br d 0 - 224 -0.154872 4 Br d 0 524 -0.154872 8 Br d 0 - 150 -0.119483 3 Br d 1 301 0.119864 5 Br d 2 - - Vector 84 Occ=2.000000D+00 E=-2.708853D+00 Symmetry=a1g - MO Center= -8.3D-09, -5.0D-09, 4.6D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263897 3 Br d 0 224 0.263897 4 Br d 0 - 299 0.263897 5 Br d 0 374 0.263897 6 Br d 0 - 449 0.263897 7 Br d 0 524 0.263897 8 Br d 0 - 147 -0.199354 3 Br d -2 372 -0.199354 6 Br d -2 - 226 0.172646 4 Br d 2 301 -0.172646 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708853D+00 Symmetry=eu - MO Center= 5.6D-09, 6.8D-09, 1.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.352455 5 Br d 0 449 -0.352455 7 Br d 0 - 224 -0.281115 4 Br d 0 524 0.281115 8 Br d 0 - 301 -0.232099 5 Br d 2 451 0.232099 7 Br d 2 - 226 -0.186975 4 Br d 2 526 0.186975 8 Br d 2 - 298 0.152566 5 Br d -1 448 -0.152566 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708853D+00 Symmetry=eu - MO Center= 3.3D-09, -1.9D-09, 6.3D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.365792 3 Br d 0 374 -0.365792 6 Br d 0 - 147 -0.276328 3 Br d -2 372 0.276328 6 Br d -2 - 224 -0.244679 4 Br d 0 524 0.244679 8 Br d 0 - 226 -0.156551 4 Br d 2 526 0.156551 8 Br d 2 - 299 -0.121113 5 Br d 0 449 0.121113 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.520472D-01 Symmetry=a1g - MO Center= -1.4D-14, 1.1D-15, 5.7D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228781 1 C s 63 0.228781 2 C s - 124 0.163900 3 Br s 199 0.163900 4 Br s - 274 0.163900 5 Br s 349 0.163900 6 Br s - 424 0.163900 7 Br s 499 0.163900 8 Br s - 5 0.139423 1 C s 62 0.139423 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.802311D-01 Symmetry=a2u - MO Center= -2.3D-14, -3.8D-14, 1.8D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.224706 3 Br s 199 0.224706 4 Br s - 274 0.224706 5 Br s 349 -0.224706 6 Br s - 424 -0.224706 7 Br s 499 -0.224706 8 Br s - 6 0.174321 1 C s 63 -0.174321 2 C s - 122 -0.149883 3 Br s 197 -0.149883 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.281673D-01 Symmetry=eu - MO Center= -1.0D-13, 1.2D-13, 2.1D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.364251 3 Br s 349 -0.364251 6 Br s - 199 -0.243648 4 Br s 499 0.243648 8 Br s - 122 -0.240851 3 Br s 347 0.240851 6 Br s - 121 -0.183820 3 Br s 346 0.183820 6 Br s - 123 0.170261 3 Br s 348 -0.170261 6 Br s - - Vector 90 Occ=2.000000D+00 E=-8.281673D-01 Symmetry=eu - MO Center= 4.4D-15, 6.3D-15, -1.7D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.350971 5 Br s 424 -0.350971 7 Br s - 199 -0.279930 4 Br s 499 0.279930 8 Br s - 272 -0.232070 5 Br s 422 0.232070 7 Br s - 197 0.185097 4 Br s 497 -0.185097 8 Br s - 271 -0.177118 5 Br s 421 0.177118 7 Br s - - Vector 91 Occ=2.000000D+00 E=-8.098994D-01 Symmetry=eg - MO Center= 8.7D-14, 4.7D-14, -6.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.385346 5 Br s 424 0.385346 7 Br s - 272 -0.255415 5 Br s 422 -0.255415 7 Br s - 124 -0.235008 3 Br s 349 -0.235008 6 Br s - 271 -0.194201 5 Br s 421 -0.194201 7 Br s - 273 0.182727 5 Br s 423 0.182727 7 Br s - - Vector 92 Occ=2.000000D+00 E=-8.098994D-01 Symmetry=eg - MO Center= 6.1D-15, -9.3D-14, -1.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.358161 4 Br s 499 0.358161 8 Br s - 124 -0.309278 3 Br s 349 -0.309278 6 Br s - 197 -0.237397 4 Br s 497 -0.237397 8 Br s - 122 0.204996 3 Br s 347 0.204996 6 Br s - 196 -0.180501 4 Br s 496 -0.180501 8 Br s - - Vector 93 Occ=2.000000D+00 E=-7.189237D-01 Symmetry=a1g - MO Center= 2.5D-14, -1.7D-14, -2.7D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.223144 1 C s 63 0.223144 2 C s - 124 -0.203142 3 Br s 199 -0.203142 4 Br s - 274 -0.203142 5 Br s 349 -0.203142 6 Br s - 424 -0.203142 7 Br s 499 -0.203142 8 Br s - 122 0.137275 3 Br s 197 0.137275 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.920712D-01 Symmetry=a2u - MO Center= 3.0D-15, -1.2D-14, -1.7D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.282399 1 C s 63 -0.282399 2 C s - 124 -0.163321 3 Br s 199 -0.163321 4 Br s - 274 -0.163321 5 Br s 349 0.163321 6 Br s - 424 0.163321 7 Br s 499 0.163321 8 Br s - 7 0.140345 1 C s 64 -0.140345 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.016244D-01 Symmetry=a1g - MO Center= 7.5D-15, -4.6D-15, 1.4D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.176411 1 C pz 70 -0.176411 2 C pz - 10 0.167891 1 C pz 67 -0.167891 2 C pz - 16 0.128299 1 C pz 73 -0.128299 2 C pz - 213 -0.101078 4 Br px 289 0.101078 5 Br py - 439 -0.101078 7 Br py 513 0.101078 8 Br px - - Vector 96 Occ=2.000000D+00 E=-4.979490D-01 Symmetry=eu - MO Center= -5.6D-15, -1.1D-15, -6.9D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.128130 5 Br py 439 0.128130 7 Br py - 274 -0.127072 5 Br s 292 0.126696 5 Br py - 424 0.127072 7 Br s 442 0.126696 7 Br py - 12 -0.122842 1 C py 69 -0.122842 2 C py - 9 -0.116344 1 C py 66 -0.116344 2 C py - - Vector 97 Occ=2.000000D+00 E=-4.979490D-01 Symmetry=eu - MO Center= 1.7D-16, -2.4D-15, -4.7D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.131880 3 Br s 349 -0.131880 6 Br s - 11 0.122842 1 C px 68 0.122842 2 C px - 8 0.116344 1 C px 65 0.116344 2 C px - 139 0.101595 3 Br py 364 0.101595 6 Br py - 142 0.100682 3 Br py 367 0.100682 6 Br py - - Vector 98 Occ=2.000000D+00 E=-4.348605D-01 Symmetry=eg - MO Center= -7.5D-15, -1.0D-14, -1.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 138 0.144624 3 Br px 363 -0.144624 6 Br px - 141 0.140900 3 Br px 366 -0.140900 6 Br px - 289 -0.138655 5 Br py 439 0.138655 7 Br py - 292 -0.127332 5 Br py 442 0.127332 7 Br py - 12 0.125550 1 C py 69 -0.125550 2 C py - - Vector 99 Occ=2.000000D+00 E=-4.348605D-01 Symmetry=eg - MO Center= 1.1D-15, -2.2D-15, 3.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 213 0.167169 4 Br px 513 -0.167169 8 Br px - 216 0.155507 4 Br px 516 -0.155507 8 Br px - 139 -0.130657 3 Br py 142 -0.131106 3 Br py - 364 0.130657 6 Br py 367 0.131106 6 Br py - 11 -0.125550 1 C px 68 0.125550 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.616100D-01 Symmetry=eg - MO Center= 2.6D-15, -1.7D-16, -2.4D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.174533 3 Br pz 368 -0.174533 6 Br pz - 140 0.151737 3 Br pz 365 -0.151737 6 Br pz - 217 0.149195 4 Br py 517 -0.149195 8 Br py - 291 -0.143649 5 Br px 441 0.143649 7 Br px - 214 0.131790 4 Br py 514 -0.131790 8 Br py - - Vector 101 Occ=2.000000D+00 E=-3.616100D-01 Symmetry=eg - MO Center= 9.5D-15, -6.3D-15, -7.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.153406 4 Br pz 518 -0.153406 8 Br pz - 293 -0.148895 5 Br pz 443 0.148895 7 Br pz - 141 0.133488 3 Br px 215 0.133369 4 Br pz - 366 -0.133488 6 Br px 515 -0.133369 8 Br pz - 142 0.130706 3 Br py 367 -0.130706 6 Br py - - Vector 102 Occ=2.000000D+00 E=-3.446777D-01 Symmetry=a1g - MO Center= -8.1D-14, 8.4D-14, -1.5D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173641 3 Br pz 218 0.173641 4 Br pz - 293 0.173641 5 Br pz 368 -0.173641 6 Br pz - 443 -0.173641 7 Br pz 518 -0.173641 8 Br pz - 140 0.159421 3 Br pz 215 0.159421 4 Br pz - 290 0.159421 5 Br pz 365 -0.159421 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.396198D-01 Symmetry=a2u - MO Center= 1.1D-14, 1.2D-15, 1.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184780 3 Br pz 218 0.184780 4 Br pz - 293 0.184780 5 Br pz 368 0.184780 6 Br pz - 443 0.184780 7 Br pz 518 0.184780 8 Br pz - 140 0.165976 3 Br pz 215 0.165976 4 Br pz - 290 0.165976 5 Br pz 365 0.165976 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.381498D-01 Symmetry=eu - MO Center= -7.5D-15, -6.2D-15, -1.0D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.223837 5 Br pz 443 0.223837 7 Br pz - 290 0.198166 5 Br pz 440 0.198166 7 Br pz - 218 -0.178627 4 Br pz 518 -0.178627 8 Br pz - 215 -0.158141 4 Br pz 515 -0.158141 8 Br pz - 292 0.118128 5 Br py 442 0.118128 7 Br py - - Vector 105 Occ=2.000000D+00 E=-3.381498D-01 Symmetry=eu - MO Center= 9.7D-14, -6.4D-14, 3.1D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.232363 3 Br pz 368 0.232363 6 Br pz - 140 0.205714 3 Br pz 365 0.205714 6 Br pz - 218 -0.155335 4 Br pz 518 -0.155335 8 Br pz - 215 -0.137520 4 Br pz 515 -0.137520 8 Br pz - 131 -0.104668 3 Br pz 356 -0.104668 6 Br pz - - Vector 106 Occ=2.000000D+00 E=-3.345574D-01 Symmetry=eu - MO Center= -2.3D-14, 1.1D-15, -1.7D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.219207 5 Br px 441 0.219207 7 Br px - 288 0.200862 5 Br px 438 0.200862 7 Br px - 217 -0.155890 4 Br py 517 -0.155890 8 Br py - 214 -0.142888 4 Br py 514 -0.142888 8 Br py - 216 0.117726 4 Br px 516 0.117726 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.345574D-01 Symmetry=eu - MO Center= 1.1D-14, 1.6D-14, 1.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.186942 3 Br py 367 0.186942 6 Br py - 217 0.182256 4 Br py 517 0.182256 8 Br py - 139 0.171217 3 Br py 364 0.171217 6 Br py - 214 0.166912 4 Br py 514 0.166912 8 Br py - 141 0.153185 3 Br px 366 0.153185 6 Br px - - Vector 108 Occ=2.000000D+00 E=-3.162691D-01 Symmetry=a1u - MO Center= -6.0D-15, -9.6D-15, -5.6D-17, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.197757 4 Br py 291 0.197757 5 Br px - 441 0.197757 7 Br px 517 0.197757 8 Br py - 214 0.174925 4 Br py 288 0.174925 5 Br px - 438 0.174925 7 Br px 514 0.174925 8 Br py - 141 -0.144768 3 Br px 142 -0.144768 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.983563D-01 Symmetry=eg - MO Center= -7.9D-16, -1.4D-15, 3.2D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.214988 5 Br pz 443 -0.214988 7 Br pz - 290 0.190845 5 Br pz 440 -0.190845 7 Br pz - 143 -0.158337 3 Br pz 368 0.158337 6 Br pz - 217 0.143607 4 Br py 517 -0.143607 8 Br py - 140 -0.140556 3 Br pz 365 0.140556 6 Br pz - - Vector 110 Occ=2.000000D+00 E=-2.983563D-01 Symmetry=eg - MO Center= 3.4D-15, -5.0D-16, 2.2D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.215540 4 Br pz 518 -0.215540 8 Br pz - 215 0.191334 4 Br pz 515 -0.191334 8 Br pz - 143 -0.156831 3 Br pz 368 0.156831 6 Br pz - 291 -0.143586 5 Br px 441 0.143586 7 Br px - 140 -0.139219 3 Br pz 141 -0.139730 3 Br px - - Vector 111 Occ=2.000000D+00 E=-2.947976D-01 Symmetry=a2g - MO Center= 9.0D-16, -1.2D-15, -1.1D-16, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.203876 4 Br py 291 0.203876 5 Br px - 441 -0.203876 7 Br px 517 -0.203876 8 Br py - 214 0.184801 4 Br py 288 0.184801 5 Br px - 438 -0.184801 7 Br px 514 -0.184801 8 Br py - 141 -0.149248 3 Br px 142 -0.149248 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.897323D-02 Symmetry=a1g - MO Center= -1.2D-15, -1.8D-15, -2.5D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.978696 1 C s 64 0.978696 2 C s - 125 -0.327401 3 Br s 200 -0.327401 4 Br s - 275 -0.327401 5 Br s 350 -0.327401 6 Br s - 425 -0.327401 7 Br s 500 -0.327401 8 Br s - 6 0.307768 1 C s 63 0.307768 2 C s - - Vector 113 Occ=0.000000D+00 E=-7.591391D-02 Symmetry=a2u - MO Center= -7.9D-16, -6.8D-15, -6.7D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.109128 1 C s 64 -1.109128 2 C s - 6 0.379984 1 C s 63 -0.379984 2 C s - 125 -0.321441 3 Br s 200 -0.321441 4 Br s - 275 -0.321441 5 Br s 350 0.321441 6 Br s - 425 0.321441 7 Br s 500 0.321441 8 Br s - - Vector 114 Occ=0.000000D+00 E=-6.170585D-02 Symmetry=eu - MO Center= -1.2D-15, 1.4D-15, -1.0D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.580178 5 Br s 425 -0.580178 7 Br s - 200 -0.462746 4 Br s 500 0.462746 8 Br s - 15 0.385357 1 C py 72 0.385357 2 C py - 292 0.325519 5 Br py 442 0.325519 7 Br py - 295 0.323293 5 Br py 445 0.323293 7 Br py - - Vector 115 Occ=0.000000D+00 E=-6.170585D-02 Symmetry=eu - MO Center= -1.8D-15, 6.1D-16, 1.3D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.602133 3 Br s 350 -0.602133 6 Br s - 200 -0.402765 4 Br s 500 0.402765 8 Br s - 14 0.385357 1 C px 71 0.385357 2 C px - 17 0.315050 1 C px 74 0.315050 2 C px - 15 -0.259577 1 C py 72 -0.259577 2 C py - - Vector 116 Occ=0.000000D+00 E= 3.898419D-04 Symmetry=eg - MO Center= -2.7D-13, -8.4D-14, 5.0D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.159652 3 Br s 350 1.159652 6 Br s - 17 0.857718 1 C px 74 -0.857718 2 C px - 18 -0.804054 1 C py 75 0.804054 2 C py - 200 -0.612258 4 Br s 500 -0.612258 8 Br s - 14 0.550201 1 C px 71 -0.550201 2 C px - - Vector 117 Occ=0.000000D+00 E= 3.898419D-04 Symmetry=eg - MO Center= -5.6D-16, -1.2D-15, -2.8D-16, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.023012 5 Br s 425 -1.023012 7 Br s - 200 0.985563 4 Br s 500 0.985563 8 Br s - 18 -0.857718 1 C py 75 0.857718 2 C py - 17 -0.804054 1 C px 74 0.804054 2 C px - 15 -0.550201 1 C py 72 0.550201 2 C py - - Vector 118 Occ=0.000000D+00 E= 7.847968D-02 Symmetry=a2u - MO Center= 4.2D-15, -1.1D-16, -4.1D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.695578 1 C s 64 -4.695578 2 C s - 19 -2.624464 1 C pz 76 -2.624464 2 C pz - 16 -2.610591 1 C pz 73 -2.610591 2 C pz - 125 0.690284 3 Br s 200 0.690284 4 Br s - 275 0.690284 5 Br s 350 -0.690284 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.608445D-02 Symmetry=a1g - MO Center= 5.6D-16, -6.7D-16, 1.3D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.076230 1 C pz 76 -2.076230 2 C pz - 7 1.195832 1 C s 64 1.195832 2 C s - 124 -0.504068 3 Br s 199 -0.504068 4 Br s - 274 -0.504068 5 Br s 349 -0.504068 6 Br s - 424 -0.504068 7 Br s 499 -0.504068 8 Br s - - Vector 120 Occ=0.000000D+00 E= 9.854808D-02 Symmetry=eu - MO Center= 1.8D-13, 1.1D-13, -2.4D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.941530 5 Br s 425 -2.941530 7 Br s - 200 -2.193631 4 Br s 500 2.193631 8 Br s - 18 1.457045 1 C py 75 1.457045 2 C py - 15 1.285305 1 C py 72 1.285305 2 C py - 295 1.208402 5 Br py 445 1.208402 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.854808D-02 Symmetry=eu - MO Center= -1.2D-14, 2.8D-14, 2.8D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.964787 3 Br s 350 -2.964787 6 Br s - 200 -2.130093 4 Br s 500 2.130093 8 Br s - 17 1.457045 1 C px 74 1.457045 2 C px - 14 1.285305 1 C px 71 1.285305 2 C px - 144 0.930287 3 Br px 369 0.930287 6 Br px - - Vector 122 Occ=0.000000D+00 E= 1.023578D-01 Symmetry=a2u - MO Center= -4.6D-14, 2.1D-14, 8.8D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.353148 1 C pz 76 1.353148 2 C pz - 16 1.328570 1 C pz 73 1.328570 2 C pz - 7 -1.072700 1 C s 64 1.072700 2 C s - 125 -0.881283 3 Br s 200 -0.881283 4 Br s - 275 -0.881283 5 Br s 350 0.881283 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.328638D-01 Symmetry=eg - MO Center= 1.8D-14, -2.0D-14, -2.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.383918 1 C px 74 -2.383918 2 C px - 125 1.769174 3 Br s 350 1.769174 6 Br s - 200 -1.663785 4 Br s 500 -1.663785 8 Br s - 219 0.934181 4 Br px 519 -0.934181 8 Br px - 145 -0.818244 3 Br py 370 0.818244 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.328638D-01 Symmetry=eg - MO Center= -2.3D-13, -5.0D-13, 8.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.383918 1 C py 75 -2.383918 2 C py - 275 1.982020 5 Br s 425 1.982020 7 Br s - 295 1.151340 5 Br py 445 -1.151340 7 Br py - 200 -1.082280 4 Br s 500 -1.082280 8 Br s - 125 -0.899740 3 Br s 350 -0.899740 6 Br s - - Vector 125 Occ=0.000000D+00 E= 1.468069D-01 Symmetry=eg - MO Center= 4.2D-13, 1.7D-13, -7.1D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.227463 1 C py 75 -4.227463 2 C py - 275 1.552723 5 Br s 425 1.552723 7 Br s - 17 0.946616 1 C px 74 -0.946616 2 C px - 220 -0.843669 4 Br py 520 0.843669 8 Br py - 125 -0.832215 3 Br s 350 -0.832215 6 Br s - - Vector 126 Occ=0.000000D+00 E= 1.468069D-01 Symmetry=eg - MO Center= -8.0D-13, 1.4D-13, 9.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.227463 1 C px 74 -4.227463 2 C px - 200 -1.376945 4 Br s 500 -1.376945 8 Br s - 125 1.312450 3 Br s 350 1.312450 6 Br s - 294 -0.972536 5 Br px 444 0.972536 7 Br px - 18 -0.946616 1 C py 75 0.946616 2 C py - - Vector 127 Occ=0.000000D+00 E= 1.566814D-01 Symmetry=a1g - MO Center= -5.6D-17, 2.8D-16, -2.3D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.536192 1 C pz 76 -1.536192 2 C pz - 146 -0.793473 3 Br pz 221 -0.793473 4 Br pz - 296 -0.793473 5 Br pz 371 0.793473 6 Br pz - 446 0.793473 7 Br pz 521 0.793473 8 Br pz - 7 -0.689749 1 C s 64 -0.689749 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.705633D-01 Symmetry=eu - MO Center= 1.6D-12, 1.9D-12, -1.8D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.478376 1 C py 75 2.478376 2 C py - 275 2.118813 5 Br s 425 -2.118813 7 Br s - 200 -1.692433 4 Br s 500 1.692433 8 Br s - 17 1.673802 1 C px 74 1.673802 2 C px - 296 -0.793469 5 Br pz 446 -0.793469 7 Br pz - - Vector 129 Occ=0.000000D+00 E= 1.705633D-01 Symmetry=eu - MO Center= -1.1D-13, 7.7D-14, -2.0D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.478376 1 C px 74 2.478376 2 C px - 125 2.200424 3 Br s 350 -2.200424 6 Br s - 18 -1.673802 1 C py 75 -1.673802 2 C py - 200 -1.469467 4 Br s 500 1.469467 8 Br s - 294 -0.961651 5 Br px 444 -0.961651 7 Br px - - Vector 130 Occ=0.000000D+00 E= 1.812067D-01 Symmetry=a1g - MO Center= -1.5D-12, -1.4D-12, 1.2D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.464071 1 C s 64 2.464071 2 C s - 125 -0.889632 3 Br s 200 -0.889632 4 Br s - 275 -0.889632 5 Br s 350 -0.889632 6 Br s - 425 -0.889632 7 Br s 500 -0.889632 8 Br s - 219 0.639378 4 Br px 295 -0.639378 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.865295D-01 Symmetry=a2u - MO Center= 9.6D-14, -1.9D-13, -1.1D-11, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.749666 1 C s 64 -9.749666 2 C s - 16 -5.910716 1 C pz 73 -5.910716 2 C pz - 32 1.818594 1 C d 0 89 -1.818594 2 C d 0 - 19 -1.216990 1 C pz 76 -1.216990 2 C pz - 6 0.717020 1 C s 63 -0.717020 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.913212D-01 Symmetry=eu - MO Center= -2.9D-13, -3.0D-14, -7.8D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 0.688868 5 Br px 444 0.688868 7 Br px - 146 -0.617840 3 Br pz 371 -0.617840 6 Br pz - 220 -0.599157 4 Br py 520 -0.599157 8 Br py - 143 0.573285 3 Br pz 368 0.573285 6 Br pz - 17 -0.549979 1 C px 74 -0.549979 2 C px - - Vector 133 Occ=0.000000D+00 E= 1.913212D-01 Symmetry=eu - MO Center= 8.5D-14, -1.3D-13, -2.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.595311 5 Br pz 446 0.595311 7 Br pz - 144 -0.557913 3 Br px 369 -0.557913 6 Br px - 18 0.549979 1 C py 75 0.549979 2 C py - 293 -0.552381 5 Br pz 443 -0.552381 7 Br pz - 295 0.501328 5 Br py 445 0.501328 7 Br py - - Vector 134 Occ=0.000000D+00 E= 1.994397D-01 Symmetry=eg - MO Center= 7.8D-14, 9.1D-13, -2.0D-12, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.391057 1 C py 75 -2.391057 2 C py - 15 -0.755920 1 C py 72 0.755920 2 C py - 17 0.737235 1 C px 74 -0.737235 2 C px - 217 -0.424545 4 Br py 517 0.424545 8 Br py - 275 0.419432 5 Br s 425 0.419432 7 Br s - - Vector 135 Occ=0.000000D+00 E= 1.994397D-01 Symmetry=eg - MO Center= -1.6D-12, 7.9D-13, -1.1D-12, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.391057 1 C px 74 -2.391057 2 C px - 14 -0.755920 1 C px 71 0.755920 2 C px - 18 -0.737235 1 C py 75 0.737235 2 C py - 291 -0.509969 5 Br px 441 0.509969 7 Br px - 125 0.371061 3 Br s 350 0.371061 6 Br s - - Vector 136 Occ=0.000000D+00 E= 2.007324D-01 Symmetry=a1u - MO Center= 8.7D-14, 5.2D-14, -5.6D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.781830 4 Br py 294 0.781830 5 Br px - 444 0.781830 7 Br px 520 0.781830 8 Br py - 144 -0.572339 3 Br px 145 -0.572339 3 Br py - 369 -0.572339 6 Br px 370 -0.572339 6 Br py - 217 -0.494456 4 Br py 291 -0.494456 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.052919D-01 Symmetry=a2u - MO Center= 1.1D-12, -2.4D-12, -4.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.446840 1 C s 64 -2.446840 2 C s - 125 -1.814256 3 Br s 200 -1.814256 4 Br s - 275 -1.814256 5 Br s 350 1.814256 6 Br s - 425 1.814256 7 Br s 500 1.814256 8 Br s - 16 1.777032 1 C pz 73 1.777032 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.075011D-01 Symmetry=eu - MO Center= -2.0D-13, 1.4D-12, 1.5D-12, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.188988 5 Br s 425 -2.188988 7 Br s - 200 -1.816679 4 Br s 500 1.816679 8 Br s - 15 1.086361 1 C py 72 1.086361 2 C py - 18 0.804277 1 C py 75 0.804277 2 C py - 14 0.785084 1 C px 71 0.785084 2 C px - - Vector 139 Occ=0.000000D+00 E= 2.075011D-01 Symmetry=eu - MO Center= 7.8D-13, -5.3D-13, 9.0D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.312673 3 Br s 350 -2.312673 6 Br s - 200 -1.478765 4 Br s 500 1.478765 8 Br s - 14 1.086361 1 C px 71 1.086361 2 C px - 275 -0.833908 5 Br s 425 0.833908 7 Br s - 17 0.804277 1 C px 74 0.804277 2 C px - - Vector 140 Occ=0.000000D+00 E= 2.324490D-01 Symmetry=eg - MO Center= -1.1D-12, 4.1D-13, -4.0D-12, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.882403 4 Br s 500 2.882403 8 Br s - 14 -2.002222 1 C px 71 2.002222 2 C px - 125 -1.660820 3 Br s 350 -1.660820 6 Br s - 17 -1.535584 1 C px 74 1.535584 2 C px - 275 -1.221583 5 Br s 425 -1.221583 7 Br s - - Vector 141 Occ=0.000000D+00 E= 2.324490D-01 Symmetry=eg - MO Center= 1.1D-13, -2.6D-13, -1.3D-12, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.623031 5 Br s 425 2.623031 7 Br s - 125 -2.369437 3 Br s 350 -2.369437 6 Br s - 15 2.002222 1 C py 72 -2.002222 2 C py - 18 1.535584 1 C py 75 -1.535584 2 C py - 292 1.032476 5 Br py 442 -1.032476 7 Br py - - Vector 142 Occ=0.000000D+00 E= 2.329675D-01 Symmetry=a1g - MO Center= -1.3D-12, -6.6D-13, -4.4D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.163142 1 C s 64 6.163142 2 C s - 125 -2.546556 3 Br s 200 -2.546556 4 Br s - 275 -2.546556 5 Br s 350 -2.546556 6 Br s - 425 -2.546556 7 Br s 500 -2.546556 8 Br s - 19 1.930010 1 C pz 76 -1.930010 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.366781D-01 Symmetry=eg - MO Center= 1.7D-13, 5.9D-14, 9.2D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.493105 4 Br s 500 -1.493105 8 Br s - 125 1.426613 3 Br s 350 1.426613 6 Br s - 14 1.008965 1 C px 71 -1.008965 2 C px - 219 0.963742 4 Br px 519 -0.963742 8 Br px - 17 0.924780 1 C px 74 -0.924780 2 C px - - Vector 144 Occ=0.000000D+00 E= 2.366781D-01 Symmetry=eg - MO Center= 1.2D-14, -1.6D-13, 1.0D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.685700 5 Br s 425 1.685700 7 Br s - 295 1.023501 5 Br py 445 -1.023501 7 Br py - 15 1.008965 1 C py 72 -1.008965 2 C py - 18 0.924780 1 C py 75 -0.924780 2 C py - 125 -0.900434 3 Br s 350 -0.900434 6 Br s - - Vector 145 Occ=0.000000D+00 E= 2.383854D-01 Symmetry=a2g - MO Center= -5.7D-13, 5.3D-13, -7.9D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.031298 4 Br py 294 1.031298 5 Br px - 444 -1.031298 7 Br px 520 -1.031298 8 Br py - 144 -0.754963 3 Br px 145 -0.754963 3 Br py - 369 0.754963 6 Br px 370 0.754963 6 Br py - 217 -0.508597 4 Br py 291 -0.508597 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.418428D-01 Symmetry=eu - MO Center= -2.2D-13, -1.6D-12, 2.5D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.716007 1 C px 71 0.716007 2 C px - 125 0.562659 3 Br s 350 -0.562659 6 Br s - 15 -0.481950 1 C py 72 -0.481950 2 C py - 200 -0.376534 4 Br s 500 0.376534 8 Br s - 312 -0.341538 5 Br d -2 462 0.341538 7 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.418428D-01 Symmetry=eu - MO Center= 1.7D-14, 4.1D-13, 1.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.716007 1 C py 72 0.716007 2 C py - 275 0.542243 5 Br s 425 -0.542243 7 Br s - 14 0.481950 1 C px 71 0.481950 2 C px - 200 -0.432311 4 Br s 500 0.432311 8 Br s - 166 -0.364336 3 Br d 2 391 0.364336 6 Br d 2 - - Vector 148 Occ=0.000000D+00 E= 2.716562D-01 Symmetry=a2u - MO Center= 8.0D-13, 1.2D-13, -3.2D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.713031 1 C s 64 -5.713031 2 C s - 19 -4.537169 1 C pz 76 -4.537169 2 C pz - 146 1.028356 3 Br pz 221 1.028356 4 Br pz - 296 1.028356 5 Br pz 371 1.028356 6 Br pz - 446 1.028356 7 Br pz 521 1.028356 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.906086D-01 Symmetry=a1u - MO Center= -2.7D-13, -3.9D-14, -2.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.367321 4 Br d -1 315 -0.367321 5 Br d 1 - 465 0.367321 7 Br d 1 538 -0.367321 8 Br d -1 - 163 -0.268898 3 Br d -1 165 0.268898 3 Br d 1 - 388 0.268898 6 Br d -1 390 -0.268898 6 Br d 1 - 240 0.098423 4 Br d 1 313 -0.098423 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.287712D-01 Symmetry=a1g - MO Center= -3.3D-13, -1.2D-13, -1.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.196033 1 C s 64 1.196033 2 C s - 19 0.531870 1 C pz 76 -0.531870 2 C pz - 125 -0.461249 3 Br s 200 -0.461249 4 Br s - 275 -0.461249 5 Br s 350 -0.461249 6 Br s - 425 -0.461249 7 Br s 500 -0.461249 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.596110D-01 Symmetry=eg - MO Center= -2.7D-12, -2.2D-12, -5.3D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.310734 1 C px 74 -3.310734 2 C px - 200 -1.817184 4 Br s 500 -1.817184 8 Br s - 125 1.214713 3 Br s 350 1.214713 6 Br s - 275 0.602471 5 Br s 425 0.602471 7 Br s - 216 0.509783 4 Br px 516 -0.509783 8 Br px - - Vector 152 Occ=0.000000D+00 E= 3.596110D-01 Symmetry=eg - MO Center= 1.4D-13, 6.2D-15, 1.3D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.310734 1 C py 75 -3.310734 2 C py - 275 1.750467 5 Br s 425 1.750467 7 Br s - 125 -1.396988 3 Br s 350 -1.396988 6 Br s - 220 -0.530259 4 Br py 520 0.530259 8 Br py - 292 0.490451 5 Br py 442 -0.490451 7 Br py - - Vector 153 Occ=0.000000D+00 E= 3.719690D-01 Symmetry=eu - MO Center= 1.0D-12, 2.8D-12, 3.8D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.503391 3 Br s 350 -0.503391 6 Br s - 162 -0.469794 3 Br d -2 387 0.469794 6 Br d -2 - 200 -0.370698 4 Br s 500 0.370698 8 Br s - 14 0.362346 1 C px 71 0.362346 2 C px - 241 -0.304499 4 Br d 2 541 0.304499 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.719690D-01 Symmetry=eu - MO Center= 1.7D-12, -3.9D-13, 1.4D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.504655 5 Br s 425 -0.504655 7 Br s - 316 -0.406108 5 Br d 2 466 0.406108 7 Br d 2 - 200 -0.367243 4 Br s 500 0.367243 8 Br s - 15 0.362346 1 C py 72 0.362346 2 C py - 241 -0.291879 4 Br d 2 541 0.291879 8 Br d 2 - - Vector 155 Occ=0.000000D+00 E= 4.407609D-01 Symmetry=a2g - MO Center= -1.1D-12, -3.5D-13, 3.6D-15, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.361272 4 Br d -1 315 -0.361272 5 Br d 1 - 465 -0.361272 7 Br d 1 538 0.361272 8 Br d -1 - 163 -0.264470 3 Br d -1 165 0.264470 3 Br d 1 - 388 -0.264470 6 Br d -1 390 0.264470 6 Br d 1 - 166 -0.182503 3 Br d 2 391 -0.182503 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.533609D-01 Symmetry=eg - MO Center= 1.4D-13, 6.6D-15, -2.3D-15, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.641937 4 Br s 500 2.641937 8 Br s - 125 -1.984396 3 Br s 350 -1.984396 6 Br s - 14 -1.291744 1 C px 71 1.291744 2 C px - 199 -1.278710 4 Br s 499 -1.278710 8 Br s - 124 0.960457 3 Br s 349 0.960457 6 Br s - - Vector 157 Occ=0.000000D+00 E= 4.533609D-01 Symmetry=eg - MO Center= -3.9D-13, -2.6D-12, 2.5D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.671014 5 Br s 425 2.671014 7 Br s - 125 -1.904955 3 Br s 350 -1.904955 6 Br s - 15 1.291744 1 C py 72 -1.291744 2 C py - 274 -1.292784 5 Br s 424 -1.292784 7 Br s - 124 0.922007 3 Br s 349 0.922007 6 Br s - - Vector 158 Occ=0.000000D+00 E= 4.604200D-01 Symmetry=eu - MO Center= -4.1D-13, 7.5D-13, 3.0D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 4.233182 4 Br s 500 -4.233182 8 Br s - 125 -3.542246 3 Br s 350 3.542246 6 Br s - 14 -2.662133 1 C px 71 -2.662133 2 C px - 216 -1.489380 4 Br px 516 -1.489380 8 Br px - 199 -1.452129 4 Br s 499 1.452129 8 Br s - - Vector 159 Occ=0.000000D+00 E= 4.604200D-01 Symmetry=eu - MO Center= 2.3D-13, 9.5D-14, -2.8D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.489146 5 Br s 425 -4.489146 7 Br s - 125 -2.842941 3 Br s 350 2.842941 6 Br s - 15 2.662133 1 C py 72 2.662133 2 C py - 200 -1.646205 4 Br s 500 1.646205 8 Br s - 292 1.600645 5 Br py 442 1.600645 7 Br py - - Vector 160 Occ=0.000000D+00 E= 4.735636D-01 Symmetry=a2u - MO Center= 2.0D-13, 6.4D-13, 4.4D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.766469 1 C s 64 -10.766469 2 C s - 125 -3.425346 3 Br s 200 -3.425346 4 Br s - 275 -3.425346 5 Br s 350 3.425346 6 Br s - 425 3.425346 7 Br s 500 3.425346 8 Br s - 124 1.252904 3 Br s 199 1.252904 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.837075D-01 Symmetry=eu - MO Center= -4.2D-13, -6.6D-13, 2.7D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.745102 5 Br s 425 -1.745102 7 Br s - 200 -1.423829 4 Br s 500 1.423829 8 Br s - 18 0.877081 1 C py 75 0.877081 2 C py - 292 0.862789 5 Br py 442 0.862789 7 Br py - 216 0.737853 4 Br px 516 0.737853 8 Br px - - Vector 162 Occ=0.000000D+00 E= 4.837075D-01 Symmetry=eu - MO Center= 7.6D-13, 7.8D-13, 1.6D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.829584 3 Br s 350 -1.829584 6 Br s - 200 -1.193022 4 Br s 500 1.193022 8 Br s - 17 0.877081 1 C px 74 0.877081 2 C px - 146 -0.747261 3 Br pz 371 -0.747261 6 Br pz - 142 -0.681768 3 Br py 367 -0.681768 6 Br py - - Vector 163 Occ=0.000000D+00 E= 5.062657D-01 Symmetry=a1g - MO Center= 4.0D-13, 2.0D-13, -8.0D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.358483 1 C s 64 5.358483 2 C s - 19 4.081884 1 C pz 76 -4.081884 2 C pz - 125 -2.038549 3 Br s 200 -2.038549 4 Br s - 275 -2.038549 5 Br s 350 -2.038549 6 Br s - 425 -2.038549 7 Br s 500 -2.038549 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.307739D-01 Symmetry=eg - MO Center= 7.4D-11, 1.3D-10, -1.1D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.392345 1 C px 74 -5.392345 2 C px - 18 -3.201882 1 C py 75 3.201882 2 C py - 125 2.420152 3 Br s 350 2.420152 6 Br s - 200 -1.744274 4 Br s 500 -1.744274 8 Br s - 294 -1.045067 5 Br px 444 1.045067 7 Br px - - Vector 165 Occ=0.000000D+00 E= 5.307739D-01 Symmetry=eg - MO Center= 4.5D-14, 1.3D-13, 1.1D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.392345 1 C py 75 -5.392345 2 C py - 17 3.201882 1 C px 74 -3.201882 2 C px - 275 2.404332 5 Br s 425 2.404332 7 Br s - 200 -1.787494 4 Br s 500 -1.787494 8 Br s - 145 -0.826496 3 Br py 370 0.826496 6 Br py - - Vector 166 Occ=0.000000D+00 E= 5.329895D-01 Symmetry=a1u - MO Center= -7.5D-11, -1.3D-10, -3.0D-12, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.533990 4 Br py 294 0.533990 5 Br px - 444 0.533990 7 Br px 520 0.533990 8 Br py - 166 -0.452978 3 Br d 2 391 0.452978 6 Br d 2 - 144 -0.390908 3 Br px 145 -0.390908 3 Br py - 237 -0.392290 4 Br d -2 312 0.392290 5 Br d -2 - - Vector 167 Occ=0.000000D+00 E= 5.339448D-01 Symmetry=a1g - MO Center= 1.1D-13, 1.6D-13, 3.2D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 3.531247 1 C pz 76 -3.531247 2 C pz - 7 -2.990695 1 C s 64 -2.990695 2 C s - 6 1.616244 1 C s 63 1.616244 2 C s - 16 -1.351195 1 C pz 73 1.351195 2 C pz - 125 0.730699 3 Br s 200 0.730699 4 Br s - - Vector 168 Occ=0.000000D+00 E= 5.400984D-01 Symmetry=eg - MO Center= -6.1D-14, -1.8D-12, 4.2D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 7.201568 1 C py 75 -7.201568 2 C py - 17 3.696974 1 C px 74 -3.696974 2 C px - 275 3.654825 5 Br s 425 3.654825 7 Br s - 200 -2.510243 4 Br s 500 -2.510243 8 Br s - 125 -1.144581 3 Br s 350 -1.144581 6 Br s - - Vector 169 Occ=0.000000D+00 E= 5.400984D-01 Symmetry=eg - MO Center= -6.0D-14, 1.8D-13, -3.8D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 7.201568 1 C px 74 -7.201568 2 C px - 18 -3.696974 1 C py 75 3.696974 2 C py - 125 3.559404 3 Br s 350 3.559404 6 Br s - 200 -2.770938 4 Br s 500 -2.770938 8 Br s - 146 0.825218 3 Br pz 371 -0.825218 6 Br pz - - Vector 170 Occ=0.000000D+00 E= 5.525038D-01 Symmetry=a2g - MO Center= -4.6D-12, 2.6D-12, 3.3D-12, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.818862 4 Br py 294 0.818862 5 Br px - 444 -0.818862 7 Br px 520 -0.818862 8 Br py - 144 -0.599448 3 Br px 145 -0.599448 3 Br py - 369 0.599448 6 Br px 370 0.599448 6 Br py - 166 -0.441317 3 Br d 2 391 -0.441317 6 Br d 2 - - Vector 171 Occ=0.000000D+00 E= 5.565700D-01 Symmetry=eu - MO Center= -1.4D-11, -2.8D-11, 1.4D-11, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.536466 5 Br s 425 -9.536466 7 Br s - 200 -7.525496 4 Br s 500 7.525496 8 Br s - 18 4.167170 1 C py 75 4.167170 2 C py - 15 4.095267 1 C py 72 4.095267 2 C py - 292 3.383405 5 Br py 442 3.383405 7 Br py - - Vector 172 Occ=0.000000D+00 E= 5.565700D-01 Symmetry=eu - MO Center= 7.1D-13, 6.3D-13, 9.6D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.850728 3 Br s 350 -9.850728 6 Br s - 200 -6.666916 4 Br s 500 6.666916 8 Br s - 17 4.167170 1 C px 74 4.167170 2 C px - 14 4.095267 1 C px 71 4.095267 2 C px - 275 -3.183813 5 Br s 425 3.183813 7 Br s - - Vector 173 Occ=0.000000D+00 E= 5.655564D-01 Symmetry=a2u - MO Center= -3.0D-13, 2.0D-12, -1.0D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 15.827900 1 C s 64 -15.827900 2 C s - 19 -8.000163 1 C pz 76 -8.000163 2 C pz - 16 -6.762679 1 C pz 73 -6.762679 2 C pz - 125 2.381617 3 Br s 200 2.381617 4 Br s - 275 2.381617 5 Br s 350 -2.381617 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.003099D-01 Symmetry=eg - MO Center= -2.1D-11, -9.6D-12, -5.0D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.051226 4 Br s 500 6.051226 8 Br s - 275 -4.662936 5 Br s 425 -4.662936 7 Br s - 14 -3.242872 1 C px 71 3.242872 2 C px - 17 -2.939362 1 C px 74 2.939362 2 C px - 199 -2.137856 4 Br s 499 -2.137856 8 Br s - - Vector 175 Occ=0.000000D+00 E= 6.003099D-01 Symmetry=eg - MO Center= 1.6D-14, 2.8D-11, -9.9D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.185824 3 Br s 350 6.185824 6 Br s - 275 -4.295207 5 Br s 425 -4.295207 7 Br s - 15 -3.242872 1 C py 72 3.242872 2 C py - 18 -2.939362 1 C py 75 2.939362 2 C py - 124 -2.185409 3 Br s 349 -2.185409 6 Br s - - Vector 176 Occ=0.000000D+00 E= 6.124327D-01 Symmetry=a2u - MO Center= 2.6D-11, -4.8D-12, 2.0D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.583055 1 C pz 73 4.583055 2 C pz - 7 3.504213 1 C s 64 -3.504213 2 C s - 125 -2.960119 3 Br s 200 -2.960119 4 Br s - 275 -2.960119 5 Br s 350 2.960119 6 Br s - 425 2.960119 7 Br s 500 2.960119 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.208001D-01 Symmetry=eu - MO Center= 1.1D-12, -9.7D-13, -3.8D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.619400 1 C py 75 4.619400 2 C py - 275 4.010407 5 Br s 425 -4.010407 7 Br s - 200 -3.251724 4 Br s 500 3.251724 8 Br s - 17 3.203798 1 C px 74 3.203798 2 C px - 15 -1.219087 1 C py 72 -1.219087 2 C py - - Vector 178 Occ=0.000000D+00 E= 6.208001D-01 Symmetry=eu - MO Center= 8.9D-13, 3.6D-13, 1.2D-12, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.619400 1 C px 74 4.619400 2 C px - 125 4.192793 3 Br s 350 -4.192793 6 Br s - 18 -3.203798 1 C py 75 -3.203798 2 C py - 200 -2.753435 4 Br s 500 2.753435 8 Br s - 275 -1.439358 5 Br s 425 1.439358 7 Br s - - Vector 179 Occ=0.000000D+00 E= 6.252296D-01 Symmetry=a1g - MO Center= 7.8D-12, 1.1D-11, 3.9D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.162587 1 C s 64 10.162587 2 C s - 125 -4.022384 3 Br s 200 -4.022384 4 Br s - 275 -4.022384 5 Br s 350 -4.022384 6 Br s - 425 -4.022384 7 Br s 500 -4.022384 8 Br s - 16 2.114762 1 C pz 73 -2.114762 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.419223D-01 Symmetry=a2u - MO Center= 5.5D-12, -3.5D-12, 4.1D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.333710 1 C s 64 -17.333710 2 C s - 16 -5.349447 1 C pz 73 -5.349447 2 C pz - 125 -2.400855 3 Br s 200 -2.400855 4 Br s - 275 -2.400855 5 Br s 350 2.400855 6 Br s - 425 2.400855 7 Br s 500 2.400855 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.123640D-01 Symmetry=eu - MO Center= 1.1D-12, 3.0D-12, 7.8D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.709781 1 C px 74 0.709781 2 C px - 33 0.539106 1 C d 1 90 -0.539106 2 C d 1 - 200 -0.452720 4 Br s 500 0.452720 8 Br s - 199 0.443096 4 Br s 499 -0.443096 8 Br s - 239 -0.404155 4 Br d 0 539 0.404155 8 Br d 0 - - Vector 182 Occ=0.000000D+00 E= 7.123640D-01 Symmetry=eu - MO Center= -8.7D-13, 7.0D-13, 6.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.709781 1 C py 75 0.709781 2 C py - 31 -0.539106 1 C d -1 88 0.539106 2 C d -1 - 275 0.474849 5 Br s 425 -0.474849 7 Br s - 274 -0.464755 5 Br s 424 0.464755 7 Br s - 314 0.423911 5 Br d 0 464 -0.423911 7 Br d 0 - - Vector 183 Occ=0.000000D+00 E= 7.182143D-01 Symmetry=eg - MO Center= 2.0D-12, -1.9D-12, -1.8D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.618457 3 Br s 350 3.618457 6 Br s - 275 -2.172889 5 Br s 425 -2.172889 7 Br s - 15 -1.467603 1 C py 72 1.467603 2 C py - 200 -1.445568 4 Br s 500 -1.445568 8 Br s - 31 -1.407492 1 C d -1 88 -1.407492 2 C d -1 - - Vector 184 Occ=0.000000D+00 E= 7.182143D-01 Symmetry=eg - MO Center= -3.7D-12, -2.3D-12, -8.6D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.343635 4 Br s 500 3.343635 8 Br s - 275 -2.923716 5 Br s 425 -2.923716 7 Br s - 216 -1.566593 4 Br px 516 1.566593 8 Br px - 14 -1.467603 1 C px 71 1.467603 2 C px - 33 1.407492 1 C d 1 90 1.407492 2 C d 1 - - Vector 185 Occ=0.000000D+00 E= 7.377263D-01 Symmetry=a2u - MO Center= 1.1D-12, 8.4D-13, -3.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.898479 1 C s 64 -4.898479 2 C s - 16 -3.732883 1 C pz 73 -3.732883 2 C pz - 32 2.249678 1 C d 0 89 -2.249678 2 C d 0 - 6 1.931634 1 C s 63 -1.931634 2 C s - 19 -0.773466 1 C pz 76 -0.773466 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.453713D-01 Symmetry=a1g - MO Center= 7.8D-13, 5.1D-13, 7.3D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.445093 1 C s 64 4.445093 2 C s - 125 -1.796530 3 Br s 200 -1.796530 4 Br s - 275 -1.796530 5 Br s 350 -1.796530 6 Br s - 425 -1.796530 7 Br s 500 -1.796530 8 Br s - 32 -1.416478 1 C d 0 89 -1.416478 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.882180D-01 Symmetry=eu - MO Center= 8.8D-13, 2.9D-13, -1.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.034574 4 Br s 500 -2.034574 8 Br s - 275 -1.907981 5 Br s 425 1.907981 7 Br s - 14 -1.628546 1 C px 71 -1.628546 2 C px - 15 -1.456947 1 C py 72 -1.456947 2 C py - 216 -1.043767 4 Br px 516 -1.043767 8 Br px - - Vector 188 Occ=0.000000D+00 E= 7.882180D-01 Symmetry=eu - MO Center= 2.5D-13, 1.4D-12, -1.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.276235 3 Br s 350 -2.276235 6 Br s - 15 -1.628546 1 C py 72 -1.628546 2 C py - 14 1.456947 1 C px 71 1.456947 2 C px - 275 -1.247750 5 Br s 425 1.247750 7 Br s - 200 -1.028485 4 Br s 500 1.028485 8 Br s - - Vector 189 Occ=0.000000D+00 E= 8.226104D-01 Symmetry=eg - MO Center= -2.3D-13, -4.2D-13, 1.3D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.158241 3 Br s 350 3.158241 6 Br s - 14 2.169451 1 C px 17 2.160022 1 C px - 71 -2.169451 2 C px 74 -2.160022 2 C px - 200 -1.992112 4 Br s 500 -1.992112 8 Br s - 15 -1.600243 1 C py 18 -1.593288 1 C py - - Vector 190 Occ=0.000000D+00 E= 8.226104D-01 Symmetry=eg - MO Center= -2.6D-13, 2.6D-13, 9.9D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.973557 5 Br s 425 2.973557 7 Br s - 200 -2.496676 4 Br s 500 -2.496676 8 Br s - 15 2.169451 1 C py 18 2.160022 1 C py - 72 -2.169451 2 C py 75 -2.160022 2 C py - 14 1.600243 1 C px 17 1.593288 1 C px - - Vector 191 Occ=0.000000D+00 E= 8.717533D-01 Symmetry=a2u - MO Center= 5.0D-13, 1.3D-13, -5.4D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.816599 1 C pz 73 10.816599 2 C pz - 7 -9.205978 1 C s 64 9.205978 2 C s - 32 -3.341943 1 C d 0 89 3.341943 2 C d 0 - 6 -2.853727 1 C s 63 2.853727 2 C s - 19 2.379914 1 C pz 76 2.379914 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.836252D-01 Symmetry=a1g - MO Center= 2.1D-13, 1.6D-13, 6.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.359298 1 C s 64 2.359298 2 C s - 19 1.317507 1 C pz 76 -1.317507 2 C pz - 16 1.129693 1 C pz 73 -1.129693 2 C pz - 125 -1.033387 3 Br s 200 -1.033387 4 Br s - 275 -1.033387 5 Br s 350 -1.033387 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.935031D-01 Symmetry=a1u - MO Center= -2.6D-13, -4.0D-14, -6.7D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.592368 4 Br py 291 0.592368 5 Br px - 441 0.592368 7 Br px 517 0.592368 8 Br py - 214 -0.525737 4 Br py 288 -0.525737 5 Br px - 438 -0.525737 7 Br px 514 -0.525737 8 Br py - 141 -0.433643 3 Br px 142 -0.433643 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.067545D-01 Symmetry=eu - MO Center= -1.8D-12, -1.1D-12, -5.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.776078 3 Br s 350 -1.776078 6 Br s - 30 1.375114 1 C d -2 87 -1.375114 2 C d -2 - 14 1.310204 1 C px 71 1.310204 2 C px - 200 -1.165637 4 Br s 500 1.165637 8 Br s - 15 -0.909583 1 C py 72 -0.909583 2 C py - - Vector 195 Occ=0.000000D+00 E= 9.067545D-01 Symmetry=eu - MO Center= 4.4D-14, 2.7D-15, 1.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.698400 5 Br s 425 -1.698400 7 Br s - 34 1.375114 1 C d 2 91 -1.375114 2 C d 2 - 200 -1.377858 4 Br s 500 1.377858 8 Br s - 15 1.310204 1 C py 72 1.310204 2 C py - 14 0.909583 1 C px 71 0.909583 2 C px - - Vector 196 Occ=0.000000D+00 E= 9.090619D-01 Symmetry=eg - MO Center= 2.4D-12, -3.9D-13, 3.1D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.722040 1 C py 75 -1.722040 2 C py - 217 0.734158 4 Br py 517 -0.734158 8 Br py - 214 -0.694209 4 Br py 514 0.694209 8 Br py - 141 0.590553 3 Br px 366 -0.590553 6 Br px - 293 -0.575148 5 Br pz 443 0.575148 7 Br pz - - Vector 197 Occ=0.000000D+00 E= 9.090619D-01 Symmetry=eg - MO Center= -9.9D-14, 1.2D-12, -2.3D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.722040 1 C px 74 -1.722040 2 C px - 291 0.813288 5 Br px 441 -0.813288 7 Br px - 288 -0.766476 5 Br px 438 0.766476 7 Br px - 14 -0.548372 1 C px 71 0.548372 2 C px - 218 0.532238 4 Br pz 518 -0.532238 8 Br pz - - Vector 198 Occ=0.000000D+00 E= 9.329690D-01 Symmetry=eu - MO Center= -2.4D-13, 3.4D-13, 3.5D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.640663 3 Br s 350 -0.640663 6 Br s - 143 0.615568 3 Br pz 368 0.615568 6 Br pz - 140 -0.601370 3 Br pz 365 -0.601370 6 Br pz - 291 -0.465799 5 Br px 441 -0.465799 7 Br px - 14 0.436092 1 C px 71 0.436092 2 C px - - Vector 199 Occ=0.000000D+00 E= 9.329690D-01 Symmetry=eu - MO Center= 8.6D-14, -1.4D-13, -2.7D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.617275 5 Br s 425 -0.617275 7 Br s - 293 0.593096 5 Br pz 443 0.593096 7 Br pz - 290 -0.579417 5 Br pz 440 -0.579417 7 Br pz - 200 -0.492386 4 Br s 500 0.492386 8 Br s - 218 -0.473099 4 Br pz 518 -0.473099 8 Br pz - - Vector 200 Occ=0.000000D+00 E= 9.508009D-01 Symmetry=a2u - MO Center= 1.8D-13, -1.9D-13, -1.3D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.537590 1 C pz 73 17.537590 2 C pz - 7 -14.596318 1 C s 64 14.596318 2 C s - 32 -5.386180 1 C d 0 89 5.386180 2 C d 0 - 6 -5.176064 1 C s 63 5.176064 2 C s - 216 2.346172 4 Br px 292 -2.346172 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.565704D-01 Symmetry=a1g - MO Center= 2.7D-13, 4.6D-13, 5.0D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.755140 1 C s 64 2.755140 2 C s - 16 1.500784 1 C pz 73 -1.500784 2 C pz - 6 1.384198 1 C s 63 1.384198 2 C s - 125 -1.195123 3 Br s 200 -1.195123 4 Br s - 275 -1.195123 5 Br s 350 -1.195123 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.594330D-01 Symmetry=eg - MO Center= -1.6D-12, -8.2D-13, -1.0D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.221020 1 C px 71 -6.221020 2 C px - 17 -4.458996 1 C px 74 4.458996 2 C px - 216 1.600577 4 Br px 516 -1.600577 8 Br px - 218 1.485310 4 Br pz 518 -1.485310 8 Br pz - 34 1.399329 1 C d 2 91 1.399329 2 C d 2 - - Vector 203 Occ=0.000000D+00 E= 9.594330D-01 Symmetry=eg - MO Center= 2.1D-13, -1.6D-15, 2.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.221020 1 C py 72 -6.221020 2 C py - 18 -4.458996 1 C py 75 4.458996 2 C py - 292 1.541214 5 Br py 442 -1.541214 7 Br py - 30 -1.399329 1 C d -2 87 -1.399329 2 C d -2 - 293 -1.392466 5 Br pz 443 1.392466 7 Br pz - - Vector 204 Occ=0.000000D+00 E= 1.004697D+00 Symmetry=eg - MO Center= -3.1D-13, -6.0D-13, -1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.297349 1 C px 74 -1.297349 2 C px - 14 -0.945020 1 C px 71 0.945020 2 C px - 291 -0.758658 5 Br px 441 0.758658 7 Br px - 18 -0.667656 1 C py 75 0.667656 2 C py - 141 -0.587769 3 Br px 366 0.587769 6 Br px - - Vector 205 Occ=0.000000D+00 E= 1.004697D+00 Symmetry=eg - MO Center= -4.8D-13, 2.9D-13, 8.2D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.297349 1 C py 75 -1.297349 2 C py - 15 -0.945020 1 C py 72 0.945020 2 C py - 217 -0.704967 4 Br py 517 0.704967 8 Br py - 142 -0.695152 3 Br py 367 0.695152 6 Br py - 17 0.667656 1 C px 74 -0.667656 2 C px - - Vector 206 Occ=0.000000D+00 E= 1.022200D+00 Symmetry=a1u - MO Center= -7.3D-14, -2.5D-13, -1.7D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.499039 4 Br py 291 0.499039 5 Br px - 441 0.499039 7 Br px 517 0.499039 8 Br py - 214 -0.422568 4 Br py 288 -0.422568 5 Br px - 438 -0.422568 7 Br px 514 -0.422568 8 Br py - 141 -0.365322 3 Br px 142 -0.365322 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.038316D+00 Symmetry=a2g - MO Center= -1.5D-13, -1.2D-13, 1.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.629871 4 Br py 291 0.629871 5 Br px - 441 -0.629871 7 Br px 517 -0.629871 8 Br py - 214 -0.547597 4 Br py 288 -0.547597 5 Br px - 438 0.547597 7 Br px 514 0.547597 8 Br py - 141 -0.461098 3 Br px 142 -0.461098 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.043756D+00 Symmetry=eu - MO Center= -5.9D-13, 2.7D-13, 1.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.647852 1 C px 71 1.647852 2 C px - 125 1.396393 3 Br s 350 -1.396393 6 Br s - 142 -1.103474 3 Br py 367 -1.103474 6 Br py - 15 -1.094543 1 C py 72 -1.094543 2 C py - 141 1.043882 3 Br px 366 1.043882 6 Br px - - Vector 209 Occ=0.000000D+00 E= 1.043756D+00 Symmetry=eu - MO Center= -2.9D-13, -3.2D-13, -6.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.647852 1 C py 72 1.647852 2 C py - 292 1.435716 5 Br py 442 1.435716 7 Br py - 275 1.350180 5 Br s 425 -1.350180 7 Br s - 216 1.158688 4 Br px 516 1.158688 8 Br px - 14 1.094543 1 C px 71 1.094543 2 C px - - Vector 210 Occ=0.000000D+00 E= 1.061878D+00 Symmetry=eg - MO Center= -2.4D-12, -2.7D-12, -4.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.899451 1 C px 71 -2.899451 2 C px - 216 1.578512 4 Br px 516 -1.578512 8 Br px - 200 -1.509461 4 Br s 500 -1.509461 8 Br s - 125 1.237572 3 Br s 350 1.237572 6 Br s - 141 1.018933 3 Br px 366 -1.018933 6 Br px - - Vector 211 Occ=0.000000D+00 E= 1.061878D+00 Symmetry=eg - MO Center= 1.8D-13, -9.9D-13, 1.6D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.899451 1 C py 72 -2.899451 2 C py - 292 1.649482 5 Br py 442 -1.649482 7 Br py - 275 1.586000 5 Br s 425 1.586000 7 Br s - 125 -1.028462 3 Br s 350 -1.028462 6 Br s - 142 0.876994 3 Br py 367 -0.876994 6 Br py - - Vector 212 Occ=0.000000D+00 E= 1.068573D+00 Symmetry=a1u - MO Center= -1.1D-13, -5.0D-13, -9.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.386465 4 Br py 291 -0.386465 5 Br px - 441 -0.386465 7 Br px 517 -0.386465 8 Br py - 214 0.363075 4 Br py 288 0.363075 5 Br px - 438 0.363075 7 Br px 514 0.363075 8 Br py - 141 0.282912 3 Br px 142 0.282912 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.072826D+00 Symmetry=eu - MO Center= -1.9D-12, 1.3D-12, -4.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.166975 1 C px 71 2.166975 2 C px - 125 2.155953 3 Br s 350 -2.155953 6 Br s - 15 -1.450451 1 C py 72 -1.450451 2 C py - 200 -1.447805 4 Br s 500 1.447805 8 Br s - 30 1.059891 1 C d -2 87 -1.059891 2 C d -2 - - Vector 214 Occ=0.000000D+00 E= 1.072826D+00 Symmetry=eu - MO Center= -1.4D-12, -2.5D-12, -5.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.166975 1 C py 72 2.166975 2 C py - 275 2.080631 5 Br s 425 -2.080631 7 Br s - 200 -1.653590 4 Br s 500 1.653590 8 Br s - 14 1.450451 1 C px 71 1.450451 2 C px - 292 1.353711 5 Br py 442 1.353711 7 Br py - - Vector 215 Occ=0.000000D+00 E= 1.082137D+00 Symmetry=a1g - MO Center= 2.4D-12, 7.5D-13, -8.8D-14, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.595944 1 C s 64 2.595944 2 C s - 19 -1.652182 1 C pz 76 1.652182 2 C pz - 143 1.322167 3 Br pz 218 1.322167 4 Br pz - 293 1.322167 5 Br pz 368 -1.322167 6 Br pz - 443 -1.322167 7 Br pz 518 -1.322167 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.095053D+00 Symmetry=a2g - MO Center= 3.2D-13, 1.7D-13, 1.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.379971 3 Br f 2 404 -0.379971 6 Br f 2 - 250 0.329065 4 Br f -2 325 -0.329065 5 Br f -2 - 475 0.329065 7 Br f -2 550 -0.329065 8 Br f -2 - 251 -0.192445 4 Br f -1 328 0.192445 5 Br f 1 - 478 -0.192445 7 Br f 1 551 0.192445 8 Br f -1 - - Vector 217 Occ=0.000000D+00 E= 1.103365D+00 Symmetry=eg - MO Center= -1.8D-12, 2.3D-12, 7.5D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.537027 1 C px 71 -3.537027 2 C px - 200 -1.994723 4 Br s 500 -1.994723 8 Br s - 125 1.852700 3 Br s 350 1.852700 6 Br s - 216 1.808893 4 Br px 516 -1.808893 8 Br px - 141 1.356609 3 Br px 366 -1.356609 6 Br px - - Vector 218 Occ=0.000000D+00 E= 1.103365D+00 Symmetry=eg - MO Center= 3.0D-13, 4.9D-13, -1.3D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.537027 1 C py 72 -3.537027 2 C py - 275 2.221311 5 Br s 425 2.221311 7 Br s - 292 1.969409 5 Br py 442 -1.969409 7 Br py - 293 -1.497029 5 Br pz 443 1.497029 7 Br pz - 125 -1.233651 3 Br s 350 -1.233651 6 Br s - - Vector 219 Occ=0.000000D+00 E= 1.132655D+00 Symmetry=eu - MO Center= 1.1D-13, 2.3D-12, -1.9D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.224817 3 Br s 350 -4.224817 6 Br s - 200 -2.826226 4 Br s 500 2.826226 8 Br s - 14 2.277665 1 C px 71 2.277665 2 C px - 17 2.055074 1 C px 74 2.055074 2 C px - 142 -1.631945 3 Br py 367 -1.631945 6 Br py - - Vector 220 Occ=0.000000D+00 E= 1.132655D+00 Symmetry=eu - MO Center= 1.2D-12, -6.1D-14, -5.6D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.070922 5 Br s 425 -4.070922 7 Br s - 200 -3.246676 4 Br s 500 3.246676 8 Br s - 15 2.277665 1 C py 72 2.277665 2 C py - 18 2.055074 1 C py 75 2.055074 2 C py - 292 2.013080 5 Br py 442 2.013080 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.134107D+00 Symmetry=a2u - MO Center= 2.1D-12, -4.8D-13, -8.4D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.307762 1 C pz 73 8.307762 2 C pz - 7 -3.096241 1 C s 64 3.096241 2 C s - 32 -2.795839 1 C d 0 89 2.795839 2 C d 0 - 6 -2.551109 1 C s 63 2.551109 2 C s - 125 -1.210556 3 Br s 200 -1.210556 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.157702D+00 Symmetry=a2g - MO Center= -2.1D-12, -4.9D-13, -2.2D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.425271 4 Br py 291 0.425271 5 Br px - 441 -0.425271 7 Br px 517 -0.425271 8 Br py - 214 -0.359143 4 Br py 288 -0.359143 5 Br px - 438 0.359143 7 Br px 514 0.359143 8 Br py - 141 -0.311320 3 Br px 142 -0.311320 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.167491D+00 Symmetry=eg - MO Center= 9.8D-14, -1.1D-13, -1.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.936757 1 C px 74 -2.936757 2 C px - 200 -1.866354 4 Br s 500 -1.866354 8 Br s - 125 1.772553 3 Br s 350 1.772553 6 Br s - 291 -0.983053 5 Br px 441 0.983053 7 Br px - 142 -0.829103 3 Br py 367 0.829103 6 Br py - - Vector 224 Occ=0.000000D+00 E= 1.167491D+00 Symmetry=eg - MO Center= -3.5D-13, 2.7D-12, -2.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.936757 1 C py 75 -2.936757 2 C py - 275 2.100924 5 Br s 425 2.100924 7 Br s - 125 -1.131695 3 Br s 350 -1.131695 6 Br s - 200 -0.969229 4 Br s 500 -0.969229 8 Br s - 141 -0.892120 3 Br px 366 0.892120 6 Br px - - Vector 225 Occ=0.000000D+00 E= 1.169889D+00 Symmetry=eu - MO Center= -1.2D-12, -4.6D-12, 1.2D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.524359 1 C px 71 2.524359 2 C px - 15 -1.686801 1 C py 72 -1.686801 2 C py - 142 -1.451785 3 Br py 367 -1.451785 6 Br py - 141 1.440460 3 Br px 366 1.440460 6 Br px - 216 1.319989 4 Br px 516 1.319989 8 Br px - - Vector 226 Occ=0.000000D+00 E= 1.169889D+00 Symmetry=eu - MO Center= 1.3D-12, -4.8D-12, 3.3D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.524359 1 C py 72 2.524359 2 C py - 292 1.910645 5 Br py 442 1.910645 7 Br py - 14 1.686801 1 C px 71 1.686801 2 C px - 216 1.521339 4 Br px 516 1.521339 8 Br px - 34 1.234684 1 C d 2 91 -1.234684 2 C d 2 - - Vector 227 Occ=0.000000D+00 E= 1.194051D+00 Symmetry=eg - MO Center= 2.0D-12, 4.1D-12, 8.7D-14, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.229671 1 C px 71 -3.229671 2 C px - 200 -2.941889 4 Br s 500 -2.941889 8 Br s - 216 2.310964 4 Br px 516 -2.310964 8 Br px - 17 1.939854 1 C px 74 -1.939854 2 C px - 125 1.660182 3 Br s 350 1.660182 6 Br s - - Vector 228 Occ=0.000000D+00 E= 1.194051D+00 Symmetry=eg - MO Center= -5.5D-13, 3.8D-13, -2.9D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.229671 1 C py 72 -3.229671 2 C py - 275 2.657007 5 Br s 425 2.657007 7 Br s - 125 -2.438494 3 Br s 350 -2.438494 6 Br s - 292 2.094163 5 Br py 442 -2.094163 7 Br py - 18 1.939854 1 C py 75 -1.939854 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.197405D+00 Symmetry=eu - MO Center= -1.8D-14, -1.4D-13, -1.1D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.916217 1 C py 72 2.916217 2 C py - 275 2.762121 5 Br s 425 -2.762121 7 Br s - 200 -2.202376 4 Br s 500 2.202376 8 Br s - 14 1.963306 1 C px 71 1.963306 2 C px - 292 1.967824 5 Br py 442 1.967824 7 Br py - - Vector 230 Occ=0.000000D+00 E= 1.197405D+00 Symmetry=eu - MO Center= -1.1D-12, 2.3D-12, 4.1D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.916217 1 C px 71 2.916217 2 C px - 125 2.866254 3 Br s 350 -2.866254 6 Br s - 15 -1.963306 1 C py 72 -1.963306 2 C py - 200 -1.917880 4 Br s 500 1.917880 8 Br s - 141 1.586629 3 Br px 366 1.586629 6 Br px - - Vector 231 Occ=0.000000D+00 E= 1.225503D+00 Symmetry=a1g - MO Center= 3.9D-12, -6.5D-13, 8.1D-13, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.657988 1 C s 64 10.657988 2 C s - 125 -4.336408 3 Br s 200 -4.336408 4 Br s - 275 -4.336408 5 Br s 350 -4.336408 6 Br s - 425 -4.336408 7 Br s 500 -4.336408 8 Br s - 216 3.318445 4 Br px 292 -3.318445 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.237725D+00 Symmetry=a2u - MO Center= 2.4D-12, -1.1D-13, -1.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.630025 1 C pz 73 7.630025 2 C pz - 32 -2.577628 1 C d 0 89 2.577628 2 C d 0 - 6 -2.256384 1 C s 63 2.256384 2 C s - 19 -1.645812 1 C pz 76 -1.645812 2 C pz - 216 1.444421 4 Br px 292 -1.444421 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.240030D+00 Symmetry=a2g - MO Center= -2.8D-12, 1.8D-12, -7.3D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.961142 4 Br py 291 0.961142 5 Br px - 441 -0.961142 7 Br px 517 -0.961142 8 Br py - 214 -0.786007 4 Br py 288 -0.786007 5 Br px - 438 0.786007 7 Br px 514 0.786007 8 Br py - 141 -0.703605 3 Br px 142 -0.703605 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.242936D+00 Symmetry=a1u - MO Center= -3.1D-12, 1.9D-12, 7.3D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.847989 4 Br py 291 0.847989 5 Br px - 441 0.847989 7 Br px 517 0.847989 8 Br py - 214 -0.703348 4 Br py 288 -0.703348 5 Br px - 438 -0.703348 7 Br px 514 -0.703348 8 Br py - 141 -0.620771 3 Br px 142 -0.620771 3 Br py - - Vector 235 Occ=0.000000D+00 E= 1.250231D+00 Symmetry=eu - MO Center= 5.1D-13, -9.0D-14, 2.5D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.985097 1 C px 71 6.985097 2 C px - 15 -5.148104 1 C py 72 -5.148104 2 C py - 125 5.033218 3 Br s 350 -5.033218 6 Br s - 30 3.464320 1 C d -2 87 -3.464320 2 C d -2 - 141 3.354726 3 Br px 366 3.354726 6 Br px - - Vector 236 Occ=0.000000D+00 E= 1.250231D+00 Symmetry=eu - MO Center= 5.7D-13, -1.5D-12, -5.2D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.985097 1 C py 72 6.985097 2 C py - 14 5.148104 1 C px 71 5.148104 2 C px - 275 4.739915 5 Br s 425 -4.739915 7 Br s - 292 4.284336 5 Br py 442 4.284336 7 Br py - 200 -3.977875 4 Br s 500 3.977875 8 Br s - - Vector 237 Occ=0.000000D+00 E= 1.251305D+00 Symmetry=eg - MO Center= -8.1D-13, -2.2D-12, 6.3D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.399098 1 C px 71 -5.399098 2 C px - 200 -4.324077 4 Br s 500 -4.324077 8 Br s - 216 2.858648 4 Br px 516 -2.858648 8 Br px - 125 2.742874 3 Br s 350 2.742874 6 Br s - 142 -1.729804 3 Br py 367 1.729804 6 Br py - - Vector 238 Occ=0.000000D+00 E= 1.251305D+00 Symmetry=eg - MO Center= 2.9D-12, 1.3D-12, -2.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.399098 1 C py 72 -5.399098 2 C py - 275 4.080106 5 Br s 425 4.080106 7 Br s - 125 -3.409415 3 Br s 350 -3.409415 6 Br s - 292 2.657718 5 Br py 442 -2.657718 7 Br py - 141 -1.979428 3 Br px 366 1.979428 6 Br px - - Vector 239 Occ=0.000000D+00 E= 1.273765D+00 Symmetry=a1g - MO Center= -1.4D-12, -2.1D-13, -1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.249015 1 C s 63 1.249015 2 C s - 7 -0.481128 1 C s 64 -0.481128 2 C s - 216 0.435136 4 Br px 292 -0.435136 5 Br py - 442 0.435136 7 Br py 516 -0.435136 8 Br px - 13 0.386133 1 C pz 70 -0.386133 2 C pz - - Vector 240 Occ=0.000000D+00 E= 1.314647D+00 Symmetry=eg - MO Center= -1.4D-13, -2.2D-13, 6.7D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.113178 3 Br s 350 4.113178 6 Br s - 14 2.944749 1 C px 71 -2.944749 2 C px - 200 -2.720642 4 Br s 500 -2.720642 8 Br s - 17 2.569592 1 C px 74 -2.569592 2 C px - 142 -2.365856 3 Br py 367 2.365856 6 Br py - - Vector 241 Occ=0.000000D+00 E= 1.314647D+00 Symmetry=eg - MO Center= 8.7D-15, -2.3D-13, 7.0D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.945508 5 Br s 425 3.945508 7 Br s - 200 -3.178725 4 Br s 500 -3.178725 8 Br s - 292 3.040891 5 Br py 442 -3.040891 7 Br py - 15 2.944749 1 C py 72 -2.944749 2 C py - 18 2.569592 1 C py 75 -2.569592 2 C py - - Vector 242 Occ=0.000000D+00 E= 1.319642D+00 Symmetry=a2u - MO Center= 1.9D-14, 2.6D-13, 1.3D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.317865 1 C s 64 -5.317865 2 C s - 16 -1.491291 1 C pz 73 -1.491291 2 C pz - 6 -0.877779 1 C s 63 0.877779 2 C s - 32 0.510322 1 C d 0 89 -0.510322 2 C d 0 - 19 -0.466827 1 C pz 76 -0.466827 2 C pz - - Vector 243 Occ=0.000000D+00 E= 1.356776D+00 Symmetry=eu - MO Center= -3.7D-13, -3.0D-13, -1.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.525435 4 Br s 500 -1.525435 8 Br s - 275 -1.338186 5 Br s 425 1.338186 7 Br s - 218 -1.211846 4 Br pz 518 -1.211846 8 Br pz - 293 1.063090 5 Br pz 443 1.063090 7 Br pz - 17 -1.013718 1 C px 74 -1.013718 2 C px - - Vector 244 Occ=0.000000D+00 E= 1.356776D+00 Symmetry=eu - MO Center= 5.0D-14, -4.3D-14, -1.9D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.653312 3 Br s 350 -1.653312 6 Br s - 143 -1.313435 3 Br pz 368 -1.313435 6 Br pz - 18 -1.013718 1 C py 75 -1.013718 2 C py - 275 -0.988819 5 Br s 425 0.988819 7 Br s - 17 0.807457 1 C px 74 0.807457 2 C px - - Vector 245 Occ=0.000000D+00 E= 1.382825D+00 Symmetry=a1g - MO Center= 1.4D-12, 5.8D-13, 8.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.923686 1 C s 64 5.923686 2 C s - 6 2.817384 1 C s 63 2.817384 2 C s - 16 2.712097 1 C pz 73 -2.712097 2 C pz - 125 -2.594651 3 Br s 200 -2.594651 4 Br s - 275 -2.594651 5 Br s 350 -2.594651 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.423388D+00 Symmetry=eg - MO Center= 2.1D-13, 1.0D-13, 2.0D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.657577 1 C px 71 -4.657577 2 C px - 17 -3.645253 1 C px 74 3.645253 2 C px - 33 2.397396 1 C d 1 90 2.397396 2 C d 1 - 240 0.764773 4 Br d 1 540 0.764773 8 Br d 1 - 200 0.697910 4 Br s 500 0.697910 8 Br s - - Vector 247 Occ=0.000000D+00 E= 1.423388D+00 Symmetry=eg - MO Center= 1.2D-14, -2.0D-13, 1.6D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.657577 1 C py 72 -4.657577 2 C py - 18 -3.645253 1 C py 75 3.645253 2 C py - 31 -2.397396 1 C d -1 88 -2.397396 2 C d -1 - 313 -0.713593 5 Br d -1 463 -0.713593 7 Br d -1 - 275 -0.660758 5 Br s 425 -0.660758 7 Br s - - Vector 248 Occ=0.000000D+00 E= 1.428031D+00 Symmetry=a2u - MO Center= -2.4D-12, -3.3D-13, 1.2D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 23.469004 1 C s 64 -23.469004 2 C s - 16 -4.847325 1 C pz 73 -4.847325 2 C pz - 125 -3.921507 3 Br s 200 -3.921507 4 Br s - 275 -3.921507 5 Br s 350 3.921507 6 Br s - 425 3.921507 7 Br s 500 3.921507 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.432653D+00 Symmetry=eu - MO Center= -1.3D-13, -4.5D-13, -8.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.256072 1 C d 2 91 -1.256072 2 C d 2 - 166 0.693065 3 Br d 2 391 -0.693065 6 Br d 2 - 18 -0.640343 1 C py 75 -0.640343 2 C py - 237 -0.574696 4 Br d -2 537 0.574696 8 Br d -2 - 30 -0.554148 1 C d -2 87 0.554148 2 C d -2 - - Vector 250 Occ=0.000000D+00 E= 1.432653D+00 Symmetry=eu - MO Center= -4.5D-13, 1.9D-13, -4.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.256072 1 C d -2 87 -1.256072 2 C d -2 - 312 0.643927 5 Br d -2 462 -0.643927 7 Br d -2 - 17 -0.640343 1 C px 74 -0.640343 2 C px - 291 0.619736 5 Br px 441 0.619736 7 Br px - 34 0.554148 1 C d 2 91 -0.554148 2 C d 2 - - Vector 251 Occ=0.000000D+00 E= 1.446555D+00 Symmetry=a2u - MO Center= -6.7D-14, -9.6D-15, 2.3D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.205421 1 C pz 73 2.205421 2 C pz - 32 -2.094265 1 C d 0 89 2.094265 2 C d 0 - 19 1.911397 1 C pz 76 1.911397 2 C pz - 125 -1.559211 3 Br s 200 -1.559211 4 Br s - 275 -1.559211 5 Br s 350 1.559211 6 Br s - - Vector 252 Occ=0.000000D+00 E= 1.459308D+00 Symmetry=a1u - MO Center= -3.0D-13, -1.9D-13, -2.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.573405 4 Br d -1 310 -0.573405 5 Br d 1 - 460 0.573405 7 Br d 1 533 -0.573405 8 Br d -1 - 158 -0.419762 3 Br d -1 160 0.419762 3 Br d 1 - 383 0.419762 6 Br d -1 385 -0.419762 6 Br d 1 - 238 -0.406663 4 Br d -1 315 0.406663 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.484644D+00 Symmetry=a1g - MO Center= 5.1D-13, 2.4D-13, -5.7D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.444166 1 C s 64 2.444166 2 C s - 19 -1.854428 1 C pz 76 1.854428 2 C pz - 16 1.769942 1 C pz 73 -1.769942 2 C pz - 125 -0.855935 3 Br s 200 -0.855935 4 Br s - 275 -0.855935 5 Br s 350 -0.855935 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.516579D+00 Symmetry=eu - MO Center= -4.9D-12, -4.0D-12, 9.4D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 11.711304 5 Br s 425 -11.711304 7 Br s - 200 -9.675416 4 Br s 500 9.675416 8 Br s - 15 7.317177 1 C py 72 7.317177 2 C py - 292 7.159229 5 Br py 442 7.159229 7 Br py - 216 5.932581 4 Br px 516 5.932581 8 Br px - - Vector 255 Occ=0.000000D+00 E= 1.516579D+00 Symmetry=eu - MO Center= 3.6D-13, 3.1D-13, 4.5D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 12.347628 3 Br s 350 -12.347628 6 Br s - 200 -7.936945 4 Br s 500 7.936945 8 Br s - 14 7.317177 1 C px 71 7.317177 2 C px - 142 -5.534683 3 Br py 367 -5.534683 6 Br py - 141 5.488275 3 Br px 366 5.488275 6 Br px - - Vector 256 Occ=0.000000D+00 E= 1.531148D+00 Symmetry=eu - MO Center= -1.5D-12, -1.1D-12, -1.4D-12, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.716952 5 Br s 425 -5.716952 7 Br s - 200 -4.560374 4 Br s 500 4.560374 8 Br s - 292 3.552979 5 Br py 442 3.552979 7 Br py - 15 3.494606 1 C py 72 3.494606 2 C py - 216 2.829885 4 Br px 516 2.829885 8 Br px - - Vector 257 Occ=0.000000D+00 E= 1.531148D+00 Symmetry=eu - MO Center= 1.1D-13, 1.8D-14, 7.5D-14, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.933617 3 Br s 350 -5.933617 6 Br s - 200 -3.968434 4 Br s 500 3.968434 8 Br s - 14 3.494606 1 C px 71 3.494606 2 C px - 141 2.707874 3 Br px 142 -2.696547 3 Br py - 366 2.707874 6 Br px 367 -2.696547 6 Br py - - Vector 258 Occ=0.000000D+00 E= 1.531779D+00 Symmetry=a1g - MO Center= 4.1D-13, 5.6D-13, 1.0D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.527206 1 C s 63 1.527206 2 C s - 159 -0.590162 3 Br d 0 234 -0.590162 4 Br d 0 - 309 -0.590162 5 Br d 0 384 -0.590162 6 Br d 0 - 459 -0.590162 7 Br d 0 534 -0.590162 8 Br d 0 - 164 0.528940 3 Br d 0 239 0.528940 4 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.561480D+00 Symmetry=eg - MO Center= -2.9D-12, 2.8D-12, 2.0D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.376842 1 C px 74 -4.376842 2 C px - 33 -2.885592 1 C d 1 90 -2.885592 2 C d 1 - 200 -2.713490 4 Br s 500 -2.713490 8 Br s - 125 2.599980 3 Br s 350 2.599980 6 Br s - 216 1.251984 4 Br px 516 -1.251984 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.561480D+00 Symmetry=eg - MO Center= 4.8D-12, 8.5D-12, -9.4D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.376842 1 C py 75 -4.376842 2 C py - 275 3.067733 5 Br s 425 3.067733 7 Br s - 31 2.885592 1 C d -1 88 2.885592 2 C d -1 - 125 -1.632169 3 Br s 350 -1.632169 6 Br s - 292 1.515722 5 Br py 442 -1.515722 7 Br py - - Vector 261 Occ=0.000000D+00 E= 1.562440D+00 Symmetry=eu - MO Center= 6.2D-14, -8.0D-12, 7.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.983414 5 Br s 425 -2.983414 7 Br s - 200 -2.380269 4 Br s 500 2.380269 8 Br s - 15 2.036989 1 C py 72 2.036989 2 C py - 292 1.751645 5 Br py 442 1.751645 7 Br py - 216 1.502195 4 Br px 516 1.502195 8 Br px - - Vector 262 Occ=0.000000D+00 E= 1.562440D+00 Symmetry=eu - MO Center= -5.3D-12, -2.5D-12, -2.8D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.096724 3 Br s 350 -3.096724 6 Br s - 200 -2.070701 4 Br s 500 2.070701 8 Br s - 14 2.036989 1 C px 71 2.036989 2 C px - 142 -1.403574 3 Br py 367 -1.403574 6 Br py - 15 -1.372858 1 C py 72 -1.372858 2 C py - - Vector 263 Occ=0.000000D+00 E= 1.581582D+00 Symmetry=eg - MO Center= -2.0D-11, -3.7D-12, 9.0D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.683174 1 C px 74 -1.683174 2 C px - 33 -1.585623 1 C d 1 90 -1.585623 2 C d 1 - 200 -1.565412 4 Br s 500 -1.565412 8 Br s - 125 0.893277 3 Br s 350 0.893277 6 Br s - 216 0.888711 4 Br px 516 -0.888711 8 Br px - - Vector 264 Occ=0.000000D+00 E= 1.581582D+00 Symmetry=eg - MO Center= 5.7D-13, -7.7D-12, -5.4D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.683174 1 C py 75 -1.683174 2 C py - 31 1.585623 1 C d -1 88 1.585623 2 C d -1 - 275 1.419525 5 Br s 425 1.419525 7 Br s - 125 -1.291848 3 Br s 350 -1.291848 6 Br s - 292 0.778879 5 Br py 442 -0.778879 7 Br py - - Vector 265 Occ=0.000000D+00 E= 1.583483D+00 Symmetry=a2u - MO Center= 2.0D-11, 1.1D-11, 2.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 18.187968 1 C s 64 -18.187968 2 C s - 16 -4.372235 1 C pz 73 -4.372235 2 C pz - 6 4.184440 1 C s 63 -4.184440 2 C s - 125 -3.191877 3 Br s 200 -3.191877 4 Br s - 275 -3.191877 5 Br s 350 3.191877 6 Br s - - Vector 266 Occ=0.000000D+00 E= 1.624788D+00 Symmetry=eg - MO Center= 1.9D-12, 3.1D-12, -3.6D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.583447 3 Br s 350 5.583447 6 Br s - 14 3.615175 1 C px 71 -3.615175 2 C px - 200 -3.434447 4 Br s 500 -3.434447 8 Br s - 15 -2.766872 1 C py 72 2.766872 2 C py - 142 -2.711619 3 Br py 367 2.711619 6 Br py - - Vector 267 Occ=0.000000D+00 E= 1.624788D+00 Symmetry=eg - MO Center= -5.8D-13, -4.6D-13, -1.0D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.206483 5 Br s 425 5.206483 7 Br s - 200 -4.464330 4 Br s 500 -4.464330 8 Br s - 15 3.615175 1 C py 72 -3.615175 2 C py - 292 3.432360 5 Br py 442 -3.432360 7 Br py - 216 3.022722 4 Br px 516 -3.022722 8 Br px - - Vector 268 Occ=0.000000D+00 E= 1.639351D+00 Symmetry=a1g - MO Center= 1.1D-12, 1.7D-12, -5.3D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.207545 1 C s 64 9.207545 2 C s - 125 -3.519456 3 Br s 200 -3.519456 4 Br s - 275 -3.519456 5 Br s 350 -3.519456 6 Br s - 425 -3.519456 7 Br s 500 -3.519456 8 Br s - 19 2.519977 1 C pz 76 -2.519977 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.707623D+00 Symmetry=eg - MO Center= 4.1D-12, -5.4D-13, 8.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.161960 1 C px 71 -7.161960 2 C px - 200 -6.649465 4 Br s 500 -6.649465 8 Br s - 17 6.390335 1 C px 74 -6.390335 2 C px - 125 6.294132 3 Br s 350 6.294132 6 Br s - 216 3.204900 4 Br px 516 -3.204900 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.707623D+00 Symmetry=eg - MO Center= -7.6D-14, -2.3D-13, -1.0D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.472989 5 Br s 425 7.472989 7 Br s - 15 7.161960 1 C py 72 -7.161960 2 C py - 18 6.390335 1 C py 75 -6.390335 2 C py - 125 -4.044222 3 Br s 350 -4.044222 6 Br s - 292 3.702689 5 Br py 442 -3.702689 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.727416D+00 Symmetry=a2g - MO Center= -3.8D-13, -2.1D-13, 1.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.568067 4 Br d -1 310 -0.568067 5 Br d 1 - 460 -0.568067 7 Br d 1 533 0.568067 8 Br d -1 - 238 -0.544642 4 Br d -1 315 0.544642 5 Br d 1 - 465 0.544642 7 Br d 1 538 -0.544642 8 Br d -1 - 158 -0.415854 3 Br d -1 160 0.415854 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.747010D+00 Symmetry=a2u - MO Center= 2.6D-13, 8.3D-13, 9.8D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 12.649458 1 C pz 73 12.649458 2 C pz - 7 -10.963671 1 C s 64 10.963671 2 C s - 19 5.360242 1 C pz 76 5.360242 2 C pz - 125 -3.706208 3 Br s 200 -3.706208 4 Br s - 275 -3.706208 5 Br s 350 3.706208 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.762818D+00 Symmetry=eu - MO Center= -4.4D-13, -2.0D-13, 1.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.011596 1 C py 72 3.011596 2 C py - 275 3.023592 5 Br s 425 -3.023592 7 Br s - 200 -2.389857 4 Br s 500 2.389857 8 Br s - 292 2.065397 5 Br py 442 2.065397 7 Br py - 14 1.996190 1 C px 71 1.996190 2 C px - - Vector 274 Occ=0.000000D+00 E= 1.762818D+00 Symmetry=eu - MO Center= 1.9D-13, -3.7D-13, 5.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.125456 3 Br s 350 -3.125456 6 Br s - 14 3.011596 1 C px 71 3.011596 2 C px - 200 -2.111558 4 Br s 500 2.111558 8 Br s - 15 -1.996190 1 C py 72 -1.996190 2 C py - 142 -1.598564 3 Br py 367 -1.598564 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.791412D+00 Symmetry=a1g - MO Center= 4.3D-13, 3.7D-13, -1.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.953111 1 C s 64 3.953111 2 C s - 125 -1.791874 3 Br s 200 -1.791874 4 Br s - 275 -1.791874 5 Br s 350 -1.791874 6 Br s - 425 -1.791874 7 Br s 500 -1.791874 8 Br s - 16 -1.529068 1 C pz 73 1.529068 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.822115D+00 Symmetry=eg - MO Center= 3.4D-12, -1.5D-13, 1.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.686009 1 C px 71 -5.686009 2 C px - 200 -5.366517 4 Br s 500 -5.366517 8 Br s - 125 4.730666 3 Br s 350 4.730666 6 Br s - 216 3.742322 4 Br px 516 -3.742322 8 Br px - 141 2.530568 3 Br px 366 -2.530568 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.822115D+00 Symmetry=eg - MO Center= 1.1D-13, 5.0D-13, -7.1D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.829612 5 Br s 425 5.829612 7 Br s - 15 5.686009 1 C py 72 -5.686009 2 C py - 292 4.037135 5 Br py 442 -4.037135 7 Br py - 125 -3.465469 3 Br s 350 -3.465469 6 Br s - 200 -2.364143 4 Br s 500 -2.364143 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.839425D+00 Symmetry=a1g - MO Center= 2.2D-13, -4.7D-14, -2.9D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.724868 1 C s 63 2.724868 2 C s - 32 -2.482898 1 C d 0 89 -2.482898 2 C d 0 - 7 1.101722 1 C s 64 1.101722 2 C s - 5 -0.952361 1 C s 62 -0.952361 2 C s - 125 -0.911062 3 Br s 200 -0.911062 4 Br s - - Vector 279 Occ=0.000000D+00 E= 1.848087D+00 Symmetry=eg - MO Center= -1.8D-12, -2.9D-12, -1.1D-11, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.905264 1 C d 1 90 1.905264 2 C d 1 - 125 -1.785714 3 Br s 350 -1.785714 6 Br s - 200 1.711644 4 Br s 500 1.711644 8 Br s - 216 -1.487751 4 Br px 516 1.487751 8 Br px - 141 -1.252493 3 Br px 366 1.252493 6 Br px - - Vector 280 Occ=0.000000D+00 E= 1.848087D+00 Symmetry=eg - MO Center= -5.2D-12, -5.7D-13, 2.7D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.019201 5 Br s 425 2.019201 7 Br s - 31 1.905264 1 C d -1 88 1.905264 2 C d -1 - 292 1.666667 5 Br py 442 -1.666667 7 Br py - 34 1.103672 1 C d 2 91 1.103672 2 C d 2 - 200 -1.073747 4 Br s 500 -1.073747 8 Br s - - Vector 281 Occ=0.000000D+00 E= 1.859449D+00 Symmetry=eu - MO Center= 3.2D-12, 2.8D-12, 2.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.963128 5 Br s 425 -1.963128 7 Br s - 18 1.647984 1 C py 75 1.647984 2 C py - 200 -1.579205 4 Br s 500 1.579205 8 Br s - 274 -1.364987 5 Br s 424 1.364987 7 Br s - 34 -1.304728 1 C d 2 91 1.304728 2 C d 2 - - Vector 282 Occ=0.000000D+00 E= 1.859449D+00 Symmetry=eu - MO Center= 4.6D-12, -1.0D-12, -2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.045167 3 Br s 350 -2.045167 6 Br s - 17 1.647984 1 C px 74 1.647984 2 C px - 124 -1.422030 3 Br s 349 1.422030 6 Br s - 200 -1.355071 4 Br s 500 1.355071 8 Br s - 30 -1.304728 1 C d -2 87 1.304728 2 C d -2 - - Vector 283 Occ=0.000000D+00 E= 1.866504D+00 Symmetry=a1u - MO Center= 2.2D-12, 1.2D-12, -2.0D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.678531 3 Br d 2 391 0.678531 6 Br d 2 - 161 0.628236 3 Br d 2 386 -0.628236 6 Br d 2 - 237 -0.587625 4 Br d -2 312 0.587625 5 Br d -2 - 462 -0.587625 7 Br d -2 537 0.587625 8 Br d -2 - 232 0.544068 4 Br d -2 307 -0.544068 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.880870D+00 Symmetry=a2u - MO Center= -1.1D-12, -8.6D-13, 1.3D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.484003 1 C pz 73 10.484003 2 C pz - 7 -5.662785 1 C s 64 5.662785 2 C s - 32 -3.889334 1 C d 0 89 3.889334 2 C d 0 - 125 -2.835302 3 Br s 200 -2.835302 4 Br s - 275 -2.835302 5 Br s 350 2.835302 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.898263D+00 Symmetry=eu - MO Center= 4.6D-13, 1.8D-12, 1.1D-11, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.440266 1 C px 71 3.440266 2 C px - 17 -2.527522 1 C px 74 -2.527522 2 C px - 216 2.430651 4 Br px 516 2.430651 8 Br px - 141 2.174181 3 Br px 366 2.174181 6 Br px - 30 2.112623 1 C d -2 87 -2.112623 2 C d -2 - - Vector 286 Occ=0.000000D+00 E= 1.898263D+00 Symmetry=eu - MO Center= 9.4D-13, 6.1D-13, 7.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.440266 1 C py 72 3.440266 2 C py - 292 2.759545 5 Br py 442 2.759545 7 Br py - 18 -2.527522 1 C py 75 -2.527522 2 C py - 34 2.112623 1 C d 2 91 -2.112623 2 C d 2 - 142 1.516394 3 Br py 367 1.516394 6 Br py - - Vector 287 Occ=0.000000D+00 E= 1.907780D+00 Symmetry=a2g - MO Center= 5.0D-13, 6.7D-13, 2.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.795262 3 Br d 2 391 0.795262 6 Br d 2 - 237 0.688717 4 Br d -2 312 -0.688717 5 Br d -2 - 462 -0.688717 7 Br d -2 537 0.688717 8 Br d -2 - 161 -0.627803 3 Br d 2 386 -0.627803 6 Br d 2 - 232 -0.543694 4 Br d -2 307 0.543694 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.984696D+00 Symmetry=eu - MO Center= 1.5D-14, -7.6D-14, 3.0D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 2.849780 3 Br s 349 -2.849780 6 Br s - 274 -2.181079 5 Br s 424 2.181079 7 Br s - 123 -1.975721 3 Br s 348 1.975721 6 Br s - 15 -1.542269 1 C py 72 -1.542269 2 C py - 30 1.507836 1 C d -2 87 -1.507836 2 C d -2 - - Vector 289 Occ=0.000000D+00 E= 1.984696D+00 Symmetry=eu - MO Center= -4.3D-14, 1.2D-14, 4.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 2.904568 4 Br s 499 -2.904568 8 Br s - 274 -2.031396 5 Br s 424 2.031396 7 Br s - 198 -2.013704 4 Br s 498 2.013704 8 Br s - 14 -1.542269 1 C px 71 -1.542269 2 C px - 34 -1.507836 1 C d 2 91 1.507836 2 C d 2 - - Vector 290 Occ=0.000000D+00 E= 2.059640D+00 Symmetry=a2u - MO Center= 9.8D-13, 2.9D-13, -3.2D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.213303 3 Br s 199 1.213303 4 Br s - 274 1.213303 5 Br s 349 -1.213303 6 Br s - 424 -1.213303 7 Br s 499 -1.213303 8 Br s - 123 -0.973712 3 Br s 198 -0.973712 4 Br s - 273 -0.973712 5 Br s 348 0.973712 6 Br s - - Vector 291 Occ=0.000000D+00 E= 2.073111D+00 Symmetry=eg - MO Center= -1.3D-12, -3.0D-14, -1.4D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.143322 1 C px 71 -4.143322 2 C px - 124 2.025183 3 Br s 349 2.025183 6 Br s - 216 1.906987 4 Br px 516 -1.906987 8 Br px - 123 -1.857614 3 Br s 348 -1.857614 6 Br s - 199 -1.792735 4 Br s 499 -1.792735 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.073111D+00 Symmetry=eg - MO Center= -1.2D-13, -3.5D-13, -7.4D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.143322 1 C py 72 -4.143322 2 C py - 292 2.387586 5 Br py 442 -2.387586 7 Br py - 274 2.204276 5 Br s 424 2.204276 7 Br s - 273 -2.021888 5 Br s 423 -2.021888 7 Br s - 275 1.888444 5 Br s 425 1.888444 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.094265D+00 Symmetry=a1u - MO Center= 1.7D-13, 4.0D-14, -3.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.606421 1 C f -3 48 0.606421 1 C f 3 - 99 0.606421 2 C f -3 105 0.606421 2 C f 3 - 166 0.538337 3 Br d 2 391 -0.538337 6 Br d 2 - 237 0.466213 4 Br d -2 312 -0.466213 5 Br d -2 - 462 0.466213 7 Br d -2 537 -0.466213 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.117781D+00 Symmetry=a1g - MO Center= -4.0D-13, 1.7D-13, -2.9D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.061950 1 C s 64 7.061950 2 C s - 6 -4.060038 1 C s 63 -4.060038 2 C s - 124 -2.298978 3 Br s 199 -2.298978 4 Br s - 274 -2.298978 5 Br s 349 -2.298978 6 Br s - 424 -2.298978 7 Br s 499 -2.298978 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.167886D+00 Symmetry=eu - MO Center= -7.2D-13, 8.0D-13, -2.8D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.446871 1 C d 2 91 -2.446871 2 C d 2 - 31 -0.950802 1 C d -1 88 0.950802 2 C d -1 - 275 0.884670 5 Br s 425 -0.884670 7 Br s - 142 0.878760 3 Br py 367 0.878760 6 Br py - 217 0.843096 4 Br py 517 0.843096 8 Br py - - Vector 296 Occ=0.000000D+00 E= 2.167886D+00 Symmetry=eu - MO Center= -8.8D-14, 1.5D-13, -1.7D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.446871 1 C d -2 87 -2.446871 2 C d -2 - 291 1.009933 5 Br px 441 1.009933 7 Br px - 33 0.950802 1 C d 1 90 -0.950802 2 C d 1 - 125 0.918044 3 Br s 350 -0.918044 6 Br s - 217 -0.747719 4 Br py 517 -0.747719 8 Br py - - Vector 297 Occ=0.000000D+00 E= 2.182990D+00 Symmetry=eg - MO Center= 3.0D-13, -8.0D-13, 1.5D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.674811 1 C py 72 -6.674811 2 C py - 31 -3.894731 1 C d -1 88 -3.894731 2 C d -1 - 14 2.655377 1 C px 71 -2.655377 2 C px - 18 -2.361138 1 C py 75 2.361138 2 C py - 292 1.690196 5 Br py 442 -1.690196 7 Br py - - Vector 298 Occ=0.000000D+00 E= 2.182990D+00 Symmetry=eg - MO Center= 9.1D-13, 1.6D-13, 2.0D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.674811 1 C px 71 -6.674811 2 C px - 33 3.894731 1 C d 1 90 3.894731 2 C d 1 - 15 -2.655377 1 C py 72 2.655377 2 C py - 17 -2.361138 1 C px 74 2.361138 2 C px - 31 1.549404 1 C d -1 88 1.549404 2 C d -1 - - Vector 299 Occ=0.000000D+00 E= 2.201391D+00 Symmetry=a2u - MO Center= -3.1D-13, -2.6D-13, -1.4D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.199107 1 C s 64 -11.199107 2 C s - 16 -5.715645 1 C pz 73 -5.715645 2 C pz - 6 4.595650 1 C s 63 -4.595650 2 C s - 32 3.721301 1 C d 0 89 -3.721301 2 C d 0 - 19 -1.940228 1 C pz 76 -1.940228 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.225605D+00 Symmetry=a2g - MO Center= 4.4D-13, 4.6D-13, 4.2D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.601068 1 C f -3 48 0.601068 1 C f 3 - 99 -0.601068 2 C f -3 105 -0.601068 2 C f 3 - 166 0.374021 3 Br d 2 217 -0.374758 4 Br py - 291 -0.374758 5 Br px 391 0.374021 6 Br d 2 - 441 0.374758 7 Br px 517 0.374758 8 Br py - - Vector 301 Occ=0.000000D+00 E= 2.244582D+00 Symmetry=eu - MO Center= -2.1D-13, -1.5D-13, 9.5D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.472438 1 C d 2 91 -2.472438 2 C d 2 - 31 -1.054949 1 C d -1 88 1.054949 2 C d -1 - 141 0.872906 3 Br px 366 0.872906 6 Br px - 15 -0.832048 1 C py 72 -0.832048 2 C py - 166 0.810568 3 Br d 2 391 -0.810568 6 Br d 2 - - Vector 302 Occ=0.000000D+00 E= 2.244582D+00 Symmetry=eu - MO Center= -4.1D-13, -4.8D-13, -7.4D-16, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.472438 1 C d -2 87 -2.472438 2 C d -2 - 291 1.092700 5 Br px 441 1.092700 7 Br px - 33 1.054949 1 C d 1 90 -1.054949 2 C d 1 - 217 -0.917668 4 Br py 517 -0.917668 8 Br py - 14 -0.832048 1 C px 71 -0.832048 2 C px - - Vector 303 Occ=0.000000D+00 E= 2.291792D+00 Symmetry=a2u - MO Center= -2.2D-13, -1.0D-13, 1.7D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.349057 1 C pz 73 16.349057 2 C pz - 7 -10.671490 1 C s 64 10.671490 2 C s - 6 -6.708565 1 C s 63 6.708565 2 C s - 32 -4.203787 1 C d 0 89 4.203787 2 C d 0 - 124 -2.092639 3 Br s 199 -2.092639 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.304497D+00 Symmetry=eg - MO Center= -8.3D-14, 4.0D-13, 8.3D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.361883 1 C py 31 2.351963 1 C d -1 - 75 -2.361883 2 C py 88 2.351963 2 C d -1 - 15 -2.094765 1 C py 72 2.094765 2 C py - 30 1.511167 1 C d -2 87 1.511167 2 C d -2 - 275 1.354753 5 Br s 425 1.354753 7 Br s - - Vector 305 Occ=0.000000D+00 E= 2.304497D+00 Symmetry=eg - MO Center= -1.1D-13, -4.5D-14, -1.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.361883 1 C px 33 -2.351963 1 C d 1 - 74 -2.361883 2 C px 90 -2.351963 2 C d 1 - 14 -2.094765 1 C px 71 2.094765 2 C px - 34 -1.511167 1 C d 2 91 -1.511167 2 C d 2 - 200 -1.411009 4 Br s 500 -1.411009 8 Br s - - Vector 306 Occ=0.000000D+00 E= 2.325263D+00 Symmetry=a1g - MO Center= -8.2D-13, -1.3D-13, 2.4D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.609976 1 C s 63 3.609976 2 C s - 7 2.796446 1 C s 64 2.796446 2 C s - 16 2.602538 1 C pz 73 -2.602538 2 C pz - 216 1.666129 4 Br px 292 -1.666129 5 Br py - 442 1.666129 7 Br py 516 -1.666129 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.331729D+00 Symmetry=a2u - MO Center= 1.3D-13, -4.7D-13, -1.9D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.371093 1 C s 63 -8.371093 2 C s - 16 -7.722174 1 C pz 73 -7.722174 2 C pz - 32 3.266545 1 C d 0 89 -3.266545 2 C d 0 - 5 -2.729303 1 C s 62 2.729303 2 C s - 7 -2.069911 1 C s 64 2.069911 2 C s - - Vector 308 Occ=0.000000D+00 E= 2.370086D+00 Symmetry=eg - MO Center= 2.5D-13, -1.8D-13, 1.6D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.577262 1 C d 1 90 2.577262 2 C d 1 - 124 -2.241138 3 Br s 349 -2.241138 6 Br s - 14 -2.142048 1 C px 71 2.142048 2 C px - 125 -2.108832 3 Br s 350 -2.108832 6 Br s - 31 2.046963 1 C d -1 88 2.046963 2 C d -1 - - Vector 309 Occ=0.000000D+00 E= 2.370086D+00 Symmetry=eg - MO Center= -5.8D-14, 2.9D-13, 9.1D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.577262 1 C d -1 88 2.577262 2 C d -1 - 292 2.448636 5 Br py 442 -2.448636 7 Br py - 216 2.212646 4 Br px 516 -2.212646 8 Br px - 15 2.142048 1 C py 72 -2.142048 2 C py - 274 2.069387 5 Br s 424 2.069387 7 Br s - - Vector 310 Occ=0.000000D+00 E= 2.456174D+00 Symmetry=eu - MO Center= 5.4D-13, -1.8D-13, -2.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.541041 1 C px 71 2.541041 2 C px - 30 2.439621 1 C d -2 87 -2.439621 2 C d -2 - 125 1.904831 3 Br s 350 -1.904831 6 Br s - 124 1.805019 3 Br s 349 -1.805019 6 Br s - 15 -1.705484 1 C py 72 -1.705484 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.456174D+00 Symmetry=eu - MO Center= 1.7D-13, 8.7D-14, 9.9D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.541041 1 C py 72 2.541041 2 C py - 34 2.439621 1 C d 2 91 -2.439621 2 C d 2 - 275 1.837032 5 Br s 425 -1.837032 7 Br s - 274 1.740773 5 Br s 424 -1.740773 7 Br s - 14 1.705484 1 C px 71 1.705484 2 C px - - Vector 312 Occ=0.000000D+00 E= 2.502313D+00 Symmetry=eg - MO Center= -1.3D-13, 2.1D-13, 4.2D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.793649 1 C px 71 -2.793649 2 C px - 15 -2.659201 1 C py 72 2.659201 2 C py - 125 2.296830 3 Br s 350 2.296830 6 Br s - 124 2.232247 3 Br s 349 2.232247 6 Br s - 30 1.902339 1 C d -2 87 1.902339 2 C d -2 - - Vector 313 Occ=0.000000D+00 E= 2.502313D+00 Symmetry=eg - MO Center= -1.4D-12, 1.2D-13, -2.5D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.793649 1 C py 72 -2.793649 2 C py - 14 2.659201 1 C px 71 -2.659201 2 C px - 292 2.258515 5 Br py 442 -2.258515 7 Br py - 216 2.194810 4 Br px 516 -2.194810 8 Br px - 275 2.017429 5 Br s 425 2.017429 7 Br s - - Vector 314 Occ=0.000000D+00 E= 2.517342D+00 Symmetry=a1g - MO Center= 1.2D-13, -7.0D-14, 3.4D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.705921 1 C s 63 3.705921 2 C s - 32 -2.786359 1 C d 0 89 -2.786359 2 C d 0 - 16 2.732007 1 C pz 73 -2.732007 2 C pz - 13 -1.850106 1 C pz 70 1.850106 2 C pz - 19 1.236739 1 C pz 76 -1.236739 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.550633D+00 Symmetry=a1g - MO Center= -7.0D-13, 4.6D-13, -1.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.648191 1 C s 63 6.648191 2 C s - 16 2.761859 1 C pz 73 -2.761859 2 C pz - 5 -2.743805 1 C s 62 -2.743805 2 C s - 7 2.316741 1 C s 64 2.316741 2 C s - 32 -1.908591 1 C d 0 89 -1.908591 2 C d 0 - - Vector 316 Occ=0.000000D+00 E= 2.558518D+00 Symmetry=eu - MO Center= -1.4D-14, -2.1D-12, -3.6D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.712238 1 C px 71 5.712238 2 C px - 125 4.128567 3 Br s 350 -4.128567 6 Br s - 15 -3.846817 1 C py 72 -3.846817 2 C py - 142 -3.218106 3 Br py 367 -3.218106 6 Br py - 124 3.089959 3 Br s 141 3.099935 3 Br px - - Vector 317 Occ=0.000000D+00 E= 2.558518D+00 Symmetry=eu - MO Center= -1.2D-12, -1.2D-12, -1.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.712238 1 C py 72 5.712238 2 C py - 292 4.194903 5 Br py 442 4.194903 7 Br py - 275 3.978283 5 Br s 425 -3.978283 7 Br s - 14 3.846817 1 C px 71 3.846817 2 C px - 216 3.390243 4 Br px 516 3.390243 8 Br px - - Vector 318 Occ=0.000000D+00 E= 2.563839D+00 Symmetry=a1u - MO Center= 3.6D-13, -1.4D-12, -1.2D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.240056 3 Br g 2 412 -0.240056 6 Br g 2 - 258 0.207894 4 Br g -2 333 -0.207894 5 Br g -2 - 483 0.207894 7 Br g -2 558 -0.207894 8 Br g -2 - 167 0.195448 3 Br f -3 173 0.195448 3 Br f 3 - 242 0.195448 4 Br f -3 248 0.195448 4 Br f 3 - - Vector 319 Occ=0.000000D+00 E= 2.583289D+00 Symmetry=eu - MO Center= 5.3D-13, 2.3D-13, 1.8D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.678223 1 C px 71 1.678223 2 C px - 125 1.651062 3 Br s 350 -1.651062 6 Br s - 142 -1.164808 3 Br py 367 -1.164808 6 Br py - 141 1.137886 3 Br px 366 1.137886 6 Br px - 15 -1.130491 1 C py 72 -1.130491 2 C py - - Vector 320 Occ=0.000000D+00 E= 2.583289D+00 Symmetry=eu - MO Center= 2.3D-13, -3.5D-13, 7.2D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.678223 1 C py 72 1.678223 2 C py - 275 1.590850 5 Br s 425 -1.590850 7 Br s - 292 1.523778 5 Br py 442 1.523778 7 Br py - 200 -1.268873 4 Br s 500 1.268873 8 Br s - 216 1.225604 4 Br px 516 1.225604 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.606052D+00 Symmetry=a2g - MO Center= -2.0D-13, -3.5D-14, 6.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.262854 3 Br g 2 412 0.262854 6 Br g 2 - 258 0.227638 4 Br g -2 333 -0.227638 5 Br g -2 - 483 -0.227638 7 Br g -2 558 0.227638 8 Br g -2 - 181 0.194497 3 Br g -4 406 0.194497 6 Br g -4 - 264 0.168439 4 Br g 4 339 -0.168439 5 Br g 4 - - Vector 322 Occ=0.000000D+00 E= 2.616900D+00 Symmetry=eg - MO Center= 9.3D-13, 2.9D-12, 2.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.118619 1 C px 71 -3.118619 2 C px - 216 2.112586 4 Br px 516 -2.112586 8 Br px - 199 -1.794524 4 Br s 499 -1.794524 8 Br s - 198 1.576698 4 Br s 200 -1.573791 4 Br s - 498 1.576698 8 Br s 500 -1.573791 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.616900D+00 Symmetry=eg - MO Center= -1.3D-13, -2.8D-14, -7.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.118619 1 C py 72 -3.118619 2 C py - 292 2.077765 5 Br py 442 -2.077765 7 Br py - 274 1.766069 5 Br s 424 1.766069 7 Br s - 273 -1.551696 5 Br s 275 1.548836 5 Br s - 423 -1.551696 7 Br s 425 1.548836 7 Br s - - Vector 324 Occ=0.000000D+00 E= 2.623837D+00 Symmetry=a1g - MO Center= -5.6D-13, -3.0D-14, -3.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.720301 1 C s 62 0.720301 2 C s - 6 -0.638566 1 C s 63 -0.638566 2 C s - 7 -0.426217 1 C s 64 -0.426217 2 C s - 10 -0.292392 1 C pz 67 0.292392 2 C pz - 32 -0.276396 1 C d 0 89 -0.276396 2 C d 0 - - Vector 325 Occ=0.000000D+00 E= 2.628918D+00 Symmetry=a1u - MO Center= 4.8D-14, -6.7D-14, -6.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.261263 4 Br g -1 336 -0.261263 5 Br g 1 - 486 0.261263 7 Br g 1 559 -0.261263 8 Br g -1 - 172 0.238209 3 Br f 2 397 0.238209 6 Br f 2 - 243 0.206295 4 Br f -2 318 -0.206295 5 Br f -2 - 468 -0.206295 7 Br f -2 543 0.206295 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.644903D+00 Symmetry=a2u - MO Center= 1.6D-13, 1.4D-13, -1.4D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.321231 1 C pz 73 9.321231 2 C pz - 7 -4.246234 1 C s 64 4.246234 2 C s - 32 -3.301271 1 C d 0 89 3.301271 2 C d 0 - 216 2.102901 4 Br px 292 -2.102901 5 Br py - 442 -2.102901 7 Br py 516 2.102901 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.648237D+00 Symmetry=eu - MO Center= -3.4D-12, -5.1D-12, -7.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.423109 1 C px 71 1.423109 2 C px - 15 -0.958621 1 C py 72 -0.958621 2 C py - 124 0.918583 3 Br s 349 -0.918583 6 Br s - 123 -0.723940 3 Br s 348 0.723940 6 Br s - 141 0.702285 3 Br px 142 -0.703292 3 Br py - - Vector 328 Occ=0.000000D+00 E= 2.648237D+00 Symmetry=eu - MO Center= 6.9D-14, 3.6D-13, -3.6D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.423109 1 C py 72 1.423109 2 C py - 14 0.958621 1 C px 71 0.958621 2 C px - 292 0.925334 5 Br py 442 0.925334 7 Br py - 274 0.885088 5 Br s 424 -0.885088 7 Br s - 216 0.738427 4 Br px 516 0.738427 8 Br px - - Vector 329 Occ=0.000000D+00 E= 2.653851D+00 Symmetry=eg - MO Center= 3.4D-13, 2.5D-12, -1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.466904 1 C px 74 -0.466904 2 C px - 199 -0.416206 4 Br s 499 -0.416206 8 Br s - 14 0.368147 1 C px 71 -0.368147 2 C px - 200 -0.367845 4 Br s 500 -0.367845 8 Br s - 216 0.358187 4 Br px 516 -0.358187 8 Br px - - Vector 330 Occ=0.000000D+00 E= 2.653851D+00 Symmetry=eg - MO Center= -1.5D-12, 2.8D-13, -2.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.466904 1 C py 75 -0.466904 2 C py - 15 0.368147 1 C py 72 -0.368147 2 C py - 274 0.364582 5 Br s 424 0.364582 7 Br s - 124 -0.356307 3 Br s 349 -0.356307 6 Br s - 30 -0.341482 1 C d -2 87 -0.341482 2 C d -2 - - Vector 331 Occ=0.000000D+00 E= 2.655076D+00 Symmetry=a2g - MO Center= -2.3D-12, 4.2D-14, -3.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.227836 4 Br g -1 336 -0.227836 5 Br g 1 - 486 -0.227836 7 Br g 1 559 0.227836 8 Br g -1 - 244 -0.192165 4 Br f -1 321 0.192165 5 Br f 1 - 471 -0.192165 7 Br f 1 544 0.192165 8 Br f -1 - 184 -0.166787 3 Br g -1 186 0.166787 3 Br g 1 - - Vector 332 Occ=0.000000D+00 E= 2.656344D+00 Symmetry=eg - MO Center= -1.0D-12, 6.1D-15, 1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.660673 1 C px 71 -0.660673 2 C px - 15 0.593775 1 C py 72 -0.593775 2 C py - 200 -0.322555 4 Br s 500 -0.322555 8 Br s - 275 0.303286 5 Br s 425 0.303286 7 Br s - 172 -0.293098 3 Br f 2 397 0.293098 6 Br f 2 - - Vector 333 Occ=0.000000D+00 E= 2.656344D+00 Symmetry=eg - MO Center= -3.5D-12, 3.8D-14, -8.5D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.660673 1 C py 72 -0.660673 2 C py - 14 -0.593775 1 C px 71 0.593775 2 C px - 125 -0.361329 3 Br s 350 -0.361329 6 Br s - 170 0.286150 3 Br f 0 395 -0.286150 6 Br f 0 - 185 -0.280647 3 Br g 0 410 -0.280647 6 Br g 0 - - Vector 334 Occ=0.000000D+00 E= 2.659185D+00 Symmetry=a1g - MO Center= -2.3D-12, -3.8D-12, -1.2D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.479128 1 C s 64 0.479128 2 C s - 32 0.475621 1 C d 0 89 0.475621 2 C d 0 - 5 -0.368667 1 C s 62 -0.368667 2 C s - 185 0.314569 3 Br g 0 260 0.314569 4 Br g 0 - 335 0.314569 5 Br g 0 410 0.314569 6 Br g 0 - - Vector 335 Occ=0.000000D+00 E= 2.659358D+00 Symmetry=eu - MO Center= 4.8D-14, 7.7D-13, 2.9D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998263 1 C px 71 0.998263 2 C px - 124 0.723799 3 Br s 349 -0.723799 6 Br s - 30 0.686491 1 C d -2 87 -0.686491 2 C d -2 - 15 -0.672450 1 C py 72 -0.672450 2 C py - 125 0.625334 3 Br s 350 -0.625334 6 Br s - - Vector 336 Occ=0.000000D+00 E= 2.659358D+00 Symmetry=eu - MO Center= 2.8D-12, 2.7D-12, 4.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.998263 1 C py 72 0.998263 2 C py - 292 0.782420 5 Br py 442 0.782420 7 Br py - 274 0.697404 5 Br s 424 -0.697404 7 Br s - 34 0.686491 1 C d 2 91 -0.686491 2 C d 2 - 14 0.672450 1 C px 71 0.672450 2 C px - - Vector 337 Occ=0.000000D+00 E= 2.667690D+00 Symmetry=eg - MO Center= 7.3D-13, 1.4D-12, 2.1D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.301559 1 C py 75 -0.301559 2 C py - 259 -0.262302 4 Br g -1 559 -0.262302 8 Br g -1 - 335 0.222643 5 Br g 0 485 0.222643 7 Br g 0 - 244 0.202885 4 Br f -1 544 -0.202885 8 Br f -1 - 186 0.199363 3 Br g 1 411 0.199363 6 Br g 1 - - Vector 338 Occ=0.000000D+00 E= 2.667690D+00 Symmetry=eg - MO Center= 1.6D-13, -2.5D-12, -1.8D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.301559 1 C px 74 -0.301559 2 C px - 336 0.266506 5 Br g 1 486 0.266506 7 Br g 1 - 260 -0.220116 4 Br g 0 560 -0.220116 8 Br g 0 - 321 -0.206177 5 Br f 1 471 0.206177 7 Br f 1 - 184 -0.195381 3 Br g -1 409 -0.195381 6 Br g -1 - - Vector 339 Occ=0.000000D+00 E= 2.674118D+00 Symmetry=a1u - MO Center= 3.6D-12, 2.3D-12, -2.6D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.209415 3 Br g 2 412 -0.209415 6 Br g 2 - 244 -0.198207 4 Br f -1 321 0.198207 5 Br f 1 - 471 0.198207 7 Br f 1 544 -0.198207 8 Br f -1 - 258 0.181359 4 Br g -2 333 -0.181359 5 Br g -2 - 483 0.181359 7 Br g -2 558 -0.181359 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.683336D+00 Symmetry=a2g - MO Center= 3.6D-13, 2.9D-13, 3.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.285132 4 Br g -1 336 -0.285132 5 Br g 1 - 486 -0.285132 7 Br g 1 559 0.285132 8 Br g -1 - 184 -0.208731 3 Br g -1 186 0.208731 3 Br g 1 - 409 -0.208731 6 Br g -1 411 0.208731 6 Br g 1 - 187 -0.194454 3 Br g 2 412 -0.194454 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.686241D+00 Symmetry=a2u - MO Center= 6.8D-13, 4.6D-13, 1.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.049641 1 C s 64 -3.049641 2 C s - 6 -1.328314 1 C s 63 1.328314 2 C s - 16 -1.207774 1 C pz 73 -1.207774 2 C pz - 5 0.618530 1 C s 62 -0.618530 2 C s - 170 0.344153 3 Br f 0 245 0.344153 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.687908D+00 Symmetry=eu - MO Center= 1.6D-12, -1.6D-13, 1.2D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.723443 5 Br s 425 -2.723443 7 Br s - 200 -2.172207 4 Br s 500 2.172207 8 Br s - 15 2.127768 1 C py 72 2.127768 2 C py - 292 1.894187 5 Br py 442 1.894187 7 Br py - 216 1.533934 4 Br px 516 1.533934 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.687908D+00 Symmetry=eu - MO Center= -4.1D-13, 2.4D-12, 2.0D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.826504 3 Br s 350 -2.826504 6 Br s - 14 2.127768 1 C px 71 2.127768 2 C px - 200 -1.890637 4 Br s 500 1.890637 8 Br s - 142 -1.455191 3 Br py 367 -1.455191 6 Br py - 15 -1.433279 1 C py 72 -1.433279 2 C py - - Vector 344 Occ=0.000000D+00 E= 2.699649D+00 Symmetry=eu - MO Center= -8.4D-14, 2.6D-13, -8.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.616115 1 C px 71 0.616115 2 C px - 33 -0.572051 1 C d 1 90 0.572051 2 C d 1 - 125 0.499504 3 Br s 350 -0.499504 6 Br s - 15 -0.415011 1 C py 72 -0.415011 2 C py - 31 -0.385330 1 C d -1 88 0.385330 2 C d -1 - - Vector 345 Occ=0.000000D+00 E= 2.699649D+00 Symmetry=eu - MO Center= 3.4D-13, -7.2D-14, -5.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.616115 1 C py 72 0.616115 2 C py - 31 0.572051 1 C d -1 88 -0.572051 2 C d -1 - 275 0.481294 5 Br s 425 -0.481294 7 Br s - 292 0.437791 5 Br py 442 0.437791 7 Br py - 14 0.415011 1 C px 71 0.415011 2 C px - - Vector 346 Occ=0.000000D+00 E= 2.700737D+00 Symmetry=a2u - MO Center= 7.8D-13, 9.8D-13, -1.3D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.405295 1 C pz 73 2.405295 2 C pz - 124 -1.048808 3 Br s 199 -1.048808 4 Br s - 274 -1.048808 5 Br s 349 1.048808 6 Br s - 424 1.048808 7 Br s 499 1.048808 8 Br s - 6 1.025663 1 C s 63 -1.025663 2 C s - - Vector 347 Occ=0.000000D+00 E= 2.715689D+00 Symmetry=a1u - MO Center= -7.8D-12, 1.7D-11, 5.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.408791 4 Br f -1 321 -0.408791 5 Br f 1 - 471 -0.408791 7 Br f 1 544 0.408791 8 Br f -1 - 169 -0.299256 3 Br f -1 171 0.299256 3 Br f 1 - 394 -0.299256 6 Br f -1 396 0.299256 6 Br f 1 - 251 -0.255667 4 Br f -1 328 0.255667 5 Br f 1 - - Vector 348 Occ=0.000000D+00 E= 2.717412D+00 Symmetry=eg - MO Center= -5.6D-12, -9.9D-12, 1.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.298235 1 C px 71 -1.298235 2 C px - 17 -1.271802 1 C px 74 1.271802 2 C px - 15 -0.863095 1 C py 72 0.863095 2 C py - 18 0.845521 1 C py 75 -0.845521 2 C py - 30 0.564907 1 C d -2 87 0.564907 2 C d -2 - - Vector 349 Occ=0.000000D+00 E= 2.717412D+00 Symmetry=eg - MO Center= 1.3D-11, -9.0D-12, 4.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.298235 1 C py 72 -1.298235 2 C py - 18 -1.271802 1 C py 75 1.271802 2 C py - 14 0.863095 1 C px 71 -0.863095 2 C px - 17 -0.845521 1 C px 74 0.845521 2 C px - 292 0.592564 5 Br py 442 -0.592564 7 Br py - - Vector 350 Occ=0.000000D+00 E= 2.752998D+00 Symmetry=a1g - MO Center= 1.0D-10, 2.2D-11, -1.5D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.304685 1 C s 64 4.304685 2 C s - 16 1.971202 1 C pz 73 -1.971202 2 C pz - 6 1.878458 1 C s 63 1.878458 2 C s - 125 -1.793889 3 Br s 200 -1.793889 4 Br s - 275 -1.793889 5 Br s 350 -1.793889 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.753722D+00 Symmetry=eu - MO Center= -5.9D-11, 4.1D-11, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.614327 3 Br s 350 -2.614327 6 Br s - 14 2.084800 1 C px 71 2.084800 2 C px - 200 -1.748728 4 Br s 500 1.748728 8 Br s - 30 1.613010 1 C d -2 87 -1.613010 2 C d -2 - 15 -1.404315 1 C py 72 -1.404315 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.753722D+00 Symmetry=eu - MO Center= -4.1D-11, -6.4D-11, 1.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.519011 5 Br s 425 -2.519011 7 Br s - 15 2.084800 1 C py 72 2.084800 2 C py - 200 -2.009136 4 Br s 500 2.009136 8 Br s - 292 1.675378 5 Br py 442 1.675378 7 Br py - 34 1.613010 1 C d 2 91 -1.613010 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.758272D+00 Symmetry=eg - MO Center= -1.0D-12, -4.8D-13, 2.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.755518 4 Br s 499 0.755518 8 Br s - 33 0.713237 1 C d 1 90 0.713237 2 C d 1 - 200 -0.574784 4 Br s 274 -0.572857 5 Br s - 424 -0.572857 7 Br s 500 -0.574784 8 Br s - 17 0.527330 1 C px 74 -0.527330 2 C px - - Vector 354 Occ=0.000000D+00 E= 2.758272D+00 Symmetry=eg - MO Center= -1.7D-12, 3.2D-13, 1.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 -0.766938 3 Br s 349 -0.766938 6 Br s - 31 0.713237 1 C d -1 88 0.713237 2 C d -1 - 125 0.583471 3 Br s 350 0.583471 6 Br s - 274 0.541658 5 Br s 424 0.541658 7 Br s - 18 -0.527330 1 C py 75 0.527330 2 C py - - Vector 355 Occ=0.000000D+00 E= 2.763761D+00 Symmetry=eu - MO Center= 4.9D-14, 6.1D-15, -1.3D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 -0.361260 5 Br f 0 470 -0.361260 7 Br f 0 - 243 0.346112 4 Br f -2 543 0.346112 8 Br f -2 - 275 0.339365 5 Br s 425 -0.339365 7 Br s - 322 0.325364 5 Br f 2 472 0.325364 7 Br f 2 - 318 -0.302332 5 Br f -2 468 -0.302332 7 Br f -2 - - Vector 356 Occ=0.000000D+00 E= 2.763761D+00 Symmetry=eu - MO Center= 4.7D-13, 3.7D-13, -2.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.449323 3 Br f -2 393 0.449323 6 Br f -2 - 170 -0.374931 3 Br f 0 247 0.375344 4 Br f 2 - 395 -0.374931 6 Br f 0 547 0.375344 8 Br f 2 - 125 0.352207 3 Br s 350 -0.352207 6 Br s - 143 -0.297818 3 Br pz 368 -0.297818 6 Br pz - - Vector 357 Occ=0.000000D+00 E= 2.774115D+00 Symmetry=eg - MO Center= -1.2D-13, -4.7D-13, 2.8D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.743095 4 Br s 500 2.743095 8 Br s - 17 -2.471673 1 C px 74 2.471673 2 C px - 125 -2.311004 3 Br s 350 -2.311004 6 Br s - 33 2.158024 1 C d 1 90 2.158024 2 C d 1 - 14 -2.016770 1 C px 71 2.016770 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.774115D+00 Symmetry=eg - MO Center= 1.8D-13, 1.3D-13, 1.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.917986 5 Br s 425 2.917986 7 Br s - 18 2.471673 1 C py 75 -2.471673 2 C py - 31 2.158024 1 C d -1 88 2.158024 2 C d -1 - 15 2.016770 1 C py 72 -2.016770 2 C py - 292 1.950163 5 Br py 442 -1.950163 7 Br py - - Vector 359 Occ=0.000000D+00 E= 2.777009D+00 Symmetry=a2u - MO Center= 1.2D-13, -2.4D-14, 2.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.408292 1 C pz 73 2.408292 2 C pz - 125 -1.361298 3 Br s 200 -1.361298 4 Br s - 275 -1.361298 5 Br s 350 1.361298 6 Br s - 425 1.361298 7 Br s 500 1.361298 8 Br s - 7 1.047525 1 C s 64 -1.047525 2 C s - - Vector 360 Occ=0.000000D+00 E= 2.794271D+00 Symmetry=eg - MO Center= 3.7D-13, 2.3D-13, -1.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.110638 1 C px 71 -1.110638 2 C px - 17 -0.973446 1 C px 74 0.973446 2 C px - 199 -0.840581 4 Br s 499 -0.840581 8 Br s - 124 0.723661 3 Br s 349 0.723661 6 Br s - 198 0.578441 4 Br s 498 0.578441 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.794271D+00 Symmetry=eg - MO Center= 1.2D-13, -2.0D-15, -4.6D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.110638 1 C py 72 -1.110638 2 C py - 18 -0.973446 1 C py 75 0.973446 2 C py - 274 0.903116 5 Br s 424 0.903116 7 Br s - 273 -0.621474 5 Br s 423 -0.621474 7 Br s - 124 -0.552814 3 Br s 349 -0.552814 6 Br s - - Vector 362 Occ=0.000000D+00 E= 2.809692D+00 Symmetry=a1g - MO Center= 9.8D-13, 2.5D-13, 1.9D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.085537 1 C s 64 3.085537 2 C s - 125 -1.246170 3 Br s 200 -1.246170 4 Br s - 275 -1.246170 5 Br s 350 -1.246170 6 Br s - 425 -1.246170 7 Br s 500 -1.246170 8 Br s - 16 1.025224 1 C pz 73 -1.025224 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.825911D+00 Symmetry=eu - MO Center= 1.2D-13, 2.1D-13, 3.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.702754 1 C py 72 1.702754 2 C py - 34 -1.507047 1 C d 2 91 1.507047 2 C d 2 - 275 1.317377 5 Br s 425 -1.317377 7 Br s - 14 1.146979 1 C px 71 1.146979 2 C px - 200 -1.050731 4 Br s 500 1.050731 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.825911D+00 Symmetry=eu - MO Center= 2.6D-13, -3.2D-13, 6.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.702754 1 C px 71 1.702754 2 C px - 30 -1.507047 1 C d -2 87 1.507047 2 C d -2 - 125 1.367228 3 Br s 350 -1.367228 6 Br s - 15 -1.146979 1 C py 72 -1.146979 2 C py - 291 -0.981793 5 Br px 441 -0.981793 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.836508D+00 Symmetry=a1u - MO Center= -8.6D-11, -1.5D-10, -3.8D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.443650 3 Br f 2 397 0.443650 6 Br f 2 - 243 0.384212 4 Br f -2 318 -0.384212 5 Br f -2 - 468 -0.384212 7 Br f -2 543 0.384212 8 Br f -2 - 179 -0.293756 3 Br f 2 404 -0.293756 6 Br f 2 - 250 -0.254400 4 Br f -2 325 0.254400 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.839857D+00 Symmetry=eg - MO Center= 3.8D-13, -3.0D-13, -1.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.842055 1 C py 72 -2.842055 2 C py - 31 -1.656574 1 C d -1 88 -1.656574 2 C d -1 - 14 1.599537 1 C px 71 -1.599537 2 C px - 34 1.579405 1 C d 2 91 1.579405 2 C d 2 - 293 -1.036787 5 Br pz 443 1.036787 7 Br pz - - Vector 367 Occ=0.000000D+00 E= 2.839857D+00 Symmetry=eg - MO Center= 8.4D-11, 1.5D-10, -7.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.842055 1 C px 71 -2.842055 2 C px - 33 1.656574 1 C d 1 90 1.656574 2 C d 1 - 15 -1.599537 1 C py 72 1.599537 2 C py - 30 1.579405 1 C d -2 87 1.579405 2 C d -2 - 143 -1.030708 3 Br pz 368 1.030708 6 Br pz - - Vector 368 Occ=0.000000D+00 E= 2.848159D+00 Symmetry=a2g - MO Center= -2.8D-13, -7.2D-14, 3.8D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.383413 3 Br f 2 397 -0.383413 6 Br f 2 - 243 0.332045 4 Br f -2 318 -0.332045 5 Br f -2 - 468 0.332045 7 Br f -2 543 -0.332045 8 Br f -2 - 244 -0.279843 4 Br f -1 321 0.279843 5 Br f 1 - 471 -0.279843 7 Br f 1 544 0.279843 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.860465D+00 Symmetry=a2u - MO Center= 3.5D-13, -9.8D-13, 9.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.176770 1 C pz 73 17.176770 2 C pz - 7 -13.101857 1 C s 64 13.101857 2 C s - 32 -4.891342 1 C d 0 89 4.891342 2 C d 0 - 6 -4.625370 1 C s 63 4.625370 2 C s - 124 -2.117130 3 Br s 199 -2.117130 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.882507D+00 Symmetry=eu - MO Center= 1.2D-12, 1.5D-13, 3.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.866152 1 C py 72 3.866152 2 C py - 275 3.810685 5 Br s 425 -3.810685 7 Br s - 292 3.186468 5 Br py 442 3.186468 7 Br py - 200 -3.039379 4 Br s 500 3.039379 8 Br s - 14 2.604254 1 C px 71 2.604254 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.882507D+00 Symmetry=eu - MO Center= 7.7D-13, 1.1D-12, 6.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.954887 3 Br s 350 -3.954887 6 Br s - 14 3.866152 1 C px 71 3.866152 2 C px - 200 -2.645414 4 Br s 500 2.645414 8 Br s - 15 -2.604254 1 C py 72 -2.604254 2 C py - 142 -2.435767 3 Br py 367 -2.435767 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.884485D+00 Symmetry=eu - MO Center= 5.8D-13, 7.4D-14, 9.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.395618 1 C py 72 2.395618 2 C py - 275 2.389433 5 Br s 425 -2.389433 7 Br s - 200 -1.905792 4 Br s 500 1.905792 8 Br s - 292 1.725208 5 Br py 442 1.725208 7 Br py - 14 1.613689 1 C px 71 1.613689 2 C px - - Vector 373 Occ=0.000000D+00 E= 2.884485D+00 Symmetry=eu - MO Center= 1.7D-12, 1.5D-12, 4.6D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.479849 3 Br s 350 -2.479849 6 Br s - 14 2.395618 1 C px 71 2.395618 2 C px - 200 -1.658770 4 Br s 500 1.658770 8 Br s - 15 -1.613689 1 C py 72 -1.613689 2 C py - 142 -1.338575 3 Br py 367 -1.338575 6 Br py - - Vector 374 Occ=0.000000D+00 E= 2.898913D+00 Symmetry=eg - MO Center= -5.5D-14, -1.6D-12, -3.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.289488 1 C px 71 -1.289488 2 C px - 125 1.235584 3 Br s 350 1.235584 6 Br s - 200 -1.097551 4 Br s 500 -1.097551 8 Br s - 216 0.860865 4 Br px 516 -0.860865 8 Br px - 142 -0.755422 3 Br py 367 0.755422 6 Br py - - Vector 375 Occ=0.000000D+00 E= 2.898913D+00 Symmetry=eg - MO Center= -7.2D-13, -1.4D-13, 7.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.347036 5 Br s 425 1.347036 7 Br s - 15 1.289488 1 C py 72 -1.289488 2 C py - 292 1.080123 5 Br py 442 -1.080123 7 Br py - 200 -0.793058 4 Br s 500 -0.793058 8 Br s - 216 0.657473 4 Br px 516 -0.657473 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.936233D+00 Symmetry=a2g - MO Center= -4.2D-13, 6.7D-14, 1.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.347389 3 Br f 2 397 -0.347389 6 Br f 2 - 243 0.300847 4 Br f -2 318 -0.300847 5 Br f -2 - 468 0.300847 7 Br f -2 543 -0.300847 8 Br f -2 - 244 0.267615 4 Br f -1 321 -0.267615 5 Br f 1 - 471 0.267615 7 Br f 1 544 -0.267615 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.940842D+00 Symmetry=a1g - MO Center= -3.6D-13, 3.0D-13, -8.5D-13, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 2.961560 1 C d 0 89 2.961560 2 C d 0 - 6 -1.767174 1 C s 63 -1.767174 2 C s - 16 -1.318817 1 C pz 73 1.318817 2 C pz - 45 -0.798857 1 C f 0 102 0.798857 2 C f 0 - 124 0.756004 3 Br s 199 0.756004 4 Br s - - Vector 378 Occ=0.000000D+00 E= 2.952693D+00 Symmetry=a2u - MO Center= 2.9D-13, 1.6D-14, 1.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.992032 1 C pz 73 4.992032 2 C pz - 7 3.338321 1 C s 64 -3.338321 2 C s - 6 -2.349698 1 C s 63 2.349698 2 C s - 32 -1.946093 1 C d 0 89 1.946093 2 C d 0 - 216 1.439256 4 Br px 292 -1.439256 5 Br py - - Vector 379 Occ=0.000000D+00 E= 2.999881D+00 Symmetry=eu - MO Center= 8.1D-13, 2.9D-12, 8.3D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.874173 1 C px 71 3.874173 2 C px - 15 -2.627824 1 C py 72 -2.627824 2 C py - 125 2.597946 3 Br s 350 -2.597946 6 Br s - 142 -2.095908 3 Br py 367 -2.095908 6 Br py - 141 2.084539 3 Br px 366 2.084539 6 Br px - - Vector 380 Occ=0.000000D+00 E= 2.999881D+00 Symmetry=eu - MO Center= 6.9D-13, -3.6D-13, 4.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.874173 1 C py 72 3.874173 2 C py - 292 2.750049 5 Br py 442 2.750049 7 Br py - 14 2.627824 1 C px 71 2.627824 2 C px - 275 2.498884 5 Br s 425 -2.498884 7 Br s - 216 2.206329 4 Br px 516 2.206329 8 Br px - - Vector 381 Occ=0.000000D+00 E= 3.025606D+00 Symmetry=eg - MO Center= 3.0D-13, -3.8D-12, -8.6D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.124696 1 C px 71 -9.124696 2 C px - 216 4.013867 4 Br px 516 -4.013867 8 Br px - 200 -3.818136 4 Br s 500 -3.818136 8 Br s - 125 3.373521 3 Br s 350 3.373521 6 Br s - 199 -2.949074 4 Br s 499 -2.949074 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.025606D+00 Symmetry=eg - MO Center= -8.3D-13, -2.1D-12, 1.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.124696 1 C py 72 -9.124696 2 C py - 292 4.383826 5 Br py 442 -4.383826 7 Br py - 275 4.152105 5 Br s 425 4.152105 7 Br s - 274 3.207027 5 Br s 424 3.207027 7 Br s - 273 -2.695610 5 Br s 423 -2.695610 7 Br s - - Vector 383 Occ=0.000000D+00 E= 3.077523D+00 Symmetry=a1u - MO Center= -4.9D-14, -2.1D-13, -4.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.289738 4 Br py 285 0.289738 5 Br px - 435 0.289738 7 Br px 511 0.289738 8 Br py - 167 0.277495 3 Br f -3 173 0.277495 3 Br f 3 - 242 0.277495 4 Br f -3 248 0.277495 4 Br f 3 - 317 0.277495 5 Br f -3 323 0.277495 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.119935D+00 Symmetry=a1g - MO Center= 6.0D-14, -8.5D-15, 5.9D-15, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.193789 1 C pz 73 -2.193789 2 C pz - 6 1.933406 1 C s 63 1.933406 2 C s - 13 -1.305944 1 C pz 70 1.305944 2 C pz - 32 -0.423814 1 C d 0 89 -0.423814 2 C d 0 - 45 0.418287 1 C f 0 102 -0.418287 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.128519D+00 Symmetry=eu - MO Center= 1.3D-13, 1.1D-13, -4.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.800274 1 C px 71 10.800274 2 C px - 125 6.069696 3 Br s 350 -6.069696 6 Br s - 216 5.876727 4 Br px 516 5.876727 8 Br px - 30 5.461106 1 C d -2 87 -5.461106 2 C d -2 - 124 5.223300 3 Br s 200 -5.209249 4 Br s - - Vector 386 Occ=0.000000D+00 E= 3.128519D+00 Symmetry=eu - MO Center= -2.5D-12, 3.0D-13, -1.8D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.800274 1 C py 72 10.800274 2 C py - 292 7.342777 5 Br py 442 7.342777 7 Br py - 275 6.511902 5 Br s 425 -6.511902 7 Br s - 274 5.603842 5 Br s 424 -5.603842 7 Br s - 34 5.461106 1 C d 2 91 -5.461106 2 C d 2 - - Vector 387 Occ=0.000000D+00 E= 3.175104D+00 Symmetry=a2u - MO Center= 1.8D-13, 1.2D-12, 1.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 12.630033 1 C s 64 -12.630033 2 C s - 16 -4.542765 1 C pz 73 -4.542765 2 C pz - 6 3.724829 1 C s 63 -3.724829 2 C s - 5 -2.113102 1 C s 62 2.113102 2 C s - 32 1.745137 1 C d 0 89 -1.745137 2 C d 0 - - Vector 388 Occ=0.000000D+00 E= 3.179876D+00 Symmetry=eg - MO Center= 2.1D-12, 8.0D-13, 3.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.976173 1 C px 71 -8.976173 2 C px - 216 3.703555 4 Br px 516 -3.703555 8 Br px - 200 -3.493866 4 Br s 500 -3.493866 8 Br s - 199 -2.653533 4 Br s 499 -2.653533 8 Br s - 125 2.499457 3 Br s 350 2.499457 6 Br s - - Vector 389 Occ=0.000000D+00 E= 3.179876D+00 Symmetry=eg - MO Center= 1.6D-13, 3.7D-13, -9.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.976173 1 C py 72 -8.976173 2 C py - 292 3.664669 5 Br py 442 -3.664669 7 Br py - 275 3.460247 5 Br s 425 3.460247 7 Br s - 274 2.627999 5 Br s 424 2.627999 7 Br s - 125 -2.591307 3 Br s 350 -2.591307 6 Br s - - Vector 390 Occ=0.000000D+00 E= 3.200934D+00 Symmetry=a2g - MO Center= 1.1D-13, 9.8D-14, 4.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.312787 4 Br f -1 321 -0.312787 5 Br f 1 - 471 0.312787 7 Br f 1 544 -0.312787 8 Br f -1 - 251 -0.301627 4 Br f -1 328 0.301627 5 Br f 1 - 478 -0.301627 7 Br f 1 551 0.301627 8 Br f -1 - 167 -0.270103 3 Br f -3 173 -0.270103 3 Br f 3 - - Vector 391 Occ=0.000000D+00 E= 3.228568D+00 Symmetry=eu - MO Center= -8.6D-13, 2.7D-12, -9.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.759603 1 C px 71 3.759603 2 C px - 125 3.035109 3 Br s 350 -3.035109 6 Br s - 15 -2.976542 1 C py 72 -2.976542 2 C py - 30 2.639588 1 C d -2 87 -2.639588 2 C d -2 - 141 2.414722 3 Br px 366 2.414722 6 Br px - - Vector 392 Occ=0.000000D+00 E= 3.228568D+00 Symmetry=eu - MO Center= 3.4D-13, -1.7D-13, 3.3D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.759603 1 C py 72 3.759603 2 C py - 292 3.009722 5 Br py 442 3.009722 7 Br py - 14 2.976542 1 C px 71 2.976542 2 C px - 275 2.804893 5 Br s 425 -2.804893 7 Br s - 34 2.639588 1 C d 2 91 -2.639588 2 C d 2 - - Vector 393 Occ=0.000000D+00 E= 3.256569D+00 Symmetry=eg - MO Center= 7.4D-13, -2.3D-12, 7.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.370698 1 C d 1 90 6.370698 2 C d 1 - 216 -3.878676 4 Br px 516 3.878676 8 Br px - 200 3.669666 4 Br s 500 3.669666 8 Br s - 125 -3.473608 3 Br s 350 -3.473608 6 Br s - 142 2.867932 3 Br py 367 -2.867932 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.256569D+00 Symmetry=eg - MO Center= -4.4D-12, 1.3D-11, 1.3D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.370698 1 C d -1 88 6.370698 2 C d -1 - 292 4.406035 5 Br py 442 -4.406035 7 Br py - 275 4.124172 5 Br s 425 4.124172 7 Br s - 274 2.778160 5 Br s 424 2.778160 7 Br s - 273 -2.310089 5 Br s 423 -2.310089 7 Br s - - Vector 395 Occ=0.000000D+00 E= 3.269234D+00 Symmetry=eu - MO Center= 6.8D-12, -3.5D-12, 2.5D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.543389 1 C px 71 3.543389 2 C px - 30 2.852258 1 C d -2 87 -2.852258 2 C d -2 - 200 -2.640108 4 Br s 216 2.627469 4 Br px - 500 2.640108 8 Br s 516 2.627469 8 Br px - 125 2.483754 3 Br s 350 -2.483754 6 Br s - - Vector 396 Occ=0.000000D+00 E= 3.269234D+00 Symmetry=eu - MO Center= -3.2D-12, -8.6D-12, -1.2D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.543389 1 C py 72 3.543389 2 C py - 275 2.958263 5 Br s 425 -2.958263 7 Br s - 292 2.915395 5 Br py 442 2.915395 7 Br py - 34 2.852258 1 C d 2 91 -2.852258 2 C d 2 - 31 2.225944 1 C d -1 88 -2.225944 2 C d -1 - - Vector 397 Occ=0.000000D+00 E= 3.313663D+00 Symmetry=a2u - MO Center= -5.4D-13, -1.5D-12, -1.3D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.390500 1 C s 64 -13.390500 2 C s - 125 -2.171662 3 Br s 200 -2.171662 4 Br s - 275 -2.171662 5 Br s 350 2.171662 6 Br s - 425 2.171662 7 Br s 500 2.171662 8 Br s - 216 2.157316 4 Br px 292 -2.157316 5 Br py - - Vector 398 Occ=0.000000D+00 E= 3.338931D+00 Symmetry=a1g - MO Center= 1.4D-12, 4.7D-13, 1.1D-11, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.530119 1 C s 64 7.530119 2 C s - 16 3.730339 1 C pz 73 -3.730339 2 C pz - 6 3.292756 1 C s 63 3.292756 2 C s - 216 2.681486 4 Br px 292 -2.681486 5 Br py - 442 2.681486 7 Br py 516 -2.681486 8 Br px - - Vector 399 Occ=0.000000D+00 E= 3.382387D+00 Symmetry=eg - MO Center= -5.4D-13, -7.1D-14, 1.1D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.388407 1 C px 71 -1.388407 2 C px - 200 -1.193451 4 Br s 500 -1.193451 8 Br s - 125 1.148466 3 Br s 350 1.148466 6 Br s - 216 1.007879 4 Br px 516 -1.007879 8 Br px - 142 -0.744129 3 Br py 367 0.744129 6 Br py - - Vector 400 Occ=0.000000D+00 E= 3.382387D+00 Symmetry=eg - MO Center= -2.9D-13, 1.6D-13, -3.2D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.388407 1 C py 72 -1.388407 2 C py - 275 1.352106 5 Br s 425 1.352106 7 Br s - 292 1.151478 5 Br py 442 -1.151478 7 Br py - 125 -0.715012 3 Br s 350 -0.715012 6 Br s - 31 0.656816 1 C d -1 88 0.656816 2 C d -1 - - Vector 401 Occ=0.000000D+00 E= 3.402041D+00 Symmetry=a1g - MO Center= -3.2D-14, 2.2D-13, 1.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.366505 1 C s 63 5.366505 2 C s - 32 -3.077336 1 C d 0 89 -3.077336 2 C d 0 - 7 2.394055 1 C s 64 2.394055 2 C s - 125 -1.543605 3 Br s 200 -1.543605 4 Br s - 275 -1.543605 5 Br s 350 -1.543605 6 Br s - - Vector 402 Occ=0.000000D+00 E= 3.419609D+00 Symmetry=a1u - MO Center= -9.3D-13, -4.9D-13, -3.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.616300 1 C f -3 48 0.616300 1 C f 3 - 99 0.616300 2 C f -3 105 0.616300 2 C f 3 - 166 0.553360 3 Br d 2 391 -0.553360 6 Br d 2 - 237 0.479224 4 Br d -2 312 -0.479224 5 Br d -2 - 462 0.479224 7 Br d -2 537 -0.479224 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.452242D+00 Symmetry=eg - MO Center= -2.3D-12, 1.6D-12, 2.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.065353 1 C f 1 103 -1.065353 2 C f 1 - 14 -0.819581 1 C px 71 0.819581 2 C px - 141 -0.798913 3 Br px 366 0.798913 6 Br px - 216 -0.787142 4 Br px 516 0.787142 8 Br px - 124 -0.776218 3 Br s 349 -0.776218 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.452242D+00 Symmetry=eg - MO Center= -1.1D-12, -2.2D-12, -1.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.065353 1 C f -1 101 -1.065353 2 C f -1 - 292 1.033799 5 Br py 442 -1.033799 7 Br py - 15 0.819581 1 C py 72 -0.819581 2 C py - 274 0.770369 5 Br s 424 0.770369 7 Br s - 216 0.749749 4 Br px 516 -0.749749 8 Br px - - Vector 405 Occ=0.000000D+00 E= 3.491516D+00 Symmetry=a2u - MO Center= 3.0D-12, 9.5D-14, -3.8D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.826181 1 C s 16 4.831192 1 C pz - 63 -4.826181 2 C s 73 4.831192 2 C pz - 7 -3.134836 1 C s 64 3.134836 2 C s - 5 -1.532166 1 C s 62 1.532166 2 C s - 216 1.385566 4 Br px 292 -1.385566 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.534933D+00 Symmetry=eu - MO Center= 2.3D-13, 2.4D-13, -2.8D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.526222 1 C d 2 91 -2.526222 2 C d 2 - 166 1.362083 3 Br d 2 391 -1.362083 6 Br d 2 - 31 -1.033174 1 C d -1 88 1.033174 2 C d -1 - 141 0.946445 3 Br px 142 0.941870 3 Br py - 366 0.946445 6 Br px 367 0.941870 6 Br py - - Vector 407 Occ=0.000000D+00 E= 3.534933D+00 Symmetry=eu - MO Center= -1.4D-12, 2.8D-13, -3.2D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.526222 1 C d -2 87 -2.526222 2 C d -2 - 291 1.161848 5 Br px 441 1.161848 7 Br px - 217 -1.086029 4 Br py 517 -1.086029 8 Br py - 312 1.060793 5 Br d -2 462 -1.060793 7 Br d -2 - 33 1.033174 1 C d 1 90 -1.033174 2 C d 1 - - Vector 408 Occ=0.000000D+00 E= 3.599588D+00 Symmetry=a1g - MO Center= 1.1D-12, -5.4D-13, 3.9D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.694554 1 C s 63 9.694554 2 C s - 16 5.406654 1 C pz 73 -5.406654 2 C pz - 5 -2.807533 1 C s 62 -2.807533 2 C s - 216 2.030777 4 Br px 292 -2.030777 5 Br py - 442 2.030777 7 Br py 516 -2.030777 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.643575D+00 Symmetry=eg - MO Center= 1.3D-12, 1.0D-12, -2.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.370151 1 C d 1 90 3.370151 2 C d 1 - 31 -2.948715 1 C d -1 88 -2.948715 2 C d -1 - 34 2.578544 1 C d 2 91 2.578544 2 C d 2 - 17 -2.392896 1 C px 74 2.392896 2 C px - 18 -2.093665 1 C py 75 2.093665 2 C py - - Vector 410 Occ=0.000000D+00 E= 3.643575D+00 Symmetry=eg - MO Center= 1.2D-12, -3.9D-13, 3.6D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.370151 1 C d -1 88 3.370151 2 C d -1 - 33 2.948715 1 C d 1 90 2.948715 2 C d 1 - 30 2.578544 1 C d -2 87 2.578544 2 C d -2 - 18 2.392896 1 C py 75 -2.392896 2 C py - 17 -2.093665 1 C px 74 2.093665 2 C px - - Vector 411 Occ=0.000000D+00 E= 3.728542D+00 Symmetry=a2g - MO Center= 5.2D-13, 7.1D-13, 3.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.892171 1 C f -3 48 0.892171 1 C f 3 - 99 -0.892171 2 C f -3 105 -0.892171 2 C f 3 - 166 0.626023 3 Br d 2 391 0.626023 6 Br d 2 - 237 0.542152 4 Br d -2 312 -0.542152 5 Br d -2 - 462 -0.542152 7 Br d -2 537 0.542152 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.788831D+00 Symmetry=eu - MO Center= 6.9D-14, 2.2D-13, 4.4D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.590632 1 C d 1 90 -1.590632 2 C d 1 - 31 1.031922 1 C d -1 88 -1.031922 2 C d -1 - 43 -0.986894 1 C f -2 100 -0.986894 2 C f -2 - 143 -0.826090 3 Br pz 368 -0.826090 6 Br pz - 163 0.781834 3 Br d -1 388 -0.781834 6 Br d -1 - - Vector 413 Occ=0.000000D+00 E= 3.788831D+00 Symmetry=eu - MO Center= -1.8D-14, 5.0D-14, -3.0D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.590632 1 C d -1 88 -1.590632 2 C d -1 - 33 -1.031922 1 C d 1 90 1.031922 2 C d 1 - 313 1.036508 5 Br d -1 463 -1.036508 7 Br d -1 - 47 0.986894 1 C f 2 104 0.986894 2 C f 2 - 326 -0.829782 5 Br f -1 476 -0.829782 7 Br f -1 - - Vector 414 Occ=0.000000D+00 E= 3.810998D+00 Symmetry=a2u - MO Center= 1.2D-13, 2.4D-13, -1.9D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 14.369094 1 C s 63 -14.369094 2 C s - 7 9.591276 1 C s 64 -9.591276 2 C s - 5 -5.955624 1 C s 62 5.955624 2 C s - 125 -3.955763 3 Br s 200 -3.955763 4 Br s - 275 -3.955763 5 Br s 350 3.955763 6 Br s - - Vector 415 Occ=0.000000D+00 E= 3.854257D+00 Symmetry=a1g - MO Center= -7.2D-13, -6.2D-13, -8.3D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.446160 1 C s 64 5.446161 2 C s - 13 3.020704 1 C pz 70 -3.020704 2 C pz - 5 -2.724199 1 C s 62 -2.724199 2 C s - 6 2.555289 1 C s 63 2.555289 2 C s - 125 -2.387984 3 Br s 200 -2.387984 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.905738D+00 Symmetry=eg - MO Center= 2.5D-15, 9.4D-14, 2.0D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.917577 1 C py 72 -2.917577 2 C py - 125 -2.496904 3 Br s 350 -2.496904 6 Br s - 211 -1.925832 4 Br py 511 1.925832 8 Br py - 214 1.874386 4 Br py 514 -1.874386 8 Br py - 275 1.854838 5 Br s 425 1.854838 7 Br s - - Vector 417 Occ=0.000000D+00 E= 3.905738D+00 Symmetry=eg - MO Center= 1.1D-12, -6.8D-14, -1.8D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.917577 1 C px 71 -2.917577 2 C px - 200 -2.512480 4 Br s 500 -2.512480 8 Br s - 216 2.124650 4 Br px 516 -2.124650 8 Br px - 275 1.812285 5 Br s 425 1.812285 7 Br s - 292 1.704966 5 Br py 442 -1.704966 7 Br py - - Vector 418 Occ=0.000000D+00 E= 3.992314D+00 Symmetry=a1g - MO Center= -3.0D-12, 3.2D-12, -2.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.897270 1 C s 64 2.897270 2 C s - 16 -2.752900 1 C pz 73 2.752900 2 C pz - 13 2.221000 1 C pz 70 -2.221000 2 C pz - 6 -1.732248 1 C s 63 -1.732248 2 C s - 140 -1.564379 3 Br pz 215 -1.564379 4 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.009222D+00 Symmetry=eu - MO Center= 2.9D-12, -2.3D-12, 1.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.939460 3 Br pz 365 -1.939460 6 Br pz - 137 1.872289 3 Br pz 362 1.872289 6 Br pz - 143 1.177660 3 Br pz 368 1.177660 6 Br pz - 215 1.147163 4 Br pz 515 1.147163 8 Br pz - 212 -1.107433 4 Br pz 512 -1.107433 8 Br pz - - Vector 420 Occ=0.000000D+00 E= 4.009222D+00 Symmetry=eu - MO Center= -4.1D-13, -5.2D-13, 1.6D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.782063 5 Br pz 440 -1.782063 7 Br pz - 287 1.720343 5 Br pz 437 1.720343 7 Br pz - 215 1.577181 4 Br pz 515 1.577181 8 Br pz - 212 -1.522557 4 Br pz 512 -1.522557 8 Br pz - 293 1.082087 5 Br pz 443 1.082087 7 Br pz - - Vector 421 Occ=0.000000D+00 E= 4.024572D+00 Symmetry=eu - MO Center= 1.4D-14, -3.9D-13, -1.4D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -2.193863 4 Br py 514 -2.193863 8 Br py - 211 2.096210 4 Br py 511 2.096210 8 Br py - 275 -1.968538 5 Br s 425 1.968538 7 Br s - 217 1.777217 4 Br py 517 1.777217 8 Br py - 125 1.738760 3 Br s 350 -1.738760 6 Br s - - Vector 422 Occ=0.000000D+00 E= 4.024572D+00 Symmetry=eu - MO Center= -1.2D-12, -1.4D-12, 1.5D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.140410 4 Br s 500 -2.140410 8 Br s - 288 -1.993181 5 Br px 438 -1.993181 7 Br px - 285 1.937432 5 Br px 435 1.937432 7 Br px - 14 -1.662111 1 C px 71 -1.662111 2 C px - 142 1.636543 3 Br py 367 1.636543 6 Br py - - Vector 423 Occ=0.000000D+00 E= 4.058245D+00 Symmetry=a1u - MO Center= -4.0D-14, 6.4D-14, -1.0D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.639487 4 Br py 288 -1.639487 5 Br px - 438 -1.639487 7 Br px 514 -1.639487 8 Br py - 211 1.630012 4 Br py 285 1.630012 5 Br px - 435 1.630012 7 Br px 511 1.630012 8 Br py - 138 1.200188 3 Br px 139 1.200188 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.088222D+00 Symmetry=a2u - MO Center= 7.3D-14, 7.8D-14, 4.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.015995 1 C s 64 -7.015995 2 C s - 140 1.466975 3 Br pz 215 1.466975 4 Br pz - 290 1.466975 5 Br pz 365 1.466975 6 Br pz - 440 1.466975 7 Br pz 515 1.466975 8 Br pz - 137 -1.415871 3 Br pz 212 -1.415871 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.132412D+00 Symmetry=eg - MO Center= -1.9D-14, -3.8D-14, 7.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.048537 4 Br pz 515 -2.048537 8 Br pz - 212 -1.846547 4 Br pz 512 1.846547 8 Br pz - 218 -1.762855 4 Br pz 518 1.762855 8 Br pz - 140 -1.213062 3 Br pz 365 1.213062 6 Br pz - 137 1.093452 3 Br pz 362 -1.093452 6 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.132412D+00 Symmetry=eg - MO Center= -2.9D-13, 1.4D-13, -3.9D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 1.883086 5 Br pz 440 -1.883086 7 Br pz - 287 -1.697409 5 Br pz 437 1.697409 7 Br pz - 140 -1.665085 3 Br pz 365 1.665085 6 Br pz - 293 -1.620476 5 Br pz 443 1.620476 7 Br pz - 137 1.500904 3 Br pz 362 -1.500904 6 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.136537D+00 Symmetry=a2g - MO Center= 8.8D-14, 3.4D-13, 1.1D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.738119 4 Br py 288 -1.738119 5 Br px - 438 1.738119 7 Br px 514 1.738119 8 Br py - 211 1.650065 4 Br py 285 1.650065 5 Br px - 435 -1.650065 7 Br px 511 -1.650065 8 Br py - 138 1.272391 3 Br px 139 1.272391 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.146297D+00 Symmetry=eg - MO Center= -2.6D-12, -1.0D-12, -1.7D-11, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.250100 1 C px 68 -2.250100 2 C px - 17 -1.750348 1 C px 74 1.750348 2 C px - 291 1.134443 5 Br px 441 -1.134443 7 Br px - 141 1.119467 3 Br px 366 -1.119467 6 Br px - 216 1.015653 4 Br px 516 -1.015653 8 Br px - - Vector 429 Occ=0.000000D+00 E= 4.146297D+00 Symmetry=eg - MO Center= 4.1D-13, -1.6D-12, -1.2D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.250100 1 C py 69 -2.250100 2 C py - 18 -1.750348 1 C py 75 1.750348 2 C py - 217 1.164056 4 Br py 517 -1.164056 8 Br py - 214 -1.110772 4 Br py 514 1.110772 8 Br py - 142 1.060242 3 Br py 367 -1.060242 6 Br py - - Vector 430 Occ=0.000000D+00 E= 4.167911D+00 Symmetry=eu - MO Center= 2.3D-12, 4.7D-12, 1.3D-11, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.144702 1 C px 68 2.144702 2 C px - 141 1.542325 3 Br px 366 1.542325 6 Br px - 216 1.502564 4 Br px 516 1.502564 8 Br px - 125 1.349099 3 Br s 350 -1.349099 6 Br s - 12 -1.331414 1 C py 69 -1.331414 2 C py - - Vector 431 Occ=0.000000D+00 E= 4.167911D+00 Symmetry=eu - MO Center= 3.4D-12, 5.6D-13, 4.6D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.144702 1 C py 69 2.144702 2 C py - 292 1.881362 5 Br py 442 1.881362 7 Br py - 216 1.355450 4 Br px 516 1.355450 8 Br px - 11 1.331414 1 C px 68 1.331414 2 C px - 275 1.326175 5 Br s 425 -1.326175 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.180567D+00 Symmetry=a2u - MO Center= -2.3D-12, -7.8D-13, -6.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.237661 1 C s 64 -4.237661 2 C s - 125 -2.982799 3 Br s 200 -2.982799 4 Br s - 275 -2.982799 5 Br s 350 2.982799 6 Br s - 425 2.982799 7 Br s 500 2.982799 8 Br s - 16 2.935349 1 C pz 73 2.935349 2 C pz - - Vector 433 Occ=0.000000D+00 E= 4.304198D+00 Symmetry=a1g - MO Center= 2.1D-14, 1.9D-13, 1.0D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.091709 1 C s 64 5.091709 2 C s - 125 -1.998327 3 Br s 200 -1.998327 4 Br s - 275 -1.998327 5 Br s 350 -1.998327 6 Br s - 425 -1.998327 7 Br s 500 -1.998327 8 Br s - 213 -1.841005 4 Br px 289 1.841005 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.485436D+00 Symmetry=eg - MO Center= 4.2D-13, -1.5D-13, 5.9D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.932650 3 Br s 350 5.932650 6 Br s - 14 3.737066 1 C px 71 -3.737066 2 C px - 200 -3.690358 4 Br s 500 -3.690358 8 Br s - 142 -3.507690 3 Br py 367 3.507690 6 Br py - 141 3.434558 3 Br px 366 -3.434558 6 Br px - - Vector 435 Occ=0.000000D+00 E= 4.485436D+00 Symmetry=eg - MO Center= 6.9D-13, 7.5D-13, 8.3D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.555846 5 Br s 425 5.555846 7 Br s - 200 -4.719805 4 Br s 500 -4.719805 8 Br s - 292 4.476381 5 Br py 442 -4.476381 7 Br py - 216 3.831361 4 Br px 516 -3.831361 8 Br px - 15 3.737066 1 C py 72 -3.737066 2 C py - - Vector 436 Occ=0.000000D+00 E= 4.493417D+00 Symmetry=a2u - MO Center= -1.6D-14, -3.5D-14, -9.3D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.210573 1 C s 63 -8.210573 2 C s - 16 -3.849040 1 C pz 73 -3.849040 2 C pz - 7 3.429294 1 C s 64 -3.429294 2 C s - 13 -3.137800 1 C pz 70 -3.137800 2 C pz - 5 -2.850509 1 C s 62 2.850509 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.537161D+00 Symmetry=eu - MO Center= -3.7D-13, -8.4D-14, -2.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.082823 5 Br s 425 -7.082823 7 Br s - 200 -5.649225 4 Br s 500 5.649225 8 Br s - 292 4.808480 5 Br py 442 4.808480 7 Br py - 15 4.201485 1 C py 72 4.201485 2 C py - 216 3.889745 4 Br px 516 3.889745 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.537161D+00 Symmetry=eu - MO Center= -3.3D-13, -4.3D-13, -3.2D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.350851 3 Br s 350 -7.350851 6 Br s - 200 -4.916958 4 Br s 500 4.916958 8 Br s - 14 4.201485 1 C px 71 4.201485 2 C px - 142 -3.691141 3 Br py 367 -3.691141 6 Br py - 141 3.547608 3 Br px 366 3.547608 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.781145D+00 Symmetry=eg - MO Center= -1.3D-13, -1.1D-13, -3.3D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.501573 1 C d 1 90 1.501573 2 C d 1 - 17 -1.128793 1 C px 74 1.128793 2 C px - 31 -0.935050 1 C d -1 88 -0.935050 2 C d -1 - 14 0.722186 1 C px 71 -0.722186 2 C px - 18 -0.702915 1 C py 34 0.699913 1 C d 2 - - Vector 440 Occ=0.000000D+00 E= 4.781145D+00 Symmetry=eg - MO Center= -1.6D-13, -6.1D-14, -1.4D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.501573 1 C d -1 88 1.501573 2 C d -1 - 18 1.128793 1 C py 75 -1.128793 2 C py - 33 0.935050 1 C d 1 90 0.935050 2 C d 1 - 15 -0.722186 1 C py 72 0.722186 2 C py - 17 -0.702915 1 C px 30 0.699913 1 C d -2 - - Vector 441 Occ=0.000000D+00 E= 4.876284D+00 Symmetry=a1u - MO Center= -5.4D-13, -3.4D-14, -3.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.521683 4 Br d -1 305 -0.521683 5 Br d 1 - 455 0.521683 7 Br d 1 528 -0.521683 8 Br d -1 - 233 -0.432028 4 Br d -1 310 0.432028 5 Br d 1 - 460 -0.432028 7 Br d 1 533 0.432028 8 Br d -1 - 153 -0.381898 3 Br d -1 155 0.381898 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.891536D+00 Symmetry=eu - MO Center= -1.2D-13, -7.8D-15, -1.5D-13, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.519277 1 C d -2 87 -1.519277 2 C d -2 - 14 1.492378 1 C px 71 1.492378 2 C px - 15 -0.920595 1 C py 72 -0.920595 2 C py - 125 0.822751 3 Br s 350 -0.822751 6 Br s - 124 0.758540 3 Br s 349 -0.758540 6 Br s - - Vector 443 Occ=0.000000D+00 E= 4.891536D+00 Symmetry=eu - MO Center= -1.2D-13, -9.3D-14, -5.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.519277 1 C d 2 91 -1.519277 2 C d 2 - 15 1.492378 1 C py 72 1.492378 2 C py - 14 0.920595 1 C px 71 0.920595 2 C px - 292 0.825322 5 Br py 442 0.825322 7 Br py - 275 0.810003 5 Br s 425 -0.810003 7 Br s - - Vector 444 Occ=0.000000D+00 E= 4.926519D+00 Symmetry=a2u - MO Center= 2.5D-15, -3.9D-14, -1.0D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.970656 1 C s 64 -3.970656 2 C s - 16 -2.809706 1 C pz 73 -2.809706 2 C pz - 6 0.900332 1 C s 63 -0.900332 2 C s - 13 0.679266 1 C pz 70 0.679266 2 C pz - 125 -0.671829 3 Br s 200 -0.671829 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.957632D+00 Symmetry=a1g - MO Center= -3.3D-13, 2.6D-15, -2.5D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.262970 1 C s 64 1.262970 2 C s - 16 -0.675154 1 C pz 73 0.675154 2 C pz - 125 -0.614092 3 Br s 200 -0.614092 4 Br s - 275 -0.614092 5 Br s 350 -0.614092 6 Br s - 425 -0.614092 7 Br s 500 -0.614092 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.988223D+00 Symmetry=eg - MO Center= 1.3D-13, 7.0D-14, 1.4D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.199156 1 C px 71 -4.199156 2 C px - 200 -2.595722 4 Br s 500 -2.595722 8 Br s - 125 1.925035 3 Br s 350 1.925035 6 Br s - 17 1.750838 1 C px 74 -1.750838 2 C px - 216 1.482805 4 Br px 516 -1.482805 8 Br px - - Vector 447 Occ=0.000000D+00 E= 4.988223D+00 Symmetry=eg - MO Center= 2.0D-12, 3.8D-12, -1.2D-11, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.199156 1 C py 72 -4.199156 2 C py - 275 2.610060 5 Br s 425 2.610060 7 Br s - 125 -1.885861 3 Br s 350 -1.885861 6 Br s - 18 1.750838 1 C py 75 -1.750838 2 C py - 292 1.493930 5 Br py 442 -1.493930 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.991657D+00 Symmetry=eu - MO Center= -6.2D-12, -2.1D-12, -6.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 229 0.641622 4 Br d 0 529 -0.641622 8 Br d 0 - 230 0.578973 4 Br d 1 530 -0.578973 8 Br d 1 - 234 -0.532049 4 Br d 0 534 0.532049 8 Br d 0 - 235 -0.498202 4 Br d 1 535 0.498202 8 Br d 1 - 231 0.466384 4 Br d 2 531 -0.466384 8 Br d 2 - - Vector 449 Occ=0.000000D+00 E= 4.991657D+00 Symmetry=eu - MO Center= -3.2D-12, -4.1D-12, 1.1D-11, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.619048 5 Br d 0 454 -0.619048 7 Br d 0 - 303 0.560805 5 Br d -1 453 -0.560805 7 Br d -1 - 309 -0.513330 5 Br d 0 459 0.513330 7 Br d 0 - 154 -0.492274 3 Br d 0 379 0.492274 6 Br d 0 - 308 -0.482378 5 Br d -1 458 0.482378 7 Br d -1 - - Vector 450 Occ=0.000000D+00 E= 5.002636D+00 Symmetry=a1g - MO Center= 6.1D-12, 2.1D-12, -3.0D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.388836 1 C s 64 2.388836 2 C s - 125 -0.854562 3 Br s 200 -0.854562 4 Br s - 275 -0.854562 5 Br s 350 -0.854562 6 Br s - 425 -0.854562 7 Br s 500 -0.854562 8 Br s - 154 -0.734345 3 Br d 0 229 -0.734345 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.039575D+00 Symmetry=a1u - MO Center= 5.5D-11, 8.6D-11, -8.4D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.520002 4 Br d -1 305 -0.520002 5 Br d 1 - 455 0.520002 7 Br d 1 528 -0.520002 8 Br d -1 - 166 -0.463137 3 Br d 2 391 0.463137 6 Br d 2 - 233 -0.455942 4 Br d -1 310 0.455942 5 Br d 1 - 460 -0.455942 7 Br d 1 533 0.455942 8 Br d -1 - - Vector 452 Occ=0.000000D+00 E= 5.040154D+00 Symmetry=eg - MO Center= -6.9D-11, -7.5D-11, 1.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.071948 3 Br s 350 3.071948 6 Br s - 141 1.756194 3 Br px 142 -1.760815 3 Br py - 366 -1.756194 6 Br px 367 1.760815 6 Br py - 14 1.668356 1 C px 71 -1.668356 2 C px - 200 -1.652074 4 Br s 500 -1.652074 8 Br s - - Vector 453 Occ=0.000000D+00 E= 5.040154D+00 Symmetry=eg - MO Center= 1.5D-11, -1.2D-11, -5.2D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.727415 5 Br s 425 -2.727415 7 Br s - 200 2.593355 4 Br s 500 2.593355 8 Br s - 292 -2.141706 5 Br py 442 2.141706 7 Br py - 216 -2.038340 4 Br px 516 2.038340 8 Br px - 15 -1.668356 1 C py 72 1.668356 2 C py - - Vector 454 Occ=0.000000D+00 E= 5.049512D+00 Symmetry=eu - MO Center= -2.0D-12, -1.4D-12, 4.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.653491 1 C d -2 87 -0.653491 2 C d -2 - 302 -0.622679 5 Br d -2 452 0.622679 7 Br d -2 - 227 -0.593694 4 Br d -2 527 0.593694 8 Br d -2 - 33 0.550363 1 C d 1 90 -0.550363 2 C d 1 - 307 0.535715 5 Br d -2 457 -0.535715 7 Br d -2 - - Vector 455 Occ=0.000000D+00 E= 5.049512D+00 Symmetry=eu - MO Center= -1.4D-12, 7.1D-13, 4.4D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 156 -0.660574 3 Br d 2 381 0.660574 6 Br d 2 - 34 0.653491 1 C d 2 91 -0.653491 2 C d 2 - 292 -0.617604 5 Br py 442 -0.617604 7 Br py - 161 0.582122 3 Br d 2 386 -0.582122 6 Br d 2 - 31 -0.550363 1 C d -1 88 0.550363 2 C d -1 - - Vector 456 Occ=0.000000D+00 E= 5.054704D+00 Symmetry=a1g - MO Center= 5.3D-13, 4.4D-13, 3.2D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.500573 1 C pz 73 -2.500573 2 C pz - 19 1.614975 1 C pz 76 -1.614975 2 C pz - 6 1.470455 1 C s 63 1.470455 2 C s - 13 -1.452244 1 C pz 70 1.452244 2 C pz - 240 -0.721887 4 Br d 1 313 -0.721887 5 Br d -1 - - Vector 457 Occ=0.000000D+00 E= 5.062499D+00 Symmetry=a2u - MO Center= 6.5D-13, 1.0D-12, 2.6D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.935914 1 C pz 73 -7.935914 2 C pz - 7 7.758748 1 C s 64 -7.758748 2 C s - 19 -2.750356 1 C pz 76 -2.750356 2 C pz - 32 1.994826 1 C d 0 89 -1.994826 2 C d 0 - 125 1.592637 3 Br s 200 1.592637 4 Br s - - Vector 458 Occ=0.000000D+00 E= 5.087287D+00 Symmetry=eg - MO Center= 2.3D-12, -1.0D-12, -1.4D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.589183 1 C px 74 -1.589183 2 C px - 18 1.393333 1 C py 75 -1.393333 2 C py - 14 -1.228368 1 C px 71 1.228368 2 C px - 15 -1.076984 1 C py 72 1.076984 2 C py - 34 -0.650456 1 C d 2 91 -0.650456 2 C d 2 - - Vector 459 Occ=0.000000D+00 E= 5.087287D+00 Symmetry=eg - MO Center= 4.1D-13, 2.3D-12, -1.5D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.589183 1 C py 75 -1.589183 2 C py - 17 -1.393333 1 C px 74 1.393333 2 C px - 15 -1.228368 1 C py 72 1.228368 2 C py - 14 1.076984 1 C px 71 -1.076984 2 C px - 30 0.650456 1 C d -2 87 0.650456 2 C d -2 - - Vector 460 Occ=0.000000D+00 E= 5.089147D+00 Symmetry=eu - MO Center= -1.2D-12, 1.7D-12, 1.4D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.257736 1 C py 72 1.257736 2 C py - 275 1.165251 5 Br s 425 -1.165251 7 Br s - 18 1.062647 1 C py 75 1.062647 2 C py - 34 -0.929777 1 C d 2 91 0.929777 2 C d 2 - 200 -0.880180 4 Br s 500 0.880180 8 Br s - - Vector 461 Occ=0.000000D+00 E= 5.089147D+00 Symmetry=eu - MO Center= 6.0D-13, -1.9D-12, 1.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.257736 1 C px 71 1.257736 2 C px - 125 1.180930 3 Br s 350 -1.180930 6 Br s - 17 1.062647 1 C px 74 1.062647 2 C px - 30 -0.929777 1 C d -2 87 0.929777 2 C d -2 - 291 -0.847942 5 Br px 441 -0.847942 7 Br px - - Vector 462 Occ=0.000000D+00 E= 5.144466D+00 Symmetry=a2g - MO Center= 9.7D-14, -5.0D-13, 5.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.717884 4 Br d -1 305 -0.717884 5 Br d 1 - 455 -0.717884 7 Br d 1 528 0.717884 8 Br d -1 - 233 -0.692661 4 Br d -1 310 0.692661 5 Br d 1 - 460 0.692661 7 Br d 1 533 -0.692661 8 Br d -1 - 153 -0.525528 3 Br d -1 155 0.525528 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.161923D+00 Symmetry=a2g - MO Center= 4.7D-13, 1.0D-13, 4.1D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.705568 3 Br d 2 386 -0.705568 6 Br d 2 - 156 0.655414 3 Br d 2 381 0.655414 6 Br d 2 - 232 -0.611039 4 Br d -2 307 0.611039 5 Br d -2 - 457 0.611039 7 Br d -2 532 -0.611039 8 Br d -2 - 166 0.588379 3 Br d 2 391 0.588379 6 Br d 2 - - Vector 464 Occ=0.000000D+00 E= 5.246012D+00 Symmetry=eu - MO Center= 2.8D-13, 2.2D-13, 1.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 0.690065 5 Br d 1 460 -0.690065 7 Br d 1 - 305 -0.671970 5 Br d 1 455 0.671970 7 Br d 1 - 159 0.642827 3 Br d 0 384 -0.642827 6 Br d 0 - 154 -0.626430 3 Br d 0 379 0.626430 6 Br d 0 - 233 0.499389 4 Br d -1 533 -0.499389 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.246012D+00 Symmetry=eu - MO Center= 1.7D-13, 2.0D-14, 5.0D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.623095 3 Br d -1 383 0.623095 6 Br d -1 - 309 0.619390 5 Br d 0 459 -0.619390 7 Br d 0 - 153 0.603320 3 Br d -1 233 -0.604825 4 Br d -1 - 304 -0.603591 5 Br d 0 378 -0.603320 6 Br d -1 - 454 0.603591 7 Br d 0 533 0.604825 8 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.275925D+00 Symmetry=eg - MO Center= -3.6D-13, -3.0D-13, -2.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.366672 1 C d -1 88 1.366672 2 C d -1 - 33 1.296145 1 C d 1 90 1.296145 2 C d 1 - 30 0.772262 1 C d -2 87 0.772262 2 C d -2 - 18 -0.612213 1 C py 75 0.612213 2 C py - 17 0.580620 1 C px 74 -0.580620 2 C px - - Vector 467 Occ=0.000000D+00 E= 5.275925D+00 Symmetry=eg - MO Center= -3.7D-13, -2.9D-13, 1.6D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -1.366672 1 C d 1 90 -1.366672 2 C d 1 - 31 1.296145 1 C d -1 88 1.296145 2 C d -1 - 156 0.784539 3 Br d 2 381 0.784539 6 Br d 2 - 34 -0.772262 1 C d 2 91 -0.772262 2 C d 2 - 161 -0.722849 3 Br d 2 386 -0.722849 6 Br d 2 - - Vector 468 Occ=0.000000D+00 E= 5.324269D+00 Symmetry=a2u - MO Center= -3.2D-13, -2.3D-13, -2.3D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.130459 1 C s 63 -3.130459 2 C s - 7 -2.535235 1 C s 64 2.535235 2 C s - 16 2.160910 1 C pz 73 2.160910 2 C pz - 5 -1.042375 1 C s 62 1.042375 2 C s - 125 -0.922504 3 Br s 200 -0.922504 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.378836D+00 Symmetry=eg - MO Center= 1.2D-13, -3.7D-13, -7.8D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.739305 1 C d 1 90 1.739305 2 C d 1 - 31 1.158227 1 C d -1 88 1.158227 2 C d -1 - 124 -0.946025 3 Br s 349 -0.946025 6 Br s - 159 0.890622 3 Br d 0 384 0.890622 6 Br d 0 - 154 -0.777647 3 Br d 0 379 -0.777647 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.378836D+00 Symmetry=eg - MO Center= 5.4D-13, 6.6D-13, -1.6D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.739305 1 C d -1 88 1.739305 2 C d -1 - 33 -1.158227 1 C d 1 90 -1.158227 2 C d 1 - 274 0.914141 5 Br s 424 0.914141 7 Br s - 309 -0.860605 5 Br d 0 459 -0.860605 7 Br d 0 - 304 0.751438 5 Br d 0 454 0.751438 7 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.403141D+00 Symmetry=a1u - MO Center= 7.1D-13, 1.6D-13, -1.7D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.729531 3 Br d 2 386 0.729531 6 Br d 2 - 156 0.692699 3 Br d 2 381 -0.692699 6 Br d 2 - 232 -0.631792 4 Br d -2 307 0.631792 5 Br d -2 - 457 -0.631792 7 Br d -2 532 0.631792 8 Br d -2 - 227 0.599895 4 Br d -2 302 -0.599895 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.408328D+00 Symmetry=eu - MO Center= 5.3D-14, 1.2D-13, 1.2D-12, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.298361 1 C d -2 87 -1.298361 2 C d -2 - 17 1.208197 1 C px 74 1.208197 2 C px - 125 1.168933 3 Br s 350 -1.168933 6 Br s - 124 0.908938 3 Br s 349 -0.908938 6 Br s - 18 -0.813843 1 C py 75 -0.813843 2 C py - - Vector 473 Occ=0.000000D+00 E= 5.408328D+00 Symmetry=eu - MO Center= 2.9D-13, 2.5D-14, 7.7D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.298361 1 C d 2 91 -1.298361 2 C d 2 - 18 1.208197 1 C py 75 1.208197 2 C py - 275 1.126313 5 Br s 425 -1.126313 7 Br s - 200 -0.898339 4 Br s 500 0.898339 8 Br s - 274 0.875797 5 Br s 424 -0.875797 7 Br s - - Vector 474 Occ=0.000000D+00 E= 5.555351D+00 Symmetry=a2g - MO Center= 5.3D-14, -5.6D-15, 3.6D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.490310 3 Br d 2 386 -0.490310 6 Br d 2 - 156 0.460323 3 Br d 2 381 0.460323 6 Br d 2 - 232 -0.424621 4 Br d -2 307 0.424621 5 Br d -2 - 457 0.424621 7 Br d -2 532 -0.424621 8 Br d -2 - 50 -0.414643 1 C g -3 56 -0.414643 1 C g 3 - - Vector 475 Occ=0.000000D+00 E= 5.585576D+00 Symmetry=eg - MO Center= 1.9D-13, 3.6D-14, 2.3D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 1.297812 4 Br s 499 1.297812 8 Br s - 14 -0.982883 1 C px 71 0.982883 2 C px - 274 -0.922963 5 Br s 424 -0.922963 7 Br s - 235 -0.670527 4 Br d 1 535 -0.670527 8 Br d 1 - 213 -0.642178 4 Br px 513 0.642178 8 Br px - - Vector 476 Occ=0.000000D+00 E= 5.585576D+00 Symmetry=eg - MO Center= 4.5D-14, 4.7D-14, -7.1D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.282165 3 Br s 349 1.282165 6 Br s - 15 -0.982883 1 C py 72 0.982883 2 C py - 274 -0.965711 5 Br s 424 -0.965711 7 Br s - 123 -0.567943 3 Br s 348 -0.567943 6 Br s - 14 0.538189 1 C px 71 -0.538189 2 C px - - Vector 477 Occ=0.000000D+00 E= 5.644604D+00 Symmetry=a1g - MO Center= -7.9D-14, 5.0D-14, 1.2D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.549949 1 C pz 73 -1.549949 2 C pz - 7 -1.177746 1 C s 64 -1.177746 2 C s - 13 -1.030560 1 C pz 70 1.030560 2 C pz - 6 -0.740041 1 C s 63 -0.740041 2 C s - 5 0.672846 1 C s 62 0.672846 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.764337D+00 Symmetry=eu - MO Center= 8.1D-14, -2.3D-14, 9.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.613718 1 C px 71 2.613718 2 C px - 124 2.111574 3 Br s 349 -2.111574 6 Br s - 15 -1.760619 1 C py 72 -1.760619 2 C py - 33 -1.483401 1 C d 1 90 1.483401 2 C d 1 - 199 -1.412422 4 Br s 499 1.412422 8 Br s - - Vector 479 Occ=0.000000D+00 E= 5.764337D+00 Symmetry=eu - MO Center= 2.0D-14, -3.4D-14, 7.0D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.613718 1 C py 72 2.613718 2 C py - 274 2.034580 5 Br s 424 -2.034580 7 Br s - 14 1.760619 1 C px 71 1.760619 2 C px - 199 -1.622773 4 Br s 499 1.622773 8 Br s - 31 1.483401 1 C d -1 88 -1.483401 2 C d -1 - - Vector 480 Occ=0.000000D+00 E= 5.809794D+00 Symmetry=a2u - MO Center= 1.2D-14, 7.7D-15, -1.7D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.941637 1 C s 64 -6.941637 2 C s - 16 -6.155759 1 C pz 73 -6.155759 2 C pz - 6 3.860625 1 C s 63 -3.860625 2 C s - 32 2.037431 1 C d 0 89 -2.037431 2 C d 0 - 13 -1.649852 1 C pz 70 -1.649852 2 C pz - - Vector 481 Occ=0.000000D+00 E= 5.987807D+00 Symmetry=eu - MO Center= 3.5D-14, 7.1D-15, 5.8D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.718923 3 Br s 349 -1.718923 6 Br s - 14 1.196926 1 C px 71 1.196926 2 C px - 199 -1.149782 4 Br s 499 1.149782 8 Br s - 30 0.871715 1 C d -2 87 -0.871715 2 C d -2 - 123 -0.853998 3 Br s 348 0.853998 6 Br s - - Vector 482 Occ=0.000000D+00 E= 5.987807D+00 Symmetry=eu - MO Center= 3.1D-14, 2.0D-14, 7.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.656248 5 Br s 424 -1.656248 7 Br s - 199 -1.321014 4 Br s 499 1.321014 8 Br s - 15 1.196926 1 C py 72 1.196926 2 C py - 34 0.871715 1 C d 2 91 -0.871715 2 C d 2 - 273 -0.822860 5 Br s 423 0.822860 7 Br s - - Vector 483 Occ=0.000000D+00 E= 6.017565D+00 Symmetry=a1g - MO Center= 3.5D-15, -1.7D-14, -4.9D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.732765 1 C s 63 3.732765 2 C s - 16 2.536560 1 C pz 73 -2.536560 2 C pz - 7 -2.231819 1 C s 64 -2.231819 2 C s - 32 -1.738706 1 C d 0 89 -1.738706 2 C d 0 - 13 -1.262635 1 C pz 70 1.262635 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.077662D+00 Symmetry=eg - MO Center= -7.8D-15, -2.9D-14, -4.9D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.984045 1 C d 1 90 1.984045 2 C d 1 - 14 1.846510 1 C px 71 -1.846510 2 C px - 200 1.013421 4 Br s 500 1.013421 8 Br s - 17 -0.954852 1 C px 74 0.954852 2 C px - 31 -0.937709 1 C d -1 88 -0.937709 2 C d -1 - - Vector 485 Occ=0.000000D+00 E= 6.077662D+00 Symmetry=eg - MO Center= -1.7D-14, 2.5D-14, -1.1D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -1.984045 1 C d -1 88 -1.984045 2 C d -1 - 15 1.846510 1 C py 72 -1.846510 2 C py - 125 0.969702 3 Br s 350 0.969702 6 Br s - 18 -0.954852 1 C py 75 0.954852 2 C py - 33 -0.937709 1 C d 1 90 -0.937709 2 C d 1 - - Vector 486 Occ=0.000000D+00 E= 6.200695D+00 Symmetry=a2u - MO Center= 7.5D-14, 1.0D-14, -1.7D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.800842 1 C s 63 -5.800842 2 C s - 5 -1.867045 1 C s 62 1.867045 2 C s - 13 -1.321562 1 C pz 70 -1.321562 2 C pz - 45 -1.149586 1 C f 0 102 -1.149586 2 C f 0 - 32 1.041307 1 C d 0 89 -1.041307 2 C d 0 - - Vector 487 Occ=0.000000D+00 E= 6.253751D+00 Symmetry=eu - MO Center= -3.2D-16, 4.0D-15, 1.0D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.069966 1 C d 2 91 -1.069966 2 C d 2 - 26 0.770811 1 C d -1 83 -0.770811 2 C d -1 - 29 -0.722096 1 C d 2 86 0.722096 2 C d 2 - 21 -0.660620 1 C d -1 78 0.660620 2 C d -1 - 31 -0.648009 1 C d -1 88 0.648009 2 C d -1 - - Vector 488 Occ=0.000000D+00 E= 6.253751D+00 Symmetry=eu - MO Center= 2.4D-14, -1.6D-14, 7.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.069966 1 C d -2 87 -1.069966 2 C d -2 - 28 -0.770811 1 C d 1 85 0.770811 2 C d 1 - 25 -0.722096 1 C d -2 82 0.722096 2 C d -2 - 23 0.660620 1 C d 1 80 -0.660620 2 C d 1 - 33 0.648009 1 C d 1 90 -0.648009 2 C d 1 - - Vector 489 Occ=0.000000D+00 E= 6.329482D+00 Symmetry=a1g - MO Center= 5.1D-15, 1.4D-14, -1.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.931060 1 C d 0 89 -1.931060 2 C d 0 - 16 1.788271 1 C pz 73 -1.788271 2 C pz - 13 -1.611598 1 C pz 70 1.611598 2 C pz - 6 1.299144 1 C s 63 1.299144 2 C s - 45 1.126646 1 C f 0 102 -1.126646 2 C f 0 - - Vector 490 Occ=0.000000D+00 E= 6.431032D+00 Symmetry=a2u - MO Center= -1.4D-14, 2.2D-14, -7.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.762407 1 C pz 73 4.762407 2 C pz - 13 -1.545611 1 C pz 70 -1.545611 2 C pz - 32 -1.480982 1 C d 0 89 1.480982 2 C d 0 - 27 1.030942 1 C d 0 45 -1.032312 1 C f 0 - 84 -1.030942 2 C d 0 102 -1.032312 2 C f 0 - - Vector 491 Occ=0.000000D+00 E= 6.431887D+00 Symmetry=eg - MO Center= 1.0D-14, -1.4D-14, -2.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.774963 1 C d 1 90 1.774963 2 C d 1 - 46 -1.446463 1 C f 1 103 1.446463 2 C f 1 - 31 0.866111 1 C d -1 88 0.866111 2 C d -1 - 11 0.846140 1 C px 68 -0.846140 2 C px - 39 0.784158 1 C f 1 96 -0.784158 2 C f 1 - - Vector 492 Occ=0.000000D+00 E= 6.431887D+00 Symmetry=eg - MO Center= 3.9D-15, -5.4D-15, 2.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.774963 1 C d -1 88 1.774963 2 C d -1 - 44 -1.446463 1 C f -1 101 1.446463 2 C f -1 - 33 -0.866111 1 C d 1 90 -0.866111 2 C d 1 - 12 -0.846140 1 C py 69 0.846140 2 C py - 37 0.784158 1 C f -1 94 -0.784158 2 C f -1 - - Vector 493 Occ=0.000000D+00 E= 6.477309D+00 Symmetry=a1u - MO Center= 4.6D-14, 3.6D-14, -1.3D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.779730 1 C f -3 48 0.779730 1 C f 3 - 99 0.779730 2 C f -3 105 0.779730 2 C f 3 - 35 -0.623828 1 C f -3 41 -0.623828 1 C f 3 - 92 -0.623828 2 C f -3 98 -0.623828 2 C f 3 - 166 0.268902 3 Br d 2 391 -0.268902 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.535331D+00 Symmetry=eg - MO Center= -4.4D-14, -4.9D-14, 4.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.009565 1 C py 72 -2.009565 2 C py - 34 1.677342 1 C d 2 91 1.677342 2 C d 2 - 14 1.143535 1 C px 71 -1.143535 2 C px - 274 1.148809 5 Br s 424 1.148809 7 Br s - 199 -0.834332 4 Br s 499 -0.834332 8 Br s - - Vector 495 Occ=0.000000D+00 E= 6.535331D+00 Symmetry=eg - MO Center= 2.6D-14, -6.8D-14, -8.1D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.009565 1 C px 71 -2.009565 2 C px - 30 1.677342 1 C d -2 87 1.677342 2 C d -2 - 15 -1.143535 1 C py 72 1.143535 2 C py - 124 1.144967 3 Br s 349 1.144967 6 Br s - 199 -0.844828 4 Br s 499 -0.844828 8 Br s - - Vector 496 Occ=0.000000D+00 E= 6.610728D+00 Symmetry=a1g - MO Center= 1.6D-14, 2.3D-14, 4.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.233947 1 C s 63 2.233947 2 C s - 7 -2.186852 1 C s 64 -2.186852 2 C s - 5 -1.003664 1 C s 62 -1.003664 2 C s - 124 0.991469 3 Br s 199 0.991469 4 Br s - 274 0.991469 5 Br s 349 0.991469 6 Br s - - Vector 497 Occ=0.000000D+00 E= 6.665137D+00 Symmetry=a2u - MO Center= -8.7D-15, 7.4D-14, -4.2D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.723371 1 C pz 73 7.723371 2 C pz - 7 -6.376263 1 C s 64 6.376263 2 C s - 32 -2.919613 1 C d 0 89 2.919613 2 C d 0 - 6 -2.097657 1 C s 63 2.097657 2 C s - 124 -1.111769 3 Br s 199 -1.111769 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.709334D+00 Symmetry=eu - MO Center= 1.9D-14, 9.3D-15, 7.0D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.084089 1 C px 71 3.084089 2 C px - 124 2.660489 3 Br s 349 -2.660489 6 Br s - 30 2.610995 1 C d -2 87 -2.610995 2 C d -2 - 15 -2.071874 1 C py 72 -2.071874 2 C py - 199 -1.782574 4 Br s 499 1.782574 8 Br s - - Vector 499 Occ=0.000000D+00 E= 6.709334D+00 Symmetry=eu - MO Center= -1.1D-14, -4.6D-15, 3.0D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.084089 1 C py 72 3.084089 2 C py - 34 2.610995 1 C d 2 91 -2.610995 2 C d 2 - 274 2.565204 5 Br s 424 -2.565204 7 Br s - 14 2.071874 1 C px 71 2.071874 2 C px - 199 -2.042898 4 Br s 499 2.042898 8 Br s - - Vector 500 Occ=0.000000D+00 E= 6.780113D+00 Symmetry=a2g - MO Center= 4.1D-15, -4.1D-15, 1.4D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.980842 1 C f -3 48 0.980842 1 C f 3 - 99 -0.980842 2 C f -3 105 -0.980842 2 C f 3 - 35 -0.683147 1 C f -3 41 -0.683147 1 C f 3 - 92 0.683147 2 C f -3 98 0.683147 2 C f 3 - 217 -0.330360 4 Br py 291 -0.330360 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.928526D+00 Symmetry=eu - MO Center= -9.7D-14, -2.8D-13, -1.4D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.001934 1 C d -2 82 -1.001934 2 C d -2 - 125 0.882450 3 Br s 350 -0.882450 6 Br s - 28 -0.824449 1 C d 1 85 0.824449 2 C d 1 - 200 -0.738063 4 Br s 500 0.738063 8 Br s - 20 -0.677070 1 C d -2 77 0.677070 2 C d -2 - - Vector 502 Occ=0.000000D+00 E= 6.928526D+00 Symmetry=eu - MO Center= -1.3D-13, 6.9D-14, -3.7D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.001934 1 C d 2 86 -1.001934 2 C d 2 - 275 0.935604 5 Br s 425 -0.935604 7 Br s - 26 0.824449 1 C d -1 83 -0.824449 2 C d -1 - 292 0.769914 5 Br py 442 0.769914 7 Br py - 24 -0.677070 1 C d 2 81 0.677070 2 C d 2 - - Vector 503 Occ=0.000000D+00 E= 6.954679D+00 Symmetry=eu - MO Center= 2.8D-14, 1.2D-14, 4.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.150117 3 Br s 350 -1.150117 6 Br s - 200 -1.099420 4 Br s 500 1.099420 8 Br s - 14 0.963853 1 C px 71 0.963853 2 C px - 46 0.841034 1 C f 1 103 0.841034 2 C f 1 - 143 -0.816184 3 Br pz 368 -0.816184 6 Br pz - - Vector 504 Occ=0.000000D+00 E= 6.954679D+00 Symmetry=eu - MO Center= -1.1D-13, 7.2D-14, -1.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.298770 5 Br s 425 -1.298770 7 Br s - 15 0.963853 1 C py 72 0.963853 2 C py - 293 -0.921676 5 Br pz 443 -0.921676 7 Br pz - 44 -0.841034 1 C f -1 101 -0.841034 2 C f -1 - 200 -0.693290 4 Br s 500 0.693290 8 Br s - - Vector 505 Occ=0.000000D+00 E= 6.995848D+00 Symmetry=eg - MO Center= 4.0D-13, 7.0D-14, 1.8D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.853185 1 C px 71 -2.853185 2 C px - 199 -2.131896 4 Br s 499 -2.131896 8 Br s - 216 1.701332 4 Br px 516 -1.701332 8 Br px - 200 -1.428634 4 Br s 500 -1.428634 8 Br s - 33 -1.368836 1 C d 1 90 -1.368836 2 C d 1 - - Vector 506 Occ=0.000000D+00 E= 6.995848D+00 Symmetry=eg - MO Center= -3.9D-14, 4.9D-14, 7.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.853185 1 C py 72 -2.853185 2 C py - 274 1.869723 5 Br s 424 1.869723 7 Br s - 124 -1.822828 3 Br s 349 -1.822828 6 Br s - 292 1.461024 5 Br py 442 -1.461024 7 Br py - 31 1.368836 1 C d -1 88 1.368836 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.186410D+00 Symmetry=a1g - MO Center= 2.0D-14, 1.4D-14, -7.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.524747 1 C s 63 6.524747 2 C s - 16 4.402730 1 C pz 73 -4.402730 2 C pz - 32 -2.488496 1 C d 0 89 -2.488496 2 C d 0 - 13 -2.079642 1 C pz 70 2.079642 2 C pz - 5 -1.478711 1 C s 62 -1.478711 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.593316D+00 Symmetry=eg - MO Center= 9.9D-15, 1.8D-14, 3.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.762880 1 C d 1 85 1.762880 2 C d 1 - 46 -1.431189 1 C f 1 103 1.431189 2 C f 1 - 23 -0.926393 1 C d 1 80 -0.926393 2 C d 1 - 33 0.854769 1 C d 1 90 0.854769 2 C d 1 - 125 -0.812080 3 Br s 350 -0.812080 6 Br s - - Vector 509 Occ=0.000000D+00 E= 7.593316D+00 Symmetry=eg - MO Center= -2.9D-15, 9.6D-15, 2.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.762880 1 C d -1 83 1.762880 2 C d -1 - 44 -1.431189 1 C f -1 101 1.431189 2 C f -1 - 21 -0.926393 1 C d -1 78 -0.926393 2 C d -1 - 275 0.874857 5 Br s 425 0.874857 7 Br s - 31 0.854769 1 C d -1 88 0.854769 2 C d -1 - - Vector 510 Occ=0.000000D+00 E= 8.199592D+00 Symmetry=a1g - MO Center= -2.2D-14, -2.4D-14, -1.2D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.707909 1 C s 64 4.707909 2 C s - 122 -3.507545 3 Br s 197 -3.507545 4 Br s - 272 -3.507545 5 Br s 347 -3.507545 6 Br s - 422 -3.507545 7 Br s 497 -3.507545 8 Br s - 123 3.326044 3 Br s 198 3.326044 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.265253D+00 Symmetry=a2u - MO Center= 5.9D-14, -2.2D-15, 5.6D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.490253 1 C pz 73 10.490253 2 C pz - 6 -9.156933 1 C s 63 9.156933 2 C s - 7 -4.949979 1 C s 64 4.949979 2 C s - 5 3.714525 1 C s 62 -3.714525 2 C s - 32 -3.284857 1 C d 0 89 3.284857 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.423754D+00 Symmetry=eg - MO Center= -1.5D-13, -1.6D-13, -2.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.702534 1 C px 71 -6.702534 2 C px - 123 -6.071942 3 Br s 348 -6.071942 6 Br s - 124 5.257474 3 Br s 349 5.257474 6 Br s - 122 5.181092 3 Br s 347 5.181092 6 Br s - 198 4.681062 4 Br s 498 4.681062 8 Br s - - Vector 513 Occ=0.000000D+00 E= 8.423754D+00 Symmetry=eg - MO Center= -1.1D-11, -3.9D-12, -8.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.702534 1 C py 72 -6.702534 2 C py - 273 -6.208249 5 Br s 423 -6.208249 7 Br s - 274 5.375498 5 Br s 424 5.375498 7 Br s - 272 5.297401 5 Br s 422 5.297401 7 Br s - 292 4.731007 5 Br py 442 -4.731007 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.516208D+00 Symmetry=a2u - MO Center= 4.0D-12, 7.4D-12, -7.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 17.001403 1 C s 63 -17.001403 2 C s - 7 8.498306 1 C s 64 -8.498306 2 C s - 5 -7.677687 1 C s 62 7.677687 2 C s - 13 -5.228024 1 C pz 70 -5.228024 2 C pz - 27 3.238186 1 C d 0 84 -3.238186 2 C d 0 - - Vector 515 Occ=0.000000D+00 E= 8.575738D+00 Symmetry=eu - MO Center= 5.5D-12, -4.5D-12, 8.9D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.583861 1 C px 71 8.583861 2 C px - 198 6.825073 4 Br s 498 -6.825073 8 Br s - 216 6.143510 4 Br px 516 6.143510 8 Br px - 199 -6.000412 4 Br s 499 6.000412 8 Br s - 197 -5.529227 4 Br s 497 5.529227 8 Br s - - Vector 516 Occ=0.000000D+00 E= 8.575738D+00 Symmetry=eu - MO Center= 2.5D-13, 5.4D-13, -5.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.583861 1 C py 72 8.583861 2 C py - 123 6.142975 3 Br s 348 -6.142975 6 Br s - 273 -5.678399 5 Br s 423 5.678399 7 Br s - 124 -5.400730 3 Br s 349 5.400730 6 Br s - 292 5.062341 5 Br py 442 5.062341 7 Br py - - Vector 517 Occ=0.000000D+00 E= 8.879652D+00 Symmetry=a2u - MO Center= 2.0D-13, 3.9D-13, -7.8D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.070226 1 C s 63 -7.070226 2 C s - 5 -5.631003 1 C s 62 5.631003 2 C s - 4 3.293963 1 C s 61 -3.293963 2 C s - 7 2.260651 1 C s 64 -2.260651 2 C s - 16 2.008398 1 C pz 73 2.008398 2 C pz - - Vector 518 Occ=0.000000D+00 E= 9.154553D+00 Symmetry=a1g - MO Center= 5.5D-13, 2.0D-13, 8.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.157540 1 C s 63 -8.157540 2 C s - 5 7.673270 1 C s 62 7.673270 2 C s - 7 -4.969553 1 C s 64 -4.969553 2 C s - 4 -3.952584 1 C s 61 -3.952584 2 C s - 216 -2.434859 4 Br px 292 2.434859 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.358828D+01 Symmetry=eg - MO Center= 7.7D-13, -6.6D-13, 1.2D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 2.322185 4 Br py 508 -2.322185 8 Br py - 211 -2.123947 4 Br py 511 2.123947 8 Br py - 282 -1.576398 5 Br px 432 1.576398 7 Br px - 285 1.442234 5 Br px 435 -1.442234 7 Br px - 134 1.275445 3 Br pz 359 -1.275445 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.358828D+01 Symmetry=eg - MO Center= 1.6D-14, -2.3D-15, -1.1D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.725777 5 Br px 432 -1.725777 7 Br px - 133 1.715057 3 Br py 358 -1.715057 6 Br py - 285 -1.577984 5 Br px 435 1.577984 7 Br px - 136 -1.569165 3 Br py 361 1.569165 6 Br py - 132 1.485612 3 Br px 357 -1.485612 6 Br px - - Vector 521 Occ=0.000000D+00 E= 1.360399D+01 Symmetry=a1g - MO Center= -1.3D-15, -5.6D-15, -5.2D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.828800 3 Br pz 209 1.828800 4 Br pz - 284 1.828800 5 Br pz 359 -1.828800 6 Br pz - 434 -1.828800 7 Br pz 509 -1.828800 8 Br pz - 137 -1.684837 3 Br pz 212 -1.684837 4 Br pz - 287 -1.684837 5 Br pz 362 1.684837 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.364744D+01 Symmetry=eu - MO Center= -9.7D-14, 5.3D-14, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.974653 3 Br pz 359 1.974653 6 Br pz - 137 -1.823844 3 Br pz 362 -1.823844 6 Br pz - 282 -1.650251 5 Br px 432 -1.650251 7 Br px - 285 1.521953 5 Br px 435 1.521953 7 Br px - 208 1.421092 4 Br py 508 1.421092 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.364744D+01 Symmetry=eu - MO Center= 4.3D-14, 5.3D-14, 5.4D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.902660 5 Br pz 434 1.902660 7 Br pz - 287 -1.757349 5 Br pz 437 -1.757349 7 Br pz - 209 -1.517540 4 Br pz 509 -1.517540 8 Br pz - 212 1.401642 4 Br pz 512 1.401642 8 Br pz - 132 -1.326647 3 Br px 357 -1.326647 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.365548D+01 Symmetry=a1u - MO Center= -1.9D-13, -7.2D-14, 1.7D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.937360 4 Br py 282 1.937360 5 Br px - 432 1.937360 7 Br px 508 1.937360 8 Br py - 211 -1.792251 4 Br py 285 -1.792251 5 Br px - 435 -1.792251 7 Br px 511 -1.792251 8 Br py - 132 -1.418246 3 Br px 133 -1.418246 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.367892D+01 Symmetry=eu - MO Center= -6.2D-13, 4.3D-13, -3.8D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.018969 5 Br px 432 2.018969 7 Br px - 285 -1.885986 5 Br px 435 -1.885986 7 Br px - 134 1.617074 3 Br pz 359 1.617074 6 Br pz - 208 -1.554070 4 Br py 508 -1.554070 8 Br py - 137 -1.508484 3 Br pz 362 -1.508484 6 Br pz - - Vector 526 Occ=0.000000D+00 E= 1.367892D+01 Symmetry=eu - MO Center= 9.2D-14, 1.6D-13, 5.7D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.642879 3 Br py 358 1.642879 6 Br py - 284 1.558117 5 Br pz 434 1.558117 7 Br pz - 136 -1.534170 3 Br py 208 1.540285 4 Br py - 361 -1.534170 6 Br py 508 1.540285 8 Br py - 132 1.494837 3 Br px 357 1.494837 6 Br px - - Vector 527 Occ=0.000000D+00 E= 1.373055D+01 Symmetry=a2u - MO Center= -8.5D-13, -6.2D-13, -2.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.280490 1 C s 64 -3.280490 2 C s - 134 1.802573 3 Br pz 209 1.802573 4 Br pz - 284 1.802573 5 Br pz 359 1.802573 6 Br pz - 434 1.802573 7 Br pz 509 1.802573 8 Br pz - 137 -1.688744 3 Br pz 212 -1.688744 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.373361D+01 Symmetry=a2g - MO Center= 2.5D-15, 4.4D-14, 2.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.956790 4 Br py 282 1.956790 5 Br px - 432 -1.956790 7 Br px 508 -1.956790 8 Br py - 211 -1.836576 4 Br py 285 -1.836576 5 Br px - 435 1.836576 7 Br px 511 1.836576 8 Br py - 132 -1.432469 3 Br px 133 -1.432469 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.373379D+01 Symmetry=eg - MO Center= 1.7D-13, -1.6D-13, -3.1D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.231929 3 Br pz 359 -2.231929 6 Br pz - 137 -2.090834 3 Br pz 362 2.090834 6 Br pz - 140 1.227936 3 Br pz 209 -1.222819 4 Br pz - 365 -1.227936 6 Br pz 509 1.222819 8 Br pz - 212 1.145517 4 Br pz 512 -1.145517 8 Br pz - - Vector 530 Occ=0.000000D+00 E= 1.373379D+01 Symmetry=eg - MO Center= 6.7D-13, 7.8D-13, -1.7D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 -1.994600 5 Br pz 434 1.994600 7 Br pz - 209 1.871215 4 Br pz 287 1.868508 5 Br pz - 437 -1.868508 7 Br pz 509 -1.871215 8 Br pz - 212 -1.752923 4 Br pz 512 1.752923 8 Br pz - 290 -1.097365 5 Br pz 440 1.097365 7 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.410036D+01 Symmetry=a2u - MO Center= 1.0D-13, -2.8D-13, -3.1D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -1.860979 4 Br px 286 1.860979 5 Br py - 436 1.860979 7 Br py 510 -1.860979 8 Br px - 207 1.834111 4 Br px 283 -1.834111 5 Br py - 433 -1.834111 7 Br py 507 1.834111 8 Br px - 6 1.802513 1 C s 63 -1.802513 2 C s - - Vector 532 Occ=0.000000D+00 E= 1.411486D+01 Symmetry=a1g - MO Center= -1.9D-14, -3.4D-14, 4.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.565390 1 C s 64 2.565390 2 C s - 6 -2.095893 1 C s 63 -2.095893 2 C s - 210 1.949668 4 Br px 286 -1.949668 5 Br py - 436 1.949668 7 Br py 510 -1.949668 8 Br px - 207 -1.896330 4 Br px 283 1.896330 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.418162D+01 Symmetry=eu - MO Center= -1.0D-14, -5.1D-14, 1.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.802173 5 Br s 425 -2.802173 7 Br s - 286 2.628397 5 Br py 436 2.628397 7 Br py - 283 -2.532078 5 Br py 433 -2.532078 7 Br py - 200 -2.234979 4 Br s 500 2.234979 8 Br s - 210 2.074532 4 Br px 510 2.074532 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.418162D+01 Symmetry=eu - MO Center= 1.4D-11, -2.1D-11, -3.9D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.908201 3 Br s 350 -2.908201 6 Br s - 135 2.039252 3 Br px 360 2.039252 6 Br px - 136 -1.981746 3 Br py 361 -1.981746 6 Br py - 132 -1.966530 3 Br px 357 -1.966530 6 Br px - 200 -1.945304 4 Br s 500 1.945304 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.420595D+01 Symmetry=eg - MO Center= 5.6D-12, 8.4D-12, 8.9D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.795283 4 Br px 510 2.795283 8 Br px - 200 2.741258 4 Br s 500 2.741258 8 Br s - 207 2.694467 4 Br px 507 -2.694467 8 Br px - 213 2.155421 4 Br px 513 -2.155421 8 Br px - 216 -2.107636 4 Br px 516 2.107636 8 Br px - - Vector 536 Occ=0.000000D+00 E= 1.420595D+01 Symmetry=eg - MO Center= -1.9D-11, 1.3D-11, 3.1D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.558982 3 Br s 350 2.558982 6 Br s - 286 -2.204113 5 Br py 436 2.204113 7 Br py - 275 -2.189016 5 Br s 425 -2.189016 7 Br s - 283 2.124914 5 Br py 433 -2.124914 7 Br py - 135 1.947163 3 Br px 360 -1.947163 6 Br px - - Vector 537 Occ=0.000000D+00 E= 2.801751D+01 Symmetry=a1g - MO Center= 1.1D-15, 5.3D-15, 2.2D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.266898 1 C s 63 4.266898 2 C s - 5 -3.844801 1 C s 62 -3.844801 2 C s - 4 3.710445 1 C s 61 3.710445 2 C s - 3 -3.620305 1 C s 60 -3.620305 2 C s - 2 1.466653 1 C s 59 1.466653 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.811603D+01 Symmetry=a2u - MO Center= 2.6D-15, -3.7D-16, -1.2D-14, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.795981 1 C s 63 -6.795981 2 C s - 5 -4.302034 1 C s 62 4.302034 2 C s - 4 3.760878 1 C s 61 -3.760878 2 C s - 3 -3.686941 1 C s 60 3.686941 2 C s - 7 3.508101 1 C s 64 -3.508101 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.921400D+01 Symmetry=a1g - MO Center= 1.5D-14, -5.4D-14, -6.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -4.996566 3 Br s 196 -4.996566 4 Br s - 271 -4.996566 5 Br s 346 -4.996566 6 Br s - 421 -4.996566 7 Br s 496 -4.996566 8 Br s - 120 4.931891 3 Br s 195 4.931891 4 Br s - 270 4.931891 5 Br s 345 4.931891 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.932443D+01 Symmetry=a2u - MO Center= 6.4D-15, -1.2D-14, 6.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.140373 3 Br s 196 -5.140373 4 Br s - 271 -5.140373 5 Br s 346 5.140373 6 Br s - 421 5.140373 7 Br s 496 5.140373 8 Br s - 120 5.045685 3 Br s 195 5.045685 4 Br s - 270 5.045685 5 Br s 345 -5.045685 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.936933D+01 Symmetry=eg - MO Center= 1.2D-14, -1.4D-15, -8.3D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.203655 5 Br s 421 -7.203655 7 Br s - 270 7.059432 5 Br s 420 7.059432 7 Br s - 121 4.662534 3 Br s 346 4.662534 6 Br s - 120 -4.569185 3 Br s 345 -4.569185 6 Br s - 272 4.437631 5 Br s 422 4.437631 7 Br s - - Vector 542 Occ=0.000000D+00 E= 2.936933D+01 Symmetry=eg - MO Center= -5.8D-14, 6.1D-15, 1.1D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -6.850947 4 Br s 496 -6.850947 8 Br s - 195 6.713785 4 Br s 495 6.713785 8 Br s - 121 5.626150 3 Br s 346 5.626150 6 Br s - 120 -5.513509 3 Br s 345 -5.513509 6 Br s - 197 4.220355 4 Br s 497 4.220355 8 Br s - - Vector 543 Occ=0.000000D+00 E= 2.948228D+01 Symmetry=eu - MO Center= -1.2D-14, -3.7D-14, -1.1D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.984422 5 Br s 421 6.984422 7 Br s - 270 6.804903 5 Br s 420 -6.804903 7 Br s - 196 5.570787 4 Br s 496 -5.570787 8 Br s - 195 -5.427602 4 Br s 495 5.427602 8 Br s - 272 4.362175 5 Br s 422 -4.362175 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.948228D+01 Symmetry=eu - MO Center= -4.3D-14, 1.3D-14, 3.1D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.248753 3 Br s 346 7.248753 6 Br s - 120 7.062440 3 Br s 345 -7.062440 6 Br s - 196 4.848621 4 Br s 496 -4.848621 8 Br s - 195 -4.723998 4 Br s 495 4.723998 8 Br s - 122 4.527265 3 Br s 347 -4.527265 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.484767D+01 Symmetry=a1g - MO Center= -4.3D-15, 2.8D-15, -1.7D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.833985 3 Br s 194 5.833985 4 Br s - 269 5.833985 5 Br s 344 5.833985 6 Br s - 419 5.833985 7 Br s 494 5.833985 8 Br s - 120 -5.420032 3 Br s 195 -5.420032 4 Br s - 270 -5.420032 5 Br s 345 -5.420032 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.499562D+01 Symmetry=a2u - MO Center= 2.4D-10, 1.3D-10, -2.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.852940 3 Br s 194 5.852940 4 Br s - 269 5.852940 5 Br s 344 -5.852940 6 Br s - 419 -5.852940 7 Br s 494 -5.852940 8 Br s - 120 -5.458163 3 Br s 195 -5.458163 4 Br s - 270 -5.458163 5 Br s 345 5.458163 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.503887D+01 Symmetry=eg - MO Center= -1.7D-10, 4.2D-12, 1.2D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.115772 4 Br s 494 8.115772 8 Br s - 195 -7.576006 4 Br s 495 -7.576006 8 Br s - 119 -5.499009 3 Br s 344 -5.499009 6 Br s - 120 5.133279 3 Br s 345 5.133279 6 Br s - 196 4.947844 4 Br s 496 4.947844 8 Br s - - Vector 548 Occ=0.000000D+00 E= 9.503887D+01 Symmetry=eg - MO Center= -2.5D-11, -1.6D-10, 8.8D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.860498 5 Br s 419 7.860498 7 Br s - 270 -7.337710 5 Br s 420 -7.337710 7 Br s - 119 -6.196433 3 Br s 344 -6.196433 6 Br s - 120 5.784319 3 Br s 345 5.784319 6 Br s - 271 4.792214 5 Br s 421 4.792214 7 Br s - - Vector 549 Occ=0.000000D+00 E= 9.514184D+01 Symmetry=eu - MO Center= -7.5D-11, -2.4D-11, -1.2D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.219612 4 Br s 494 -8.219612 8 Br s - 195 -7.692759 4 Br s 495 7.692759 8 Br s - 119 -5.126101 3 Br s 344 5.126101 6 Br s - 196 5.053938 4 Br s 496 -5.053938 8 Br s - 120 4.797533 3 Br s 345 -4.797533 6 Br s - - Vector 550 Occ=0.000000D+00 E= 9.514184D+01 Symmetry=eu - MO Center= 2.8D-11, 5.4D-11, -8.3D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.705151 5 Br s 419 -7.705151 7 Br s - 270 -7.211273 5 Br s 420 7.211273 7 Br s - 119 -6.531635 3 Br s 344 6.531635 6 Br s - 120 6.112976 3 Br s 345 -6.112976 6 Br s - 271 4.737615 5 Br s 421 -4.737615 7 Br s - - Vector 551 Occ=0.000000D+00 E= 1.471823D+02 Symmetry=a1g - MO Center= 5.9D-16, -1.4D-16, 1.3D-15, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.165430 1 C s 59 6.165430 2 C s - 1 -5.445055 1 C s 58 -5.445055 2 C s - 6 1.934932 1 C s 63 1.934932 2 C s - 3 -1.729807 1 C s 60 -1.729807 2 C s - 5 -1.698820 1 C s 62 -1.698820 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472199D+02 Symmetry=a2u - MO Center= 5.6D-17, -5.2D-17, -6.4D-15, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.166665 1 C s 59 -6.166665 2 C s - 1 -5.445591 1 C s 58 5.445591 2 C s - 6 2.992242 1 C s 63 -2.992242 2 C s - 5 -1.865432 1 C s 62 1.865432 2 C s - 3 -1.728733 1 C s 60 1.728733 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217646D+02 Symmetry=a1g - MO Center= 2.6D-11, -6.9D-12, 1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.470575 3 Br s 194 -4.470575 4 Br s - 269 -4.470575 5 Br s 344 -4.470575 6 Br s - 419 -4.470575 7 Br s 494 -4.470575 8 Br s - 118 4.314045 3 Br s 193 4.314045 4 Br s - 268 4.314045 5 Br s 343 4.314045 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219055D+02 Symmetry=a2u - MO Center= 2.5D-10, 4.0D-10, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.485246 3 Br s 194 -4.485246 4 Br s - 269 -4.485246 5 Br s 344 4.485246 6 Br s - 419 4.485246 7 Br s 494 4.485246 8 Br s - 118 4.320668 3 Br s 193 4.320668 4 Br s - 268 4.320668 5 Br s 343 -4.320668 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219446D+02 Symmetry=eg - MO Center= -2.0D-10, 2.5D-11, 1.7D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -5.885926 4 Br s 494 -5.885926 8 Br s - 193 5.667306 4 Br s 493 5.667306 8 Br s - 119 5.003664 3 Br s 344 5.003664 6 Br s - 118 -4.817814 3 Br s 343 -4.817814 6 Br s - 195 4.165858 4 Br s 495 4.165858 8 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219446D+02 Symmetry=eg - MO Center= -5.2D-11, -4.2D-10, 4.6D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.287108 5 Br s 419 -6.287108 7 Br s - 268 6.053587 5 Br s 418 6.053587 7 Br s - 270 4.449801 5 Br s 420 4.449801 7 Br s - 119 3.907615 3 Br s 344 3.907615 6 Br s - 267 -3.872112 5 Br s 417 -3.872112 7 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220415D+02 Symmetry=eu - MO Center= -2.1D-11, 1.4D-11, -1.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.245288 3 Br s 344 6.245288 6 Br s - 118 6.006164 3 Br s 343 -6.006164 6 Br s - 120 4.431764 3 Br s 345 -4.431764 6 Br s - 194 4.177469 4 Br s 494 -4.177469 8 Br s - 193 -4.017519 4 Br s 493 4.017519 8 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220415D+02 Symmetry=eu - MO Center= -5.9D-12, -7.4D-12, -6.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.017582 5 Br s 419 6.017582 7 Br s - 268 5.787176 5 Br s 418 -5.787176 7 Br s - 194 4.799575 4 Br s 494 -4.799575 8 Br s - 193 -4.615805 4 Br s 493 4.615805 8 Br s - 270 4.270180 5 Br s 420 -4.270180 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819191D+03 Symmetry=a1g - MO Center= -1.8D-15, -1.1D-12, -2.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775716 3 Br s 191 3.775716 4 Br s - 266 3.775716 5 Br s 341 3.775716 6 Br s - 416 3.775716 7 Br s 491 3.775716 8 Br s - 117 -2.899614 3 Br s 192 -2.899614 4 Br s - 267 -2.899614 5 Br s 342 -2.899614 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819453D+03 Symmetry=a2u - MO Center= -2.2D-10, 6.3D-10, 2.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776364 3 Br s 191 3.776364 4 Br s - 266 3.776364 5 Br s 341 -3.776364 6 Br s - 416 -3.776364 7 Br s 491 -3.776364 8 Br s - 117 -2.901191 3 Br s 192 -2.901191 4 Br s - 267 -2.901191 5 Br s 342 2.901191 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819524D+03 Symmetry=eg - MO Center= 3.1D-10, -5.9D-10, -7.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.097325 3 Br s 341 5.097325 6 Br s - 117 -3.916412 3 Br s 266 -3.929362 5 Br s - 342 -3.916412 6 Br s 416 -3.929362 7 Br s - 118 3.707378 3 Br s 343 3.707378 6 Br s - 119 -3.380545 3 Br s 344 -3.380545 6 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819524D+03 Symmetry=eg - MO Center= -8.2D-11, -4.4D-11, -4.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.211560 4 Br s 491 5.211560 8 Br s - 192 -4.004181 4 Br s 492 -4.004181 8 Br s - 193 3.790463 4 Br s 493 3.790463 8 Br s - 266 -3.617266 5 Br s 416 -3.617266 7 Br s - 194 -3.456305 4 Br s 494 -3.456305 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819703D+03 Symmetry=eu - MO Center= -2.5D-13, 2.0D-12, -8.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.269806 5 Br s 416 -5.269806 7 Br s - 267 -4.049959 5 Br s 417 4.049959 7 Br s - 268 3.836411 5 Br s 418 -3.836411 7 Br s - 269 -3.502395 5 Br s 419 3.502395 7 Br s - 116 -3.390038 3 Br s 341 3.390038 6 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819703D+03 Symmetry=eu - MO Center= 4.9D-13, 1.2D-12, 2.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 4.999763 4 Br s 491 -4.999763 8 Br s - 116 -4.127808 3 Br s 341 4.127808 6 Br s - 192 -3.842425 4 Br s 492 3.842425 8 Br s - 193 3.639820 4 Br s 493 -3.639820 8 Br s - 194 -3.322921 4 Br s 494 3.322921 8 Br s - - center of mass - -------------- - x = 0.00000000 y = -0.00000000 z = 0.00000000 + Vector 1 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=eu + MO Center= 1.7D-16, 4.2D-17, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512564 5 Br s 255 0.512564 7 Br s + 111 0.483579 4 Br s 303 -0.483579 8 Br s + 63 0.028985 3 Br s 207 -0.028985 6 Br s - moments of inertia (a.u.) - ------------------ - 6594.642398906948 0.000000000000 0.000000000000 - 0.000000000000 6594.642398906947 0.000000000000 - 0.000000000000 0.000000000000 5787.379566359692 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 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 -86.599972 -676.956004 -676.956004 1267.312037 - 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 -86.599972 -676.956004 -676.956004 1267.312037 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -89.283389 -856.700038 -856.700038 1624.116686 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 8 - No. of electrons : 222 - Alpha electrons : 111 - Beta electrons : 111 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - PW6B95 Method XC Functional - Hartree-Fock (Exact) Exchange 0.280 - PW6B95 GGA Exchange Functional 0.720 - PW6B95 Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 - Br 1.15 140 13.0 974 - Grid pruning is: on - Number of quadrature shells: 210 - 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. + Vector 2 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=eu + MO Center= 2.5D-16, -3.1D-16, 7.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575123 3 Br s 207 -0.575123 6 Br s + 111 -0.312664 4 Br s 303 0.312664 8 Br s + 159 -0.262460 5 Br s 255 0.262460 7 Br s - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + Vector 3 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=a1g + MO Center= -2.8D-16, -3.6D-16, -2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s - - 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 + Vector 4 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=a2u + MO Center= 5.6D-17, -3.2D-16, -8.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s - - - NWChem DFT Gradient Module - -------------------------- - - - vdw 4 DOI 10.1002/jcc.21759 - - + Vector 5 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=eg + MO Center= -8.3D-16, 3.7D-16, -3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.573313 3 Br s 207 0.573313 6 Br s + 111 -0.333452 4 Br s 303 -0.333452 8 Br s + 159 -0.239862 5 Br s 255 -0.239862 7 Br s - charge = 0.00 - wavefunction = closed shell + Vector 6 Occ=2.000000D+00 E=-4.837891D+02 Symmetry=eg + MO Center= -2.2D-16, -4.2D-17, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.523521 5 Br s 255 0.523521 7 Br s + 111 -0.469487 4 Br s 303 -0.469487 8 Br s + 63 -0.054034 3 Br s 207 -0.054034 6 Br s - Rotation of axis - Using symmetry + Vector 7 Occ=2.000000D+00 E=-6.281003D+01 Symmetry=eu + MO Center= 1.7D-16, 3.6D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599710 3 Br s 208 -0.599710 6 Br s + 112 -0.325749 4 Br s 304 0.325749 8 Br s + 160 -0.273961 5 Br s 256 0.273961 7 Br s + 63 -0.188069 3 Br s 207 0.188069 6 Br s + 111 0.102155 4 Br s 303 -0.102155 8 Br s + Vector 8 Occ=2.000000D+00 E=-6.281003D+01 Symmetry=eu + MO Center= 6.1D-16, -4.2D-17, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534314 5 Br s 256 0.534314 7 Br s + 112 0.504414 4 Br s 304 -0.504414 8 Br s + 159 0.167561 5 Br s 255 -0.167561 7 Br s + 111 -0.158184 4 Br s 303 0.158184 8 Br s + 64 0.029899 3 Br s 208 -0.029899 6 Br s - DFT ENERGY GRADIENTS + Vector 9 Occ=2.000000D+00 E=-6.281003D+01 Symmetry=a1g + MO Center= -5.6D-17, -2.9D-16, -5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s - atom coordinates gradient - x y z x y z - 1 C -0.000000 -0.000000 1.479223 -0.000000 0.000000 -0.000066 - 2 C 0.000000 -0.000000 -1.479223 0.000000 -0.000000 0.000066 - 3 Br -2.456587 2.456587 2.758415 -0.005901 0.005901 0.002905 - 4 Br 3.355760 0.899173 2.758415 0.008061 0.002160 0.002905 - 5 Br -0.899173 -3.355760 2.758415 -0.002160 -0.008061 0.002905 - 6 Br 2.456587 -2.456587 -2.758415 0.005901 -0.005901 -0.002905 - 7 Br 0.899173 3.355760 -2.758415 0.002160 0.008061 -0.002905 - 8 Br -3.355760 -0.899173 -2.758415 -0.008061 -0.002160 -0.002905 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.02 | 3.24 | - ---------------------------------------- - | WALL | 0.02 | 3.24 | - ---------------------------------------- - no constraints, skipping 0.000000000000000 + Vector 10 Occ=2.000000D+00 E=-6.281002D+01 Symmetry=a2u + MO Center= 5.6D-17, -1.4D-16, 2.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424578 3 Br s 112 0.424578 4 Br s + 160 0.424578 5 Br s 208 -0.424578 6 Br s + 256 -0.424578 7 Br s 304 -0.424578 8 Br s + 63 -0.133152 3 Br s 111 -0.133152 4 Br s + 159 -0.133152 5 Br s 207 0.133152 6 Br s -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -15528.34933023 0.0D+00 0.00884 0.00441 0.00000 0.00000 95.3 - + Vector 11 Occ=2.000000D+00 E=-6.281002D+01 Symmetry=eg + MO Center= 1.1D-16, 8.3D-17, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.599488 4 Br s 304 0.599488 8 Br s + 64 -0.329020 3 Br s 208 -0.329020 6 Br s + 160 -0.270468 5 Br s 256 -0.270468 7 Br s + 111 -0.188007 4 Br s 303 -0.188007 8 Br s + 63 0.103185 3 Br s 207 0.103185 6 Br s + Vector 12 Occ=2.000000D+00 E=-6.281002D+01 Symmetry=eg + MO Center= -5.8D-16, 1.4D-16, 3.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.536075 5 Br s 256 -0.536075 7 Br s + 64 0.502270 3 Br s 208 0.502270 6 Br s + 159 0.168120 5 Br s 255 0.168120 7 Br s + 63 -0.157518 3 Br s 207 -0.157518 6 Br s + 112 0.033805 4 Br s 304 0.033805 8 Br s + Vector 13 Occ=2.000000D+00 E=-5.658343D+01 Symmetry=a1g + MO Center= -5.5D-09, -3.3D-09, -3.4D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365442 4 Br px 166 -0.365442 5 Br py + 262 0.365442 7 Br py 309 -0.365442 8 Br px + 69 -0.267522 3 Br px 70 0.267522 3 Br py + 213 0.267522 6 Br px 214 -0.267522 6 Br py + 71 0.146093 3 Br pz 119 0.146093 4 Br pz - Z-matrix (autoz) - -------- + Vector 14 Occ=2.000000D+00 E=-5.658342D+01 Symmetry=eu + MO Center= 1.4D-09, -1.3D-09, 5.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377956 3 Br px 70 -0.378030 3 Br py + 213 0.377956 6 Br px 214 -0.378030 6 Br py + 117 0.280500 4 Br px 309 0.280500 8 Br px + 166 -0.235382 5 Br py 262 -0.235382 7 Br py + 71 -0.205851 3 Br pz 215 -0.205851 6 Br pz - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.56554 0.00865 - 2 Stretch 1 3 1.95910 0.00884 - 3 Stretch 1 4 1.95910 0.00884 - 4 Stretch 1 5 1.95910 0.00884 - 5 Stretch 2 6 1.95910 0.00884 - 6 Stretch 2 7 1.95910 0.00884 - 7 Stretch 2 8 1.95910 0.00884 - 8 Bend 1 2 6 110.21392 -0.00015 - 9 Bend 1 2 7 110.21392 -0.00015 - 10 Bend 1 2 8 110.21392 -0.00015 - 11 Bend 2 1 3 110.21392 -0.00015 - 12 Bend 2 1 4 110.21392 -0.00015 - 13 Bend 2 1 5 110.21392 -0.00015 - 14 Bend 3 1 4 108.71842 0.00015 - 15 Bend 3 1 5 108.71842 0.00015 - 16 Bend 4 1 5 108.71842 0.00015 - 17 Bend 6 2 7 108.71842 0.00015 - 18 Bend 6 2 8 108.71842 0.00015 - 19 Bend 7 2 8 108.71842 0.00015 - 20 Torsion 3 1 2 6 -180.00000 0.00000 - 21 Torsion 3 1 2 7 60.00000 -0.00000 - 22 Torsion 3 1 2 8 -60.00000 0.00000 - 23 Torsion 4 1 2 6 60.00000 -0.00000 - 24 Torsion 4 1 2 7 -60.00000 -0.00000 - 25 Torsion 4 1 2 8 180.00000 0.00000 - 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 -180.00000 -0.00000 - 28 Torsion 5 1 2 8 60.00000 0.00000 - - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - - NWChem DFT Module - ----------------- - - - vdw 4 DOI 10.1002/jcc.21759 - - + Vector 15 Occ=2.000000D+00 E=-5.658342D+01 Symmetry=eu + MO Center= 4.1D-09, 4.5D-09, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.460314 5 Br py 262 0.460314 7 Br py + 117 0.434296 4 Br px 309 0.434296 8 Br px + 167 -0.183463 5 Br pz 263 -0.183463 7 Br pz + 119 0.173081 4 Br pz 311 0.173081 8 Br pz + 165 0.122849 5 Br px 261 0.122849 7 Br px + Vector 16 Occ=2.000000D+00 E=-5.658342D+01 Symmetry=a2u + MO Center= -1.7D-16, -1.4D-16, 3.4D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365943 4 Br px 166 -0.365943 5 Br py + 262 -0.365943 7 Br py 309 0.365943 8 Br px + 69 -0.267889 3 Br px 70 0.267889 3 Br py + 213 -0.267889 6 Br px 214 0.267889 6 Br py + 71 0.144765 3 Br pz 119 0.144765 4 Br pz - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + Vector 17 Occ=2.000000D+00 E=-5.658341D+01 Symmetry=eg + MO Center= 3.3D-16, 0.0D+00, 7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.515943 5 Br py 262 -0.515943 7 Br py + 117 0.292506 4 Br px 309 -0.292506 8 Br px + 167 -0.204319 5 Br pz 263 0.204319 7 Br pz + 69 -0.164164 3 Br px 213 0.164164 6 Br px + 70 0.163188 3 Br py 214 -0.163188 6 Br py + Vector 18 Occ=2.000000D+00 E=-5.658341D+01 Symmetry=eg + MO Center= -1.1D-16, -3.3D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.426846 4 Br px 309 -0.426846 8 Br px + 69 0.341381 3 Br px 70 -0.341849 3 Br py + 213 -0.341381 6 Br px 214 0.341849 6 Br py + 71 -0.184806 3 Br pz 215 0.184806 6 Br pz + 119 0.169085 4 Br pz 311 -0.169085 8 Br pz - Symmetry analysis of basis - -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - - 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 0.00000000 0.00000000 0.75910636 - 2 C 6.0000 -0.00000000 -0.00000000 -0.75910636 - 3 Br 35.0000 -1.28217702 1.28217702 1.45113530 - 4 Br 35.0000 1.75148638 0.46930936 1.45113530 - 5 Br 35.0000 -0.46930936 -1.75148638 1.45113530 - 6 Br 35.0000 1.28217702 -1.28217702 -1.45113530 - 7 Br 35.0000 0.46930936 1.75148638 -1.45113530 - 8 Br 35.0000 -1.75148638 -0.46930936 -1.45113530 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - + Vector 19 Occ=2.000000D+00 E=-5.657934D+01 Symmetry=a1g + MO Center= -4.9D-09, 5.5D-09, 2.5D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378351 3 Br pz 119 0.378351 4 Br pz + 167 0.378351 5 Br pz 215 -0.378351 6 Br pz + 263 -0.378351 7 Br pz 311 -0.378351 8 Br pz + 117 -0.141138 4 Br px 166 0.141138 5 Br py + 262 -0.141138 7 Br py 309 0.141138 8 Br px - Effective nuclear repulsion energy (a.u.) 3382.9615334682 + Vector 20 Occ=2.000000D+00 E=-5.657933D+01 Symmetry=eu + MO Center= 5.4D-09, -4.9D-09, 6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.532599 3 Br pz 215 0.532599 6 Br pz + 119 -0.289545 4 Br pz 311 -0.289545 8 Br pz + 167 -0.243053 5 Br pz 263 -0.243053 7 Br pz + 69 0.146850 3 Br px 213 0.146850 6 Br px + 70 -0.143357 3 Br py 214 -0.143357 6 Br py - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - + Vector 21 Occ=2.000000D+00 E=-5.657933D+01 Symmetry=eu + MO Center= 2.0D-09, -3.1D-09, 5.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.474665 5 Br pz 263 -0.474665 7 Br pz + 119 0.447823 4 Br pz 311 0.447823 8 Br pz + 166 -0.170865 5 Br py 262 -0.170865 7 Br py + 117 -0.159768 4 Br px 309 -0.159768 8 Br px + 118 -0.070394 4 Br py 310 -0.070394 8 Br py + Vector 22 Occ=2.000000D+00 E=-5.657932D+01 Symmetry=eg + MO Center= 1.0D-11, 1.1D-11, -3.2D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.533730 3 Br pz 215 -0.533730 6 Br pz + 167 -0.306798 5 Br pz 263 0.306798 7 Br pz + 119 -0.226932 4 Br pz 311 0.226932 8 Br pz + 69 0.144680 3 Br px 70 -0.144040 3 Br py + 213 -0.144680 6 Br px 214 0.144040 6 Br py - Z-matrix (autoz) - -------- + Vector 23 Occ=2.000000D+00 E=-5.657932D+01 Symmetry=eg + MO Center= -1.6D-09, 3.1D-09, -5.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.485279 4 Br pz 311 -0.485279 8 Br pz + 167 -0.439169 5 Br pz 263 0.439169 7 Br pz + 117 -0.179875 4 Br px 309 0.179875 8 Br px + 166 -0.163041 5 Br py 262 0.163041 7 Br py + 71 -0.046110 3 Br pz 118 -0.045891 4 Br py - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.51821 - 2 Stretch 1 3 1.94084 - 3 Stretch 1 4 1.94084 - 4 Stretch 1 5 1.94084 - 5 Stretch 2 6 1.94084 - 6 Stretch 2 7 1.94084 - 7 Stretch 2 8 1.94084 - 8 Bend 1 2 6 110.88918 - 9 Bend 1 2 7 110.88918 - 10 Bend 1 2 8 110.88918 - 11 Bend 2 1 3 110.88918 - 12 Bend 2 1 4 110.88918 - 13 Bend 2 1 5 110.88918 - 14 Bend 3 1 4 108.01680 - 15 Bend 3 1 5 108.01680 - 16 Bend 4 1 5 108.01680 - 17 Bend 6 2 7 108.01680 - 18 Bend 6 2 8 108.01680 - 19 Bend 7 2 8 108.01680 - 20 Torsion 3 1 2 6 180.00000 - 21 Torsion 3 1 2 7 60.00000 - 22 Torsion 3 1 2 8 -60.00000 - 23 Torsion 4 1 2 6 60.00000 - 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 - 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 180.00000 - 28 Torsion 5 1 2 8 60.00000 - - - Caching 1-el integrals - Rotation of axis - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 8 - No. of electrons : 222 - Alpha electrons : 111 - Beta electrons : 111 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - PW6B95 Method XC Functional - Hartree-Fock (Exact) Exchange 0.280 - PW6B95 GGA Exchange Functional 0.720 - PW6B95 Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 - Br 1.15 140 13.0 974 - Grid pruning is: on - Number of quadrature shells: 210 - 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. + Vector 24 Occ=2.000000D+00 E=-5.657932D+01 Symmetry=a2u + MO Center= -8.9D-10, -7.4D-10, -2.5D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378878 3 Br pz 119 0.378878 4 Br pz + 167 0.378878 5 Br pz 215 0.378878 6 Br pz + 263 0.378878 7 Br pz 311 0.378878 8 Br pz + 117 -0.139838 4 Br px 166 0.139838 5 Br py + 262 0.139838 7 Br py 309 -0.139838 8 Br px - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + Vector 25 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=eg + MO Center= -1.8D-12, 1.8D-12, 5.1D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404922 3 Br px 70 0.404696 3 Br py + 213 -0.404922 6 Br px 214 -0.404696 6 Br py + 165 0.306499 5 Br px 261 -0.306499 7 Br px + 118 0.247646 4 Br py 310 -0.247646 8 Br py + 166 -0.079878 5 Br py 262 0.079878 7 Br py - - 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 + Vector 26 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=eg + MO Center= -8.2D-09, 9.2D-09, -2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.495595 4 Br py 310 -0.495595 8 Br py + 165 -0.461521 5 Br px 261 0.461521 7 Br px + 117 -0.133997 4 Br px 309 0.133997 8 Br px + 166 0.125153 5 Br py 262 -0.125153 7 Br py + 70 0.026730 3 Br py 214 -0.026730 6 Br py - - - 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 0.00000000 0.00000000 0.75910636 - 2 C 6.0000 -0.00000000 -0.00000000 -0.75910636 - 3 Br 35.0000 -1.28217702 1.28217702 1.45113530 - 4 Br 35.0000 1.75148638 0.46930936 1.45113530 - 5 Br 35.0000 -0.46930936 -1.75148638 1.45113530 - 6 Br 35.0000 1.28217702 -1.28217702 -1.45113530 - 7 Br 35.0000 0.46930936 1.75148638 -1.45113530 - 8 Br 35.0000 -1.75148638 -0.46930936 -1.45113530 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - + Vector 27 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=eu + MO Center= 1.7D-09, 2.0D-09, 9.3D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404184 3 Br px 70 0.402999 3 Br py + 213 0.404184 6 Br px 214 0.402999 6 Br py + 118 0.296100 4 Br py 310 0.296100 8 Br py + 165 0.247760 5 Br px 261 0.247760 7 Br px + 117 -0.093820 4 Br px 309 -0.093820 8 Br px - Effective nuclear repulsion energy (a.u.) 3382.9615334682 + Vector 28 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=eu + MO Center= 9.0D-09, -8.8D-09, 2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493311 5 Br px 261 -0.493311 7 Br px + 118 0.465903 4 Br py 310 0.465903 8 Br py + 166 0.124323 5 Br py 262 0.124323 7 Br py + 117 -0.115476 4 Br px 309 -0.115476 8 Br px + 71 0.046121 3 Br pz 215 0.046121 6 Br pz - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - + Vector 29 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=a2g + MO Center= -2.5D-12, 2.2D-12, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 -0.391774 7 Br px 310 -0.391774 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + Vector 30 Occ=2.000000D+00 E=-5.657927D+01 Symmetry=a1u + MO Center= -2.6D-09, -2.3D-09, -1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py - Z-matrix (autoz) - -------- + Vector 31 Occ=2.000000D+00 E=-1.049570D+01 Symmetry=a1g + MO Center= 2.5D-21, 0.0D+00, -2.6D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430433 1 C s 33 0.430433 2 C s + 1 0.331306 1 C s 32 0.331306 2 C s - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.51821 - 2 Stretch 1 3 1.94084 - 3 Stretch 1 4 1.94084 - 4 Stretch 1 5 1.94084 - 5 Stretch 2 6 1.94084 - 6 Stretch 2 7 1.94084 - 7 Stretch 2 8 1.94084 - 8 Bend 1 2 6 110.88918 - 9 Bend 1 2 7 110.88918 - 10 Bend 1 2 8 110.88918 - 11 Bend 2 1 3 110.88918 - 12 Bend 2 1 4 110.88918 - 13 Bend 2 1 5 110.88918 - 14 Bend 3 1 4 108.01680 - 15 Bend 3 1 5 108.01680 - 16 Bend 4 1 5 108.01680 - 17 Bend 6 2 7 108.01680 - 18 Bend 6 2 8 108.01680 - 19 Bend 7 2 8 108.01680 - 20 Torsion 3 1 2 6 180.00000 - 21 Torsion 3 1 2 7 60.00000 - 22 Torsion 3 1 2 8 -60.00000 - 23 Torsion 4 1 2 6 60.00000 - 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 - 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 180.00000 - 28 Torsion 5 1 2 8 60.00000 - - Dispersion Parameters - --------------------- + Vector 32 Occ=2.000000D+00 E=-1.049550D+01 Symmetry=a2u + MO Center= -8.5D-22, -1.1D-20, -2.7D-16, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430380 1 C s 33 -0.430380 2 C s + 1 0.331344 1 C s 32 -0.331344 2 C s + 5 0.030246 1 C s 36 -0.030246 2 C s + 4 -0.026185 1 C s 35 0.026185 2 C s + 3 0.025317 1 C s 34 -0.025317 2 C s - DFT-D3BJ Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.725700000000 - a1 parameter : 0.207600000000 - a2 parameter : 6.375000000000 - vdW contrib : -0.016785062905 + Vector 33 Occ=2.000000D+00 E=-8.836185D+00 Symmetry=eu + MO Center= -1.4D-16, 2.8D-17, 0.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341006 3 Br s 209 -0.341006 6 Br s + 66 0.291595 3 Br s 210 -0.291595 6 Br s + 64 -0.289771 3 Br s 208 0.289771 6 Br s + 113 -0.185387 4 Br s 305 0.185387 8 Br s + 114 -0.158525 4 Br s 306 0.158525 8 Br s + Vector 34 Occ=2.000000D+00 E=-8.836185D+00 Symmetry=eu + MO Center= 0.0D+00, -2.2D-16, -3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303913 5 Br s 257 0.303913 7 Br s + 113 0.286727 4 Br s 305 -0.286727 8 Br s + 162 -0.259877 5 Br s 258 0.259877 7 Br s + 160 0.258251 5 Br s 256 -0.258251 7 Br s + 114 0.245181 4 Br s 306 -0.245181 8 Br s - Loading old vectors from job with title : + Vector 35 Occ=2.000000D+00 E=-8.836182D+00 Symmetry=a1g + MO Center= -5.6D-17, 4.7D-16, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241434 3 Br s 113 0.241434 4 Br s + 161 0.241434 5 Br s 209 0.241434 6 Br s + 257 0.241434 7 Br s 305 0.241434 8 Br s + 66 0.206440 3 Br s 114 0.206440 4 Br s + 162 0.206440 5 Br s 210 0.206440 6 Br s -vdw 4 DOI 10.1002/jcc.21759 + Vector 36 Occ=2.000000D+00 E=-8.836179D+00 Symmetry=eg + MO Center= 2.2D-16, 2.3D-16, 5.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.340757 4 Br s 305 0.340757 8 Br s + 114 0.291859 4 Br s 306 0.291859 8 Br s + 112 -0.289709 4 Br s 304 -0.289709 8 Br s + 161 -0.187149 5 Br s 257 -0.187149 7 Br s + 162 -0.160293 5 Br s 258 -0.160293 7 Br s - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 eg - 6 eu - - Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g - 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu - 66 eu 67 eg 68 eg 69 eu 70 eu - 71 eg 72 eg 73 a2g 74 a1u 75 eu - 76 eu 77 a2g 78 eg 79 eg 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu - 91 eg 92 eg 93 a1g 94 a2u 95 a1g - 96 eu 97 eu 98 eg 99 eg 100 eg - 101 eg 102 a1g 103 a2u 104 eu 105 eu - 106 eu 107 eu 108 a1u 109 eg 110 eg - 111 a2g 112 a1g 113 a2u 114 eu 115 eu - 116 eg 117 eg 118 a2u 119 a1g 120 eu - 121 eu - - Time after variat. SCF: 95.8 - Time prior to 1st pass: 95.8 + Vector 37 Occ=2.000000D+00 E=-8.836179D+00 Symmetry=eg + MO Center= 4.2D-16, 5.6D-17, -5.6D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.304786 3 Br s 209 0.304786 6 Br s + 161 -0.285422 5 Br s 257 -0.285422 7 Br s + 66 0.261051 3 Br s 210 0.261051 6 Br s + 64 -0.259127 3 Br s 208 -0.259127 6 Br s + 162 -0.244465 5 Br s 258 -0.244465 7 Br s - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + Vector 38 Occ=2.000000D+00 E=-8.836179D+00 Symmetry=a2u + MO Center= 2.8D-16, 5.8D-16, -4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241366 3 Br s 113 0.241366 4 Br s + 161 0.241366 5 Br s 209 -0.241366 6 Br s + 257 -0.241366 7 Br s 305 -0.241366 8 Br s + 66 0.206642 3 Br s 114 0.206642 4 Br s + 162 0.206642 5 Br s 210 -0.206642 6 Br s - Symmetry fudging + Vector 39 Occ=2.000000D+00 E=-6.647124D+00 Symmetry=eu + MO Center= -2.2D-16, -3.3D-16, 2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.490595 5 Br py 265 0.490595 7 Br py + 120 0.462588 4 Br px 312 0.462588 8 Br px + 170 -0.194572 5 Br pz 266 -0.194572 7 Br pz + 166 -0.192660 5 Br py 262 -0.192660 7 Br py + 122 0.183464 4 Br pz 314 0.183464 8 Br pz - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Vector 40 Occ=2.000000D+00 E=-6.647124D+00 Symmetry=eu + MO Center= -2.5D-16, 6.9D-17, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402863 3 Br px 73 -0.402863 3 Br py + 216 0.402863 6 Br px 217 -0.402863 6 Br py + 120 0.299416 4 Br px 312 0.299416 8 Br px + 169 -0.250907 5 Br py 265 -0.250907 7 Br py + 74 -0.218259 3 Br pz 218 -0.218259 6 Br pz - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3489499102 -1.89D+04 1.82D-04 8.94D-03 98.4 + Vector 41 Occ=2.000000D+00 E=-6.647123D+00 Symmetry=eg + MO Center= 2.2D-16, 2.4D-16, -3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.550139 4 Br px 312 -0.550139 8 Br px + 169 0.302517 5 Br py 265 -0.302517 7 Br py + 122 0.218179 4 Br pz 314 -0.218179 8 Br pz + 117 -0.216042 4 Br px 309 0.216042 8 Br px + 72 0.181274 3 Br px 73 -0.181269 3 Br py - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + Vector 42 Occ=2.000000D+00 E=-6.647123D+00 Symmetry=eg + MO Center= 1.9D-16, 2.8D-16, -2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.460588 5 Br py 265 -0.460588 7 Br py + 72 -0.360374 3 Br px 73 0.360377 3 Br py + 216 0.360374 6 Br px 217 -0.360377 6 Br py + 74 0.195234 3 Br pz 218 -0.195234 6 Br pz + 170 -0.182664 5 Br pz 266 0.182664 7 Br pz - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3487917779 1.58D-04 1.11D-04 1.09D-02 101.0 + Vector 43 Occ=2.000000D+00 E=-6.647123D+00 Symmetry=a1g + MO Center= 5.6D-17, 2.2D-16, -4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389623 4 Br px 169 -0.389623 5 Br py + 265 0.389623 7 Br py 312 -0.389623 8 Br px + 72 -0.285224 3 Br px 73 0.285224 3 Br py + 216 0.285224 6 Br px 217 -0.285224 6 Br py + 74 0.154541 3 Br pz 122 0.154541 4 Br pz - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + Vector 44 Occ=2.000000D+00 E=-6.647122D+00 Symmetry=a2u + MO Center= -3.1D-16, -1.1D-16, -8.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389647 4 Br px 169 -0.389647 5 Br py + 265 -0.389647 7 Br py 312 0.389647 8 Br px + 72 -0.285242 3 Br px 73 0.285242 3 Br py + 216 -0.285242 6 Br px 217 0.285242 6 Br py + 74 0.154544 3 Br pz 122 0.154544 4 Br pz - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3495251741 -7.33D-04 4.86D-05 4.36D-03 103.5 + Vector 45 Occ=2.000000D+00 E=-6.634077D+00 Symmetry=eu + MO Center= -3.6D-16, -2.8D-16, -1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.570192 3 Br pz 218 0.570192 6 Br pz + 122 -0.309981 4 Br pz 314 -0.309981 8 Br pz + 170 -0.260211 5 Br pz 266 -0.260211 7 Br pz + 71 -0.223849 3 Br pz 215 -0.223849 6 Br pz + 72 0.154523 3 Br px 73 -0.154460 3 Br py - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + Vector 46 Occ=2.000000D+00 E=-6.634077D+00 Symmetry=eu + MO Center= 7.2D-16, 2.2D-16, 4.4D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.508168 5 Br pz 266 -0.508168 7 Br pz + 122 0.479434 4 Br pz 314 0.479434 8 Br pz + 167 0.199499 5 Br pz 263 0.199499 7 Br pz + 119 -0.188218 4 Br pz 169 -0.187980 5 Br py + 265 -0.187980 7 Br py 311 -0.188218 8 Br pz - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3500260326 -5.01D-04 8.37D-06 3.61D-05 105.5 + Vector 47 Occ=2.000000D+00 E=-6.634077D+00 Symmetry=eg + MO Center= 5.6D-17, 5.6D-17, 0.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.521008 5 Br pz 266 -0.521008 7 Br pz + 122 -0.462737 4 Br pz 314 0.462737 8 Br pz + 167 -0.204537 5 Br pz 263 0.204537 7 Br pz + 169 0.192569 5 Br py 265 -0.192569 7 Br py + 119 0.181661 4 Br pz 311 -0.181661 8 Br pz - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated + Vector 48 Occ=2.000000D+00 E=-6.634077D+00 Symmetry=eg + MO Center= -9.2D-16, 1.7D-16, 2.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.567965 3 Br pz 218 -0.567965 6 Br pz + 122 -0.334446 4 Br pz 314 0.334446 8 Br pz + 170 -0.233519 5 Br pz 266 0.233519 7 Br pz + 71 -0.222971 3 Br pz 215 0.222971 6 Br pz + 72 0.153984 3 Br px 73 -0.153700 3 Br py - Symmetry fudging - d= 0,ls=0.0,diis 5 -15528.3500296576 -3.62D-06 1.51D-06 2.10D-06 108.1 + Vector 49 Occ=2.000000D+00 E=-6.634077D+00 Symmetry=a1g + MO Center= -1.4D-16, -2.4D-14, -7.3D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403676 3 Br pz 122 0.403676 4 Br pz + 170 0.403676 5 Br pz 218 -0.403676 6 Br pz + 266 -0.403676 7 Br pz 314 -0.403676 8 Br pz + 71 -0.158479 3 Br pz 119 -0.158479 4 Br pz + 167 -0.158479 5 Br pz 215 0.158479 6 Br pz - !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated + Vector 50 Occ=2.000000D+00 E=-6.634076D+00 Symmetry=a2u + MO Center= -5.6D-17, 2.5D-16, 7.3D-10, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403722 3 Br pz 122 0.403722 4 Br pz + 170 0.403722 5 Br pz 218 0.403722 6 Br pz + 266 0.403722 7 Br pz 314 0.403722 8 Br pz + 71 -0.158492 3 Br pz 119 -0.158492 4 Br pz + 167 -0.158492 5 Br pz 215 -0.158492 6 Br pz - Symmetry fudging - d= 0,ls=0.0,diis 6 -15528.3500297973 -1.40D-07 4.62D-07 1.74D-07 110.1 + Vector 51 Occ=2.000000D+00 E=-6.633925D+00 Symmetry=a2g + MO Center= -2.5D-16, 5.6D-17, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 -0.417598 7 Br px 313 -0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 0.305703 6 Br px 217 0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + Vector 52 Occ=2.000000D+00 E=-6.633925D+00 Symmetry=a1u + MO Center= -2.5D-16, -4.2D-16, 3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417602 4 Br py 168 0.417602 5 Br px + 264 0.417602 7 Br px 313 0.417602 8 Br py + 72 -0.305706 3 Br px 73 -0.305706 3 Br py + 216 -0.305706 6 Br px 217 -0.305706 6 Br py + 118 -0.163941 4 Br py 165 -0.163941 5 Br px - Total DFT energy = -15528.350029797311 - One electron energy = -28358.700851849353 - Coulomb energy = 10013.346187023561 - Exchange-Corr. energy = -565.940113376855 - Nuclear repulsion energy = 3382.961533468239 + Vector 53 Occ=2.000000D+00 E=-6.633924D+00 Symmetry=eu + MO Center= 1.2D-14, 1.3D-14, 1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431791 3 Br px 73 0.431770 3 Br py + 216 0.431791 6 Br px 217 0.431770 6 Br py + 121 0.320592 4 Br py 313 0.320592 8 Br py + 168 0.269100 5 Br px 264 0.269100 7 Br px + 69 -0.169512 3 Br px 70 -0.169504 3 Br py - Dispersion correction = -0.016785062905 + Vector 54 Occ=2.000000D+00 E=-6.633924D+00 Symmetry=eu + MO Center= -1.2D-14, 1.1D-14, 6.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525700 5 Br px 264 -0.525700 7 Br px + 121 0.495980 4 Br py 313 0.495980 8 Br py + 165 0.206379 5 Br px 261 0.206379 7 Br px + 118 -0.194712 4 Br py 310 -0.194712 8 Br py + 169 0.140723 5 Br py 265 0.140723 7 Br py - Numeric. integr. density = 222.000000332466 + Vector 55 Occ=2.000000D+00 E=-6.633924D+00 Symmetry=eg + MO Center= -2.8D-17, -7.8D-16, 8.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.586734 5 Br px 264 -0.586734 7 Br px + 72 0.256868 3 Br px 73 0.257648 3 Br py + 216 -0.256868 6 Br px 217 -0.257648 6 Br py + 121 -0.235496 4 Br py 313 0.235496 8 Br py + 165 -0.230340 5 Br px 261 0.230340 7 Br px - Total iterative time = 14.4s + Vector 56 Occ=2.000000D+00 E=-6.633924D+00 Symmetry=eg + MO Center= -2.8D-16, -2.5D-16, -3.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.541585 4 Br py 313 -0.541585 8 Br py + 72 0.347743 3 Br px 73 0.347166 3 Br py + 216 -0.347743 6 Br px 217 -0.347166 6 Br py + 118 -0.212615 4 Br py 310 0.212615 8 Br py + 120 -0.145400 4 Br px 312 0.145400 8 Br px + Vector 57 Occ=2.000000D+00 E=-2.728356D+00 Symmetry=a2u + MO Center= 1.4D-16, -4.4D-16, -2.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279218 3 Br d -2 228 -0.279218 6 Br d -2 + 136 -0.241809 4 Br d 2 184 0.241809 5 Br d 2 + 280 -0.241809 7 Br d 2 328 0.241809 8 Br d 2 + 135 0.207029 4 Br d 1 181 0.207029 5 Br d -1 + 277 -0.207029 7 Br d -1 327 -0.207029 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.728356D+00 Symmetry=a1g + MO Center= 5.6D-17, -2.2D-16, -5.6D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279088 3 Br d -2 228 0.279088 6 Br d -2 + 136 -0.241697 4 Br d 2 184 0.241697 5 Br d 2 + 280 0.241697 7 Br d 2 328 -0.241697 8 Br d 2 + 135 0.207361 4 Br d 1 181 0.207361 5 Br d -1 + 277 0.207361 7 Br d -1 327 0.207361 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.728332D+00 Symmetry=eg + MO Center= 1.5D-09, -7.9D-08, 9.8D-09, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.337131 4 Br d 2 328 0.337131 8 Br d 2 + 135 -0.290638 4 Br d 1 327 -0.290638 8 Br d 1 + 184 0.216393 5 Br d 2 280 0.216393 7 Br d 2 + 132 0.194346 4 Br d -2 324 0.194346 8 Br d -2 + 181 0.186162 5 Br d -1 277 0.186162 7 Br d -1 + + Vector 60 Occ=2.000000D+00 E=-2.728332D+00 Symmetry=eg + MO Center= 2.6D-08, -3.1D-08, -4.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.368515 3 Br d -2 228 0.368515 6 Br d -2 + 184 -0.264054 5 Br d 2 280 -0.264054 7 Br d 2 + 181 -0.228075 5 Br d -1 277 -0.228075 7 Br d -1 + 85 -0.201360 3 Br d -1 87 -0.201586 3 Br d 1 + 229 -0.201360 6 Br d -1 231 -0.201586 6 Br d 1 + + Vector 61 Occ=2.000000D+00 E=-2.728330D+00 Symmetry=eu + MO Center= -2.6D-08, 3.1D-08, -6.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.304267 5 Br d 2 280 -0.304267 7 Br d 2 + 136 0.287162 4 Br d 2 328 -0.287162 8 Br d 2 + 181 0.262018 5 Br d -1 277 -0.262018 7 Br d -1 + 135 -0.247225 4 Br d 1 327 0.247225 8 Br d 1 + 180 -0.174810 5 Br d -2 276 0.174810 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.728330D+00 Symmetry=eu + MO Center= -1.4D-09, 7.9D-08, 9.8D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.393743 3 Br d -2 228 -0.393743 6 Br d -2 + 85 -0.215192 3 Br d -1 87 -0.215154 3 Br d 1 + 229 0.215192 6 Br d -1 231 0.215154 6 Br d 1 + 136 0.184685 4 Br d 2 328 -0.184685 8 Br d 2 + 86 0.162845 3 Br d 0 230 -0.162845 6 Br d 0 + + Vector 63 Occ=2.000000D+00 E=-2.724624D+00 Symmetry=a1g + MO Center= -1.2D-08, -3.1D-09, -2.3D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266700 4 Br d 1 181 0.266700 5 Br d -1 + 277 0.266700 7 Br d -1 327 0.266700 8 Br d 1 + 86 -0.214737 3 Br d 0 134 -0.214737 4 Br d 0 + 182 -0.214737 5 Br d 0 230 -0.214737 6 Br d 0 + 278 -0.214737 7 Br d 0 326 -0.214737 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724618D+00 Symmetry=a2u + MO Center= -1.7D-08, -3.9D-09, 2.3D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266998 4 Br d 1 181 0.266998 5 Br d -1 + 277 -0.266998 7 Br d -1 327 -0.266998 8 Br d 1 + 86 -0.214506 3 Br d 0 134 -0.214506 4 Br d 0 + 182 -0.214506 5 Br d 0 230 0.214506 6 Br d 0 + 278 0.214506 7 Br d 0 326 0.214506 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724611D+00 Symmetry=eu + MO Center= -4.5D-08, 3.2D-08, -8.3D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.334077 5 Br d -1 277 0.334077 7 Br d -1 + 135 0.315021 4 Br d 1 327 -0.315021 8 Br d 1 + 182 0.270524 5 Br d 0 278 -0.270524 7 Br d 0 + 134 -0.255241 4 Br d 0 326 0.255241 8 Br d 0 + 184 0.138912 5 Br d 2 280 -0.138912 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724611D+00 Symmetry=eu + MO Center= 5.1D-09, -4.6D-09, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.303551 3 Br d 0 230 -0.303551 6 Br d 0 + 85 0.274801 3 Br d -1 87 0.275245 3 Br d 1 + 229 -0.274801 6 Br d -1 231 -0.275245 6 Br d 1 + 135 0.205582 4 Br d 1 327 -0.205582 8 Br d 1 + 84 0.174971 3 Br d -2 228 -0.174971 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724608D+00 Symmetry=eg + MO Center= 4.9D-08, 9.0D-09, 1.9D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.290550 4 Br d 1 327 0.290550 8 Br d 1 + 86 0.284686 3 Br d 0 230 0.284686 6 Br d 0 + 87 0.261236 3 Br d 1 231 0.261236 6 Br d 1 + 85 0.254583 3 Br d -1 229 0.254583 6 Br d -1 + 134 -0.232953 4 Br d 0 326 -0.232953 8 Br d 0 + + Vector 68 Occ=2.000000D+00 E=-2.724608D+00 Symmetry=eg + MO Center= 2.0D-08, -2.9D-08, 6.4D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.369249 5 Br d -1 277 0.369249 7 Br d -1 + 182 -0.298859 5 Br d 0 278 -0.298859 7 Br d 0 + 135 -0.237659 4 Br d 1 327 -0.237659 8 Br d 1 + 134 0.194232 4 Br d 0 326 0.194232 8 Br d 0 + 184 -0.152283 5 Br d 2 280 -0.152283 7 Br d 2 + + Vector 69 Occ=2.000000D+00 E=-2.724493D+00 Symmetry=eu + MO Center= 5.0D-12, -8.7D-13, 5.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.375679 5 Br d -2 276 -0.375679 7 Br d -2 + 132 0.354041 4 Br d -2 324 -0.354041 8 Br d -2 + 184 0.220774 5 Br d 2 280 -0.220774 7 Br d 2 + 136 -0.209022 4 Br d 2 328 0.209022 8 Br d 2 + 183 0.162428 5 Br d 1 279 -0.162428 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.724493D+00 Symmetry=eu + MO Center= 1.2D-12, 3.9D-12, 1.1D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.488931 3 Br d 2 232 -0.488931 6 Br d 2 + 132 -0.233267 4 Br d -2 324 0.233267 8 Br d -2 + 180 0.196530 5 Br d -2 276 -0.196530 7 Br d -2 + 87 0.132658 3 Br d 1 231 -0.132658 6 Br d 1 + 85 -0.131772 3 Br d -1 229 0.131772 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.724493D+00 Symmetry=eg + MO Center= 1.2D-12, 3.3D-12, -9.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.421992 4 Br d -2 324 0.421992 8 Br d -2 + 136 -0.244569 4 Br d 2 328 -0.244569 8 Br d 2 + 180 0.226232 5 Br d -2 276 0.226232 7 Br d -2 + 88 -0.219694 3 Br d 2 232 -0.219694 6 Br d 2 + 133 0.180595 4 Br d -1 325 0.180595 8 Br d -1 + + Vector 72 Occ=2.000000D+00 E=-2.724493D+00 Symmetry=eg + MO Center= 1.7D-11, -1.1D-12, 4.9D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.436354 3 Br d 2 232 0.436354 6 Br d 2 + 180 0.357591 5 Br d -2 276 0.357591 7 Br d -2 + 184 0.197509 5 Br d 2 280 0.197509 7 Br d 2 + 183 0.146994 5 Br d 1 279 0.146994 7 Br d 1 + 85 -0.126739 3 Br d -1 229 -0.126739 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.724472D+00 Symmetry=a1u + MO Center= 2.5D-12, -1.2D-12, -8.8D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346298 3 Br d 2 232 -0.346298 6 Br d 2 + 132 0.299903 4 Br d -2 180 -0.299903 5 Br d -2 + 276 0.299903 7 Br d -2 324 -0.299903 8 Br d -2 + 136 -0.173149 4 Br d 2 184 -0.173149 5 Br d 2 + 280 0.173149 7 Br d 2 328 0.173149 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.724471D+00 Symmetry=a2g + MO Center= 7.8D-13, -7.1D-13, 8.8D-08, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346327 3 Br d 2 232 0.346327 6 Br d 2 + 132 0.299928 4 Br d -2 180 -0.299928 5 Br d -2 + 276 -0.299928 7 Br d -2 324 0.299928 8 Br d -2 + 136 -0.173163 4 Br d 2 184 -0.173163 5 Br d 2 + 280 -0.173163 7 Br d 2 328 -0.173163 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713707D+00 Symmetry=eu + MO Center= 1.1D-16, -3.3D-16, 8.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.412448 5 Br d 1 279 -0.412448 7 Br d 1 + 133 0.388282 4 Br d -1 325 -0.388282 8 Br d -1 + 180 -0.131461 5 Br d -2 276 0.131461 7 Br d -2 + 181 0.123974 5 Br d -1 277 -0.123974 7 Br d -1 + 132 -0.121271 4 Br d -2 324 0.121271 8 Br d -2 + + Vector 76 Occ=2.000000D+00 E=-2.713707D+00 Symmetry=eu + MO Center= -2.8D-16, 1.4D-17, -1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.342560 3 Br d -1 229 -0.342560 6 Br d -1 + 87 -0.340529 3 Br d 1 231 0.340529 6 Br d 1 + 133 0.259850 4 Br d -1 325 -0.259850 8 Br d -1 + 183 -0.219480 5 Br d 1 279 0.219480 7 Br d 1 + 88 0.184715 3 Br d 2 232 -0.184715 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713706D+00 Symmetry=eg + MO Center= 5.6D-17, -6.1D-16, 5.6D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.406897 4 Br d -1 183 0.406132 5 Br d 1 + 279 0.406132 7 Br d 1 325 0.406897 8 Br d -1 + 132 -0.133618 4 Br d -2 180 -0.133323 5 Br d -2 + 276 -0.133323 7 Br d -2 324 -0.133618 8 Br d -2 + 135 0.116874 4 Br d 1 181 0.116713 5 Br d -1 + + Vector 78 Occ=2.000000D+00 E=-2.713706D+00 Symmetry=eg + MO Center= 1.1D-15, 9.2D-16, -2.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.345272 3 Br d -1 87 -0.345307 3 Br d 1 + 229 0.345272 6 Br d -1 231 -0.345307 6 Br d 1 + 183 -0.239894 5 Br d 1 279 -0.239894 7 Br d 1 + 133 0.238594 4 Br d -1 325 0.238594 8 Br d -1 + 88 0.186732 3 Br d 2 232 0.186732 6 Br d 2 + + Vector 79 Occ=2.000000D+00 E=-2.713706D+00 Symmetry=a1u + MO Center= 1.7D-16, 0.0D+00, -6.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334723 4 Br d -1 183 -0.334723 5 Br d 1 + 279 0.334723 7 Br d 1 325 -0.334723 8 Br d -1 + 85 -0.245034 3 Br d -1 87 0.245034 3 Br d 1 + 229 0.245034 6 Br d -1 231 -0.245034 6 Br d 1 + 88 -0.132802 3 Br d 2 232 0.132802 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713704D+00 Symmetry=a2g + MO Center= -1.0D-09, -2.0D-10, 5.6D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334743 4 Br d -1 183 -0.334743 5 Br d 1 + 279 -0.334743 7 Br d 1 325 0.334743 8 Br d -1 + 85 -0.245049 3 Br d -1 87 0.245049 3 Br d 1 + 229 -0.245049 6 Br d -1 231 0.245049 6 Br d 1 + 88 -0.132714 3 Br d 2 232 -0.132714 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713701D+00 Symmetry=a2u + MO Center= -1.1D-16, 5.0D-16, 0.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279418 3 Br d 0 134 0.279418 4 Br d 0 + 182 0.279418 5 Br d 0 230 -0.279418 6 Br d 0 + 278 -0.279418 7 Br d 0 326 -0.279418 8 Br d 0 + 84 -0.210894 3 Br d -2 228 0.210894 6 Br d -2 + 136 0.182639 4 Br d 2 184 -0.182639 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713700D+00 Symmetry=a1g + MO Center= 8.3D-17, 5.6D-17, -1.1D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279392 3 Br d 0 134 0.279392 4 Br d 0 + 182 0.279392 5 Br d 0 230 0.279392 6 Br d 0 + 278 0.279392 7 Br d 0 326 0.279392 8 Br d 0 + 84 -0.210894 3 Br d -2 228 -0.210894 6 Br d -2 + 136 0.182640 4 Br d 2 184 -0.182640 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713700D+00 Symmetry=eu + MO Center= 4.5D-10, -4.1D-10, -1.0D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.347059 5 Br d 0 278 0.347059 7 Br d 0 + 134 0.327431 4 Br d 0 326 -0.327431 8 Br d 0 + 184 0.233705 5 Br d 2 280 -0.233705 7 Br d 2 + 136 0.222216 4 Br d 2 328 -0.222216 8 Br d 2 + 181 -0.157268 5 Br d -1 277 0.157268 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713700D+00 Symmetry=eu + MO Center= 5.5D-10, 6.1D-10, -1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.389417 3 Br d 0 230 -0.389417 6 Br d 0 + 84 -0.293759 3 Br d -2 228 0.293759 6 Br d -2 + 134 -0.211707 4 Br d 0 326 0.211707 8 Br d 0 + 182 -0.177710 5 Br d 0 278 0.177710 7 Br d 0 + 136 -0.125456 4 Br d 2 328 0.125456 8 Br d 2 + + Vector 85 Occ=2.000000D+00 E=-2.713699D+00 Symmetry=eg + MO Center= -1.7D-16, -3.3D-16, -2.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 -0.352057 4 Br d 0 326 -0.352057 8 Br d 0 + 86 0.328591 3 Br d 0 230 0.328591 6 Br d 0 + 84 -0.247869 3 Br d -2 228 -0.247869 6 Br d -2 + 136 -0.226269 4 Br d 2 328 -0.226269 8 Br d 2 + 135 -0.145011 4 Br d 1 327 -0.145011 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713699D+00 Symmetry=eg + MO Center= 1.7D-16, 0.0D+00, -8.9D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 0.392973 5 Br d 0 278 0.392973 7 Br d 0 + 184 -0.256224 5 Br d 2 280 -0.256224 7 Br d 2 + 86 -0.216809 3 Br d 0 230 -0.216809 6 Br d 0 + 134 -0.176164 4 Br d 0 326 -0.176164 8 Br d 0 + 181 0.166757 5 Br d -1 277 0.166757 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.519547D-01 Symmetry=a1g + MO Center= -2.8D-17, 4.2D-17, -1.7D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.231918 1 C s 35 0.231918 2 C s + 3 0.176147 1 C s 34 0.176147 2 C s + 67 0.168436 3 Br s 115 0.168436 4 Br s + 163 0.168436 5 Br s 211 0.168436 6 Br s + 259 0.168436 7 Br s 307 0.168436 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.798056D-01 Symmetry=a2u + MO Center= 1.7D-16, -2.8D-17, 3.9D-16, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.232440 3 Br s 115 0.232440 4 Br s + 163 0.232440 5 Br s 211 -0.232440 6 Br s + 259 -0.232440 7 Br s 307 -0.232440 8 Br s + 68 0.177840 3 Br s 116 0.177840 4 Br s + 164 0.177840 5 Br s 212 -0.177840 6 Br s + + Vector 89 Occ=2.000000D+00 E=-8.275460D-01 Symmetry=eu + MO Center= -3.0D-14, 1.7D-14, -5.4D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.342903 5 Br s 259 0.342903 7 Br s + 115 0.323530 4 Br s 307 -0.323530 8 Br s + 164 -0.254035 5 Br s 260 0.254035 7 Br s + 116 0.239682 4 Br s 308 -0.239682 8 Br s + 162 0.205663 5 Br s 258 -0.205663 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.275460D-01 Symmetry=eu + MO Center= 2.8D-17, -4.4D-16, -5.6D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.384765 3 Br s 211 -0.384765 6 Br s + 68 0.285047 3 Br s 212 -0.285047 6 Br s + 66 -0.230770 3 Br s 210 0.230770 6 Br s + 115 -0.209161 4 Br s 307 0.209161 8 Br s + 163 -0.175604 5 Br s 259 0.175604 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.091771D-01 Symmetry=eg + MO Center= 1.6D-14, -2.8D-14, 5.0D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.373451 5 Br s 259 0.373451 7 Br s + 115 -0.324614 4 Br s 307 -0.324614 8 Br s + 164 0.277675 5 Br s 260 0.277675 7 Br s + 116 -0.241363 4 Br s 308 -0.241363 8 Br s + 162 -0.222767 5 Br s 258 -0.222767 7 Br s + + Vector 92 Occ=2.000000D+00 E=-8.091771D-01 Symmetry=eg + MO Center= 1.3D-14, 9.4D-15, 2.1D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.403028 3 Br s 211 0.403028 6 Br s + 68 0.299667 3 Br s 212 0.299667 6 Br s + 115 -0.243808 4 Br s 307 -0.243808 8 Br s + 66 -0.240410 3 Br s 210 -0.240410 6 Br s + 116 -0.181281 4 Br s 308 -0.181281 8 Br s + + Vector 93 Occ=2.000000D+00 E=-7.184405D-01 Symmetry=a1g + MO Center= -2.1D-15, -4.1D-15, -1.5D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.219012 3 Br s 115 -0.219012 4 Br s + 163 -0.219012 5 Br s 211 -0.219012 6 Br s + 259 -0.219012 7 Br s 307 -0.219012 8 Br s + 4 0.211147 1 C s 35 0.211147 2 C s + 3 0.168101 1 C s 34 0.168101 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.916040D-01 Symmetry=a2u + MO Center= 5.2D-15, 6.3D-15, 1.4D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.291817 1 C s 35 -0.291817 2 C s + 3 0.176796 1 C s 34 -0.176796 2 C s + 67 -0.171802 3 Br s 115 -0.171802 4 Br s + 163 -0.171802 5 Br s 211 0.171802 6 Br s + 259 0.171802 7 Br s 307 0.171802 8 Br s + + Vector 95 Occ=2.000000D+00 E=-5.014759D-01 Symmetry=a1g + MO Center= -5.6D-13, 3.8D-13, -1.7D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.233503 1 C pz 39 -0.233503 2 C pz + 11 0.195674 1 C pz 42 -0.195674 2 C pz + 126 -0.122170 4 Br px 175 0.122170 5 Br py + 271 -0.122170 7 Br py 318 0.122170 8 Br px + 4 0.100647 1 C s 35 0.100647 2 C s + + Vector 96 Occ=2.000000D+00 E=-4.977975D-01 Symmetry=eu + MO Center= 5.0D-13, -4.8D-13, -3.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.145180 3 Br s 211 -0.145180 6 Br s + 6 0.144161 1 C px 37 0.144161 2 C px + 7 -0.130339 1 C py 38 -0.130339 2 C py + 9 0.128253 1 C px 40 0.128253 2 C px + 68 0.128756 3 Br s 212 -0.128756 6 Br s + + Vector 97 Occ=2.000000D+00 E=-4.977975D-01 Symmetry=eu + MO Center= 5.2D-14, 6.4D-14, -1.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.144960 5 Br py 271 -0.144960 7 Br py + 7 0.144161 1 C py 38 0.144161 2 C py + 126 -0.138984 4 Br px 318 -0.138984 8 Br px + 6 0.130339 1 C px 37 0.130339 2 C px + 163 0.129384 5 Br s 259 -0.129384 7 Br s + + Vector 98 Occ=2.000000D+00 E=-4.346653D-01 Symmetry=eg + MO Center= 1.3D-14, 2.7D-14, 3.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.168693 3 Br py 223 -0.168693 6 Br py + 6 0.166666 1 C px 37 -0.166666 2 C px + 9 0.154087 1 C px 40 -0.154087 2 C px + 126 -0.153452 4 Br px 318 0.153452 8 Br px + 174 0.125537 5 Br px 270 -0.125537 7 Br px + + Vector 99 Occ=2.000000D+00 E=-4.346653D-01 Symmetry=eg + MO Center= -2.7D-15, 6.1D-16, 6.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.190964 5 Br py 271 -0.190964 7 Br py + 7 -0.166666 1 C py 38 0.166666 2 C py + 10 -0.154087 1 C py 41 0.154087 2 C py + 78 -0.153456 3 Br px 222 0.153456 6 Br px + 169 -0.141948 5 Br py 265 0.141948 7 Br py + + Vector 100 Occ=2.000000D+00 E=-3.612613D-01 Symmetry=eg + MO Center= -2.6D-15, 1.5D-14, 1.4D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.190286 5 Br px 270 0.190286 7 Br px + 80 0.182019 3 Br pz 224 -0.182019 6 Br pz + 128 -0.139852 4 Br pz 320 0.139852 8 Br pz + 168 0.131925 5 Br px 264 -0.131925 7 Br px + 74 -0.125826 3 Br pz 218 0.125826 6 Br pz + + Vector 101 Occ=2.000000D+00 E=-3.612613D-01 Symmetry=eg + MO Center= 1.3D-15, -2.5D-16, -6.1D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.185832 5 Br pz 272 -0.185832 7 Br pz + 127 -0.161294 4 Br py 319 0.161294 8 Br py + 79 -0.157130 3 Br py 223 0.157130 6 Br py + 128 -0.129434 4 Br pz 320 0.129434 8 Br pz + 170 -0.128462 5 Br pz 266 0.128462 7 Br pz + + Vector 102 Occ=2.000000D+00 E=-3.443737D-01 Symmetry=a1g + MO Center= 5.6D-17, -3.1D-16, 5.6D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.194437 3 Br pz 128 0.194437 4 Br pz + 176 0.194437 5 Br pz 224 -0.194437 6 Br pz + 272 -0.194437 7 Br pz 320 -0.194437 8 Br pz + 8 -0.135922 1 C pz 39 0.135922 2 C pz + 74 -0.136549 3 Br pz 122 -0.136549 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.391371D-01 Symmetry=a2u + MO Center= -3.4D-13, -4.3D-13, -5.4D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204930 3 Br pz 128 0.204930 4 Br pz + 176 0.204930 5 Br pz 224 0.204930 6 Br pz + 272 0.204930 7 Br pz 320 0.204930 8 Br pz + 74 -0.141768 3 Br pz 122 -0.141768 4 Br pz + 170 -0.141768 5 Br pz 218 -0.141768 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.376708D-01 Symmetry=eu + MO Center= -1.3D-14, 8.7D-15, -8.9D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.260024 5 Br pz 272 0.260024 7 Br pz + 170 -0.178758 5 Br pz 266 -0.178758 7 Br pz + 173 0.164607 5 Br pz 269 0.164607 7 Br pz + 128 -0.153001 4 Br pz 320 -0.153001 8 Br pz + 179 0.148459 5 Br pz 275 0.148459 7 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.376708D-01 Symmetry=eu + MO Center= 1.6D-14, 5.6D-15, -2.9D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.238460 3 Br pz 224 0.238460 6 Br pz + 128 -0.211915 4 Br pz 320 -0.211915 8 Br pz + 74 -0.163933 3 Br pz 218 -0.163933 6 Br pz + 77 0.150956 3 Br pz 221 0.150956 6 Br pz + 122 0.145684 4 Br pz 314 0.145684 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.341426D-01 Symmetry=eu + MO Center= 8.5D-14, 1.3D-13, -1.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.225199 5 Br px 270 -0.225199 7 Br px + 127 0.207402 4 Br py 319 0.207402 8 Br py + 168 0.156779 5 Br px 264 0.156779 7 Br px + 171 -0.145241 5 Br px 267 -0.145241 7 Br px + 121 -0.144361 4 Br py 313 -0.144361 8 Br py + + Vector 107 Occ=2.000000D+00 E=-3.341426D-01 Symmetry=eu + MO Center= 5.5D-15, -7.3D-15, 2.2D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.200232 3 Br py 223 0.200232 6 Br py + 78 0.191025 3 Br px 222 0.191025 6 Br px + 127 0.171867 4 Br py 319 0.171867 8 Br py + 174 0.147780 5 Br px 270 0.147780 7 Br px + 73 -0.139513 3 Br py 217 -0.139513 6 Br py + + Vector 108 Occ=2.000000D+00 E=-3.157421D-01 Symmetry=a1u + MO Center= -8.5D-15, -1.2D-14, 5.6D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.218840 4 Br py 174 0.218840 5 Br px + 270 0.218840 7 Br px 319 0.218840 8 Br py + 78 -0.160202 3 Br px 79 -0.160202 3 Br py + 222 -0.160202 6 Br px 223 -0.160202 6 Br py + 121 -0.149024 4 Br py 168 -0.149024 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.978952D-01 Symmetry=eg + MO Center= 1.6D-14, -1.3D-14, 1.2D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.244535 3 Br pz 224 -0.244535 6 Br pz + 74 -0.166403 3 Br pz 218 0.166403 6 Br pz + 77 0.155284 3 Br pz 221 -0.155284 6 Br pz + 83 0.150155 3 Br pz 227 -0.150155 6 Br pz + 128 -0.144010 4 Br pz 320 0.144010 8 Br pz + + Vector 110 Occ=2.000000D+00 E=-2.978952D-01 Symmetry=eg + MO Center= 2.9D-13, 3.5D-13, 3.4D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.224327 5 Br pz 272 -0.224327 7 Br pz + 128 -0.199220 4 Br pz 320 0.199220 8 Br pz + 170 -0.152651 5 Br pz 266 0.152651 7 Br pz + 173 0.142452 5 Br pz 269 -0.142452 7 Br pz + 179 0.137747 5 Br pz 275 -0.137747 7 Br pz + + Vector 111 Occ=2.000000D+00 E=-2.943384D-01 Symmetry=a2g + MO Center= -9.1D-14, -9.4D-14, 1.1D-16, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.228765 4 Br py 174 0.228765 5 Br px + 270 -0.228765 7 Br px 319 -0.228765 8 Br py + 78 -0.167468 3 Br px 79 -0.167468 3 Br py + 222 0.167468 6 Br px 223 0.167468 6 Br py + 121 -0.154919 4 Br py 168 -0.154919 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.661667D-02 Symmetry=a1g + MO Center= -1.4D-13, -6.9D-14, -1.2D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.434402 1 C s 35 0.434402 2 C s + 129 0.202012 4 Br px 178 -0.202012 5 Br py + 274 0.202012 7 Br py 321 -0.202012 8 Br px + 8 0.178069 1 C pz 39 -0.178069 2 C pz + 11 0.167470 1 C pz 42 -0.167470 2 C pz + + Vector 113 Occ=0.000000D+00 E=-7.415479D-02 Symmetry=a2u + MO Center= -6.7D-14, -1.3D-13, 1.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.441624 1 C s 35 -0.441624 2 C s + 5 0.419260 1 C s 36 -0.419260 2 C s + 129 0.234149 4 Br px 178 -0.234149 5 Br py + 274 -0.234149 7 Br py 321 0.234149 8 Br px + 3 0.197539 1 C s 34 -0.197539 2 C s + + Vector 114 Occ=0.000000D+00 E=-6.022806D-02 Symmetry=eu + MO Center= -2.3D-14, 9.0D-14, -1.3D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.278020 1 C py 44 0.278020 2 C py + 178 0.264839 5 Br py 274 0.264839 7 Br py + 7 0.250561 1 C py 38 0.250561 2 C py + 164 0.247439 5 Br s 260 -0.247439 7 Br s + 10 0.243552 1 C py 41 0.243552 2 C py + + Vector 115 Occ=0.000000D+00 E=-6.022806D-02 Symmetry=eu + MO Center= 7.1D-14, -1.4D-14, -5.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.278020 1 C px 43 0.278020 2 C px + 6 0.250561 1 C px 37 0.250561 2 C px + 129 0.249238 4 Br px 321 0.249238 8 Br px + 9 0.243552 1 C px 40 0.243552 2 C px + 116 -0.236614 4 Br s 308 0.236614 8 Br s + + Vector 116 Occ=0.000000D+00 E= 5.394417D-03 Symmetry=eg + MO Center= 1.6D-13, 2.1D-13, 5.8D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.580485 1 C py 44 -0.580485 2 C py + 12 0.420371 1 C px 43 -0.420371 2 C px + 164 0.416211 5 Br s 260 0.416211 7 Br s + 178 0.361753 5 Br py 274 -0.361753 7 Br py + 116 -0.345827 4 Br s 308 -0.345827 8 Br s + + Vector 117 Occ=0.000000D+00 E= 5.394417D-03 Symmetry=eg + MO Center= -5.4D-14, 3.2D-14, -1.4D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.580485 1 C px 43 -0.580485 2 C px + 68 0.439962 3 Br s 212 0.439962 6 Br s + 13 -0.420371 1 C py 44 0.420371 2 C py + 82 -0.287002 3 Br py 226 0.287002 6 Br py + 116 -0.280935 4 Br s 308 -0.280935 8 Br s + + Vector 118 Occ=0.000000D+00 E= 7.922602D-02 Symmetry=a2u + MO Center= -7.2D-14, 2.3D-14, -1.1D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.048283 1 C s 36 -5.048283 2 C s + 14 -2.864445 1 C pz 45 -2.864445 2 C pz + 83 0.309002 3 Br pz 131 0.309002 4 Br pz + 179 0.309002 5 Br pz 227 0.309002 6 Br pz + 275 0.309002 7 Br pz 323 0.309002 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.839536D-02 Symmetry=a1g + MO Center= -8.5D-15, 8.3D-16, -2.3D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.001554 1 C s 36 3.001554 2 C s + 14 1.021130 1 C pz 45 -1.021130 2 C pz + 68 -0.885587 3 Br s 116 -0.885587 4 Br s + 164 -0.885587 5 Br s 212 -0.885587 6 Br s + 260 -0.885587 7 Br s 308 -0.885587 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.506251D-01 Symmetry=eu + MO Center= -1.1D-13, -1.8D-13, -1.8D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.802262 3 Br s 212 -0.802262 6 Br s + 81 0.689707 3 Br px 225 0.689707 6 Br px + 82 -0.660356 3 Br py 226 -0.660356 6 Br py + 12 0.620963 1 C px 43 0.620963 2 C px + 129 0.580847 4 Br px 321 0.580847 8 Br px + + Vector 121 Occ=0.000000D+00 E= 1.506251D-01 Symmetry=eu + MO Center= -1.7D-14, 8.2D-15, -1.2D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.810085 5 Br py 274 0.810085 7 Br py + 164 0.728525 5 Br s 260 -0.728525 7 Br s + 129 0.723207 4 Br px 321 0.723207 8 Br px + 116 -0.661033 4 Br s 308 0.661033 8 Br s + 13 0.620963 1 C py 44 0.620963 2 C py + + Vector 122 Occ=0.000000D+00 E= 1.510477D-01 Symmetry=a2u + MO Center= -5.0D-16, -4.7D-15, -7.4D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.506403 1 C s 36 -3.506403 2 C s + 68 -0.607494 3 Br s 116 -0.607494 4 Br s + 164 -0.607494 5 Br s 212 0.607494 6 Br s + 260 0.607494 7 Br s 308 0.607494 8 Br s + 83 0.534138 3 Br pz 131 0.534138 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.738746D-01 Symmetry=eg + MO Center= -3.7D-13, 7.6D-14, -2.9D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.350036 1 C px 43 -1.350036 2 C px + 13 -1.221267 1 C py 44 1.221267 2 C py + 68 0.958577 3 Br s 212 0.958577 6 Br s + 82 -0.661764 3 Br py 226 0.661764 6 Br py + 81 0.641787 3 Br px 225 -0.641787 6 Br px + + Vector 124 Occ=0.000000D+00 E= 1.738746D-01 Symmetry=eg + MO Center= -2.1D-14, 5.8D-14, -1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.350036 1 C py 44 -1.350036 2 C py + 12 1.221267 1 C px 43 -1.221267 2 C px + 164 0.854154 5 Br s 260 0.854154 7 Br s + 178 0.826688 5 Br py 274 -0.826688 7 Br py + 116 -0.806149 4 Br s 308 -0.806149 8 Br s + + Vector 125 Occ=0.000000D+00 E= 1.934382D-01 Symmetry=a2u + MO Center= -7.2D-12, -5.8D-12, -7.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.120349 1 C s 36 -6.120349 2 C s + 14 -2.167487 1 C pz 45 -2.167487 2 C pz + 4 -0.985113 1 C s 35 0.985113 2 C s + 68 -0.325940 3 Br s 116 -0.325940 4 Br s + 164 -0.325940 5 Br s 212 0.325940 6 Br s + + Vector 126 Occ=0.000000D+00 E= 1.944344D-01 Symmetry=eg + MO Center= 7.4D-12, 3.7D-12, -3.6D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.709046 1 C px 43 -1.709046 2 C px + 13 0.902161 1 C py 44 -0.902161 2 C py + 116 -0.645644 4 Br s 308 -0.645644 8 Br s + 164 0.450148 5 Br s 260 0.450148 7 Br s + 177 -0.403370 5 Br px 273 0.403370 7 Br px + + Vector 127 Occ=0.000000D+00 E= 1.944344D-01 Symmetry=eg + MO Center= -1.6D-12, 1.3D-12, -9.0D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.709046 1 C py 44 -1.709046 2 C py + 12 -0.902161 1 C px 43 0.902161 2 C px + 68 -0.632656 3 Br s 212 -0.632656 6 Br s + 130 -0.508011 4 Br py 322 0.508011 8 Br py + 164 0.485633 5 Br s 260 0.485633 7 Br s + + Vector 128 Occ=0.000000D+00 E= 1.948802D-01 Symmetry=a1g + MO Center= -1.7D-13, -1.3D-13, 2.9D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.506826 1 C pz 45 -1.506826 2 C pz + 5 -0.903505 1 C s 36 -0.903505 2 C s + 4 0.829052 1 C s 35 0.829052 2 C s + 83 -0.647569 3 Br pz 131 -0.647569 4 Br pz + 179 -0.647569 5 Br pz 227 0.647569 6 Br pz + + Vector 129 Occ=0.000000D+00 E= 2.113881D-01 Symmetry=eu + MO Center= -8.3D-15, 2.4D-14, -3.1D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.646114 1 C py 44 0.646114 2 C py + 12 0.584038 1 C px 43 0.584038 2 C px + 164 0.356969 5 Br s 260 -0.356969 7 Br s + 116 -0.336758 4 Br s 308 0.336758 8 Br s + 82 -0.275965 3 Br py 226 -0.275965 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.113881D-01 Symmetry=eu + MO Center= 5.2D-14, 1.2D-13, -2.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.646114 1 C px 43 0.646114 2 C px + 13 -0.584038 1 C py 44 -0.584038 2 C py + 68 0.400523 3 Br s 212 -0.400523 6 Br s + 177 -0.297757 5 Br px 273 -0.297757 7 Br px + 130 0.273963 4 Br py 322 0.273963 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.259094D-01 Symmetry=a1g + MO Center= -2.5D-13, -1.0D-14, 4.0D-13, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -0.264930 3 Br pz 131 -0.264930 4 Br pz + 179 -0.264930 5 Br pz 227 0.264930 6 Br pz + 275 0.264930 7 Br pz 323 0.264930 8 Br pz + 4 0.257918 1 C s 35 0.257918 2 C s + 129 0.253971 4 Br px 178 -0.253971 5 Br py + + Vector 132 Occ=0.000000D+00 E= 2.368738D-01 Symmetry=eg + MO Center= 3.7D-14, 2.9D-13, -3.6D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.333217 4 Br pz 323 -0.333217 8 Br pz + 79 -0.296882 3 Br py 179 -0.296594 5 Br pz + 223 0.296882 6 Br py 275 0.296594 7 Br pz + 78 -0.295081 3 Br px 222 0.295081 6 Br px + 12 0.273533 1 C px 43 -0.273533 2 C px + + Vector 133 Occ=0.000000D+00 E= 2.368738D-01 Symmetry=eg + MO Center= 2.0D-13, -2.9D-13, -1.9D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.371862 4 Br py 319 0.371862 8 Br py + 83 0.363622 3 Br pz 227 -0.363622 6 Br pz + 174 0.331710 5 Br px 270 -0.331710 7 Br px + 130 0.312479 4 Br py 322 -0.312479 8 Br py + 80 -0.281430 3 Br pz 224 0.281430 6 Br pz + + Vector 134 Occ=0.000000D+00 E= 2.410232D-01 Symmetry=eu + MO Center= -4.3D-13, -3.1D-13, 7.3D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.437894 1 C px 43 0.437894 2 C px + 13 -0.395867 1 C py 44 -0.395867 2 C py + 177 -0.361525 5 Br px 273 -0.361525 7 Br px + 68 0.346354 3 Br s 212 -0.346354 6 Br s + 130 0.344196 4 Br py 322 0.344196 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.410232D-01 Symmetry=eu + MO Center= -4.1D-13, 2.0D-13, 5.6D-13, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.437894 1 C py 44 0.437894 2 C py + 12 0.395867 1 C px 43 0.395867 2 C px + 103 0.344977 3 Br d 2 247 -0.344977 6 Br d 2 + 164 0.308680 5 Br s 260 -0.308680 7 Br s + 81 -0.290417 3 Br px 116 -0.291222 4 Br s + + Vector 136 Occ=0.000000D+00 E= 2.511970D-01 Symmetry=eu + MO Center= -8.7D-14, -3.0D-13, 3.7D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.790983 5 Br pz 275 -0.790983 7 Br pz + 131 0.746271 4 Br pz 323 0.746271 8 Br pz + 13 0.672333 1 C py 44 0.672333 2 C py + 12 0.607841 1 C px 43 0.607841 2 C px + 164 0.529410 5 Br s 260 -0.529410 7 Br s + + Vector 137 Occ=0.000000D+00 E= 2.511970D-01 Symmetry=eu + MO Center= -3.4D-13, 5.4D-13, -7.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.887534 3 Br pz 227 0.887534 6 Br pz + 12 -0.672333 1 C px 43 -0.672333 2 C px + 13 0.607841 1 C py 44 0.607841 2 C py + 68 -0.594032 3 Br s 212 0.594032 6 Br s + 80 -0.509933 3 Br pz 224 -0.509933 6 Br pz + + Vector 138 Occ=0.000000D+00 E= 2.607191D-01 Symmetry=a1u + MO Center= 8.6D-14, -4.7D-15, -1.3D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.542938 4 Br py 177 0.542938 5 Br px + 273 0.542938 7 Br px 322 0.542938 8 Br py + 81 -0.397458 3 Br px 82 -0.397458 3 Br py + 225 -0.397458 6 Br px 226 -0.397458 6 Br py + 127 -0.390781 4 Br py 174 -0.390781 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.667654D-01 Symmetry=eu + MO Center= -2.1D-13, -5.2D-14, -8.1D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712142 1 C py 44 0.712142 2 C py + 12 0.643902 1 C px 43 0.643902 2 C px + 164 0.622652 5 Br s 260 -0.622652 7 Br s + 178 0.607710 5 Br py 274 0.607710 7 Br py + 129 0.595924 4 Br px 321 0.595924 8 Br px + + Vector 140 Occ=0.000000D+00 E= 2.667654D-01 Symmetry=eu + MO Center= -8.8D-14, -2.0D-13, -1.7D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 -0.734400 5 Br px 273 -0.734400 7 Br px + 12 0.712142 1 C px 43 0.712142 2 C px + 130 0.710474 4 Br py 322 0.710474 8 Br py + 68 0.698678 3 Br s 212 -0.698678 6 Br s + 13 -0.643902 1 C py 44 -0.643902 2 C py + + Vector 141 Occ=0.000000D+00 E= 2.680634D-01 Symmetry=eg + MO Center= -5.8D-13, 1.3D-12, 2.2D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.283495 1 C py 44 -1.283495 2 C py + 164 0.720386 5 Br s 260 0.720386 7 Br s + 178 0.547684 5 Br py 274 -0.547684 7 Br py + 81 -0.479539 3 Br px 225 0.479539 6 Br px + 68 -0.433177 3 Br s 212 -0.433177 6 Br s + + Vector 142 Occ=0.000000D+00 E= 2.680634D-01 Symmetry=eg + MO Center= -4.3D-13, -1.1D-12, 3.5D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.283495 1 C px 43 -1.283495 2 C px + 116 -0.666010 4 Br s 308 -0.666010 8 Br s + 68 0.581735 3 Br s 212 0.581735 6 Br s + 82 -0.504579 3 Br py 226 0.504579 6 Br py + 129 0.475659 4 Br px 321 -0.475659 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.722872D-01 Symmetry=a2u + MO Center= 6.5D-13, -6.0D-13, 9.3D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.105950 1 C s 36 -2.105950 2 C s + 14 0.989618 1 C pz 45 0.989618 2 C pz + 129 0.804848 4 Br px 178 -0.804848 5 Br py + 274 -0.804848 7 Br py 321 0.804848 8 Br px + 4 -0.711376 1 C s 35 0.711376 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.896362D-01 Symmetry=a1u + MO Center= 7.2D-13, 3.4D-13, -2.4D-12, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.348081 4 Br d -1 198 -0.348081 5 Br d 1 + 294 0.348081 7 Br d 1 340 -0.348081 8 Br d -1 + 130 0.259765 4 Br py 177 0.259765 5 Br px + 273 0.259765 7 Br px 322 0.259765 8 Br py + 100 -0.254813 3 Br d -1 102 0.254813 3 Br d 1 + + Vector 145 Occ=0.000000D+00 E= 2.953530D-01 Symmetry=eg + MO Center= 4.8D-13, -3.3D-15, 2.6D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.736650 4 Br pz 323 -0.736650 8 Br pz + 129 -0.512863 4 Br px 321 0.512863 8 Br px + 81 -0.507436 3 Br px 177 -0.505570 5 Br px + 225 0.507436 6 Br px 273 0.505570 7 Br px + 128 -0.437064 4 Br pz 320 0.437064 8 Br pz + + Vector 146 Occ=0.000000D+00 E= 2.953530D-01 Symmetry=eg + MO Center= 6.2D-13, 1.4D-13, -2.3D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.642723 3 Br pz 227 -0.642723 6 Br pz + 179 -0.633192 5 Br pz 275 0.633192 7 Br pz + 82 -0.509810 3 Br py 178 -0.511676 5 Br py + 226 0.509810 6 Br py 274 0.511676 7 Br py + 130 -0.504383 4 Br py 322 0.504383 8 Br py + + Vector 147 Occ=0.000000D+00 E= 2.994343D-01 Symmetry=a2g + MO Center= 2.4D-13, 2.4D-13, 2.2D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.740038 4 Br py 177 0.740038 5 Br px + 273 -0.740038 7 Br px 322 -0.740038 8 Br py + 81 -0.541745 3 Br px 82 -0.541745 3 Br py + 225 0.541745 6 Br px 226 0.541745 6 Br py + 127 -0.439555 4 Br py 174 -0.439555 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.238494D-01 Symmetry=a1g + MO Center= -2.7D-13, 2.4D-14, -6.3D-14, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.413423 4 Br px 178 0.413423 5 Br py + 274 -0.413423 7 Br py 321 0.413423 8 Br px + 126 0.382636 4 Br px 175 -0.382636 5 Br py + 271 0.382636 7 Br py 318 -0.382636 8 Br px + 81 0.302647 3 Br px 82 -0.302647 3 Br py + + Vector 149 Occ=0.000000D+00 E= 3.322658D-01 Symmetry=a1g + MO Center= -5.8D-13, -1.7D-13, -1.3D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.699983 1 C pz 45 -0.699983 2 C pz + 83 -0.433087 3 Br pz 131 -0.433087 4 Br pz + 179 -0.433087 5 Br pz 227 0.433087 6 Br pz + 275 0.433087 7 Br pz 323 0.433087 8 Br pz + 101 0.349231 3 Br d 0 149 0.349231 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.387288D-01 Symmetry=a2u + MO Center= -9.0D-14, 4.7D-14, 2.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.027670 1 C pz 45 3.027670 2 C pz + 5 -2.627569 1 C s 36 2.627569 2 C s + 4 -0.551603 1 C s 35 0.551603 2 C s + 83 -0.500004 3 Br pz 131 -0.500004 4 Br pz + 179 -0.500004 5 Br pz 227 -0.500004 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.647674D-01 Symmetry=eu + MO Center= -5.1D-12, 2.3D-12, -7.8D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.302101 5 Br d 2 295 -0.302101 7 Br d 2 + 197 -0.295303 5 Br d 0 293 0.295303 7 Br d 0 + 151 0.285300 4 Br d 2 343 -0.285300 8 Br d 2 + 149 0.278595 4 Br d 0 341 -0.278595 8 Br d 0 + 196 -0.267368 5 Br d -1 292 0.267368 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.647674D-01 Symmetry=eu + MO Center= -1.0D-12, -4.9D-12, -4.0D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.389880 3 Br d -2 243 -0.389880 6 Br d -2 + 101 -0.331340 3 Br d 0 245 0.331340 6 Br d 0 + 100 0.216768 3 Br d -1 244 -0.216768 6 Br d -1 + 102 0.213461 3 Br d 1 246 -0.213461 6 Br d 1 + 151 0.181398 4 Br d 2 343 -0.181398 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.714280D-01 Symmetry=eg + MO Center= 2.4D-12, 5.0D-12, 6.8D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.927909 1 C px 43 -0.927909 2 C px + 13 -0.521846 1 C py 44 0.521846 2 C py + 68 0.394078 3 Br s 212 0.394078 6 Br s + 177 -0.371597 5 Br px 273 0.371597 7 Br px + 83 0.326803 3 Br pz 227 -0.326803 6 Br pz + + Vector 154 Occ=0.000000D+00 E= 3.714280D-01 Symmetry=eg + MO Center= 4.8D-12, -2.2D-12, 5.0D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.927909 1 C py 44 -0.927909 2 C py + 12 0.521846 1 C px 43 -0.521846 2 C px + 164 0.396471 5 Br s 260 0.396471 7 Br s + 196 0.371265 5 Br d -1 292 0.371265 7 Br d -1 + 179 0.328787 5 Br pz 275 -0.328787 7 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.379603D-01 Symmetry=a2g + MO Center= -4.8D-13, -2.3D-13, 4.3D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.375464 4 Br d -1 198 -0.375464 5 Br d 1 + 294 -0.375464 7 Br d 1 340 0.375464 8 Br d -1 + 100 -0.274859 3 Br d -1 102 0.274859 3 Br d 1 + 244 -0.274859 6 Br d -1 246 0.274859 6 Br d 1 + 103 -0.222364 3 Br d 2 247 -0.222364 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.706981D-01 Symmetry=eg + MO Center= -3.6D-12, 7.3D-14, -5.6D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.456816 4 Br d 2 343 0.456816 8 Br d 2 + 199 0.453144 5 Br d 2 295 0.453144 7 Br d 2 + 12 -0.398786 1 C px 43 0.398786 2 C px + 9 -0.388472 1 C px 40 0.388472 2 C px + 13 -0.380775 1 C py 44 0.380775 2 C py + + Vector 157 Occ=0.000000D+00 E= 4.706981D-01 Symmetry=eg + MO Center= -8.0D-13, -1.9D-12, -3.4D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.500857 3 Br d -2 243 0.500857 6 Br d -2 + 13 0.398786 1 C py 44 -0.398786 2 C py + 10 0.388472 1 C py 41 -0.388472 2 C py + 12 -0.380775 1 C px 43 0.380775 2 C px + 9 -0.370927 1 C px 40 0.370927 2 C px + + Vector 158 Occ=0.000000D+00 E= 4.860407D-01 Symmetry=eu + MO Center= 2.0D-12, -1.2D-12, 4.9D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.517778 1 C py 44 0.517778 2 C py + 196 -0.516151 5 Br d -1 292 0.516151 7 Br d -1 + 150 0.487283 4 Br d 1 342 -0.487283 8 Br d 1 + 12 0.467445 1 C px 43 0.467445 2 C px + 164 0.468968 5 Br s 260 -0.468968 7 Br s + + Vector 159 Occ=0.000000D+00 E= 4.860407D-01 Symmetry=eu + MO Center= -8.3D-13, 2.5D-12, 3.7D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.526003 3 Br s 212 -0.526003 6 Br s + 12 0.517778 1 C px 43 0.517778 2 C px + 13 -0.467445 1 C py 44 -0.467445 2 C py + 83 -0.458355 3 Br pz 227 -0.458355 6 Br pz + 99 -0.426679 3 Br d -2 243 0.426679 6 Br d -2 + + Vector 160 Occ=0.000000D+00 E= 5.124631D-01 Symmetry=eu + MO Center= 1.1D-14, 3.2D-13, 1.9D-13, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.516101 3 Br pz 227 0.516101 6 Br pz + 177 -0.484008 5 Br px 273 -0.484008 7 Br px + 130 0.465082 4 Br py 198 -0.466508 5 Br d 1 + 294 0.466508 7 Br d 1 322 0.465082 8 Br py + 148 -0.437713 4 Br d -1 340 0.437713 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 5.124631D-01 Symmetry=eu + MO Center= -1.9D-13, -4.7D-13, 9.2D-14, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.460981 5 Br pz 275 -0.460981 7 Br pz + 131 0.432931 4 Br pz 323 0.432931 8 Br pz + 100 -0.384090 3 Br d -1 102 0.383091 3 Br d 1 + 244 0.384090 6 Br d -1 246 -0.383091 6 Br d 1 + 81 0.377421 3 Br px 225 0.377421 6 Br px + + Vector 162 Occ=0.000000D+00 E= 5.281574D-01 Symmetry=a1g + MO Center= 1.6D-12, 2.2D-13, -5.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.061462 1 C s 35 2.061462 2 C s + 5 -1.129673 1 C s 36 -1.129673 2 C s + 99 0.408798 3 Br d -2 243 0.408798 6 Br d -2 + 151 -0.354030 4 Br d 2 199 0.354030 5 Br d 2 + 295 0.354030 7 Br d 2 343 -0.354030 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.302751D-01 Symmetry=a2u + MO Center= 1.0D-12, 2.0D-13, 3.1D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.383204 1 C s 35 -1.383204 2 C s + 99 0.452502 3 Br d -2 243 -0.452502 6 Br d -2 + 5 -0.448843 1 C s 36 0.448843 2 C s + 151 -0.391878 4 Br d 2 199 0.391878 5 Br d 2 + 295 -0.391878 7 Br d 2 343 0.391878 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.551644D-01 Symmetry=a1u + MO Center= -2.9D-12, 5.6D-13, -1.3D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.598824 4 Br py 177 0.598824 5 Br px + 273 0.598824 7 Br px 322 0.598824 8 Br py + 103 -0.485964 3 Br d 2 247 0.485964 6 Br d 2 + 81 -0.438369 3 Br px 82 -0.438369 3 Br py + 225 -0.438369 6 Br px 226 -0.438369 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.774761D-01 Symmetry=eg + MO Center= 5.3D-13, 8.3D-13, -1.9D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.905377 3 Br pz 227 -0.905377 6 Br pz + 131 -0.737918 4 Br pz 323 0.737918 8 Br pz + 177 0.585945 5 Br px 273 -0.585945 7 Br px + 81 0.528929 3 Br px 225 -0.528929 6 Br px + 129 0.522876 4 Br px 321 -0.522876 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.774761D-01 Symmetry=eg + MO Center= 2.8D-12, -1.1D-12, -1.8D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.948757 5 Br pz 275 -0.948757 7 Br pz + 131 -0.619402 4 Br pz 323 0.619402 8 Br pz + 130 0.568958 4 Br py 322 -0.568958 8 Br py + 82 0.562904 3 Br py 226 -0.562904 6 Br py + 178 0.505888 5 Br py 274 -0.505888 7 Br py + + Vector 167 Occ=0.000000D+00 E= 5.946523D-01 Symmetry=a2g + MO Center= 1.8D-13, 9.0D-14, 1.5D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.889134 4 Br py 177 0.889134 5 Br px + 273 -0.889134 7 Br px 322 -0.889134 8 Br py + 81 -0.650892 3 Br px 82 -0.650892 3 Br py + 225 0.650892 6 Br px 226 0.650892 6 Br py + 103 -0.469498 3 Br d 2 247 -0.469498 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.600738D-01 Symmetry=a2u + MO Center= 2.7D-13, 2.8D-14, -7.5D-13, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.133702 1 C s 36 -18.133702 2 C s + 14 -10.726786 1 C pz 45 -10.726786 2 C pz + 83 0.858361 3 Br pz 131 0.858361 4 Br pz + 179 0.858361 5 Br pz 227 0.858361 6 Br pz + 275 0.858361 7 Br pz 323 0.858361 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.034146D-01 Symmetry=eu + MO Center= -1.0D-12, -1.2D-12, 8.8D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.755529 1 C py 44 1.755529 2 C py + 12 1.620033 1 C px 43 1.620033 2 C px + 164 0.731089 5 Br s 260 -0.731089 7 Br s + 116 -0.697970 4 Br s 308 0.697970 8 Br s + 10 -0.607495 1 C py 41 -0.607495 2 C py + + Vector 170 Occ=0.000000D+00 E= 7.034146D-01 Symmetry=eu + MO Center= 1.9D-13, 2.9D-13, 4.1D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.755529 1 C px 43 1.755529 2 C px + 13 -1.620033 1 C py 44 -1.620033 2 C py + 68 0.825068 3 Br s 212 -0.825068 6 Br s + 101 0.613265 3 Br d 0 245 -0.613265 6 Br d 0 + 9 -0.607495 1 C px 40 -0.607495 2 C px + + Vector 171 Occ=0.000000D+00 E= 7.149509D-01 Symmetry=a2u + MO Center= 8.2D-12, -3.7D-12, -9.5D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 15.034315 1 C s 36 -15.034315 2 C s + 4 -3.786039 1 C s 35 3.786039 2 C s + 14 -3.346306 1 C pz 45 -3.346306 2 C pz + 68 -1.231717 3 Br s 116 -1.231717 4 Br s + 164 -1.231717 5 Br s 212 1.231717 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.261605D-01 Symmetry=eg + MO Center= -7.9D-12, 8.1D-13, -9.2D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.583262 1 C px 43 -7.583262 2 C px + 116 -2.512847 4 Br s 308 -2.512847 8 Br s + 68 2.045761 3 Br s 212 2.045761 6 Br s + 177 -0.853843 5 Br px 273 0.853843 7 Br px + 126 0.832243 4 Br px 318 -0.832243 8 Br px + + Vector 173 Occ=0.000000D+00 E= 7.261605D-01 Symmetry=eg + MO Center= 5.5D-13, 3.2D-12, 5.1D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.583262 1 C py 44 -7.583262 2 C py + 164 2.631914 5 Br s 260 2.631914 7 Br s + 68 -1.720464 3 Br s 212 -1.720464 6 Br s + 116 -0.911449 4 Br s 308 -0.911449 8 Br s + 175 0.881980 5 Br py 271 -0.881980 7 Br py + + Vector 174 Occ=0.000000D+00 E= 7.358475D-01 Symmetry=a1g + MO Center= 8.6D-13, 7.4D-13, 2.0D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.896246 1 C pz 45 -4.896246 2 C pz + 4 1.788505 1 C s 35 1.788505 2 C s + 83 -0.853152 3 Br pz 131 -0.853152 4 Br pz + 179 -0.853152 5 Br pz 227 0.853152 6 Br pz + 275 0.853152 7 Br pz 323 0.853152 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.046439D-01 Symmetry=eg + MO Center= 4.1D-13, -1.7D-13, -5.0D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.905364 1 C px 43 -2.905364 2 C px + 13 2.269123 1 C py 44 -2.269123 2 C py + 116 -1.397509 4 Br s 308 -1.397509 8 Br s + 164 1.212244 5 Br s 260 1.212244 7 Br s + 24 -0.699304 1 C d 2 55 -0.699304 2 C d 2 + + Vector 176 Occ=0.000000D+00 E= 8.046439D-01 Symmetry=eg + MO Center= -1.1D-13, 2.7D-13, -1.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.905364 1 C py 44 -2.905364 2 C py + 12 -2.269123 1 C px 43 2.269123 2 C px + 68 -1.506742 3 Br s 212 -1.506742 6 Br s + 164 0.913815 5 Br s 260 0.913815 7 Br s + 20 0.699304 1 C d -2 51 0.699304 2 C d -2 + + Vector 177 Occ=0.000000D+00 E= 8.310688D-01 Symmetry=eu + MO Center= 4.0D-13, -1.5D-13, 6.6D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.761727 1 C px 43 0.761727 2 C px + 13 -0.728562 1 C py 44 -0.728562 2 C py + 23 -0.486378 1 C d 1 54 0.486378 2 C d 1 + 21 -0.465201 1 C d -1 52 0.465201 2 C d -1 + 67 0.447586 3 Br s 211 -0.447586 6 Br s + + Vector 178 Occ=0.000000D+00 E= 8.310688D-01 Symmetry=eu + MO Center= -1.6D-14, 3.8D-13, 3.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.761727 1 C py 44 0.761727 2 C py + 12 0.728562 1 C px 43 0.728562 2 C px + 21 0.486378 1 C d -1 52 -0.486378 2 C d -1 + 23 -0.465201 1 C d 1 54 0.465201 2 C d 1 + 103 -0.449361 3 Br d 2 247 0.449361 6 Br d 2 + + Vector 179 Occ=0.000000D+00 E= 8.669379D-01 Symmetry=a1g + MO Center= -4.8D-14, -2.6D-14, -4.1D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.671754 1 C pz 45 -1.671754 2 C pz + 4 1.440514 1 C s 35 1.440514 2 C s + 22 -0.945417 1 C d 0 53 -0.945417 2 C d 0 + 68 -0.685533 3 Br s 116 -0.685533 4 Br s + 164 -0.685533 5 Br s 212 -0.685533 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.078403D-01 Symmetry=eu + MO Center= -2.7D-13, 3.9D-14, 3.0D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.899479 1 C d -2 51 -0.899479 2 C d -2 + 67 0.512513 3 Br s 211 -0.512513 6 Br s + 78 0.425399 3 Br px 222 0.425399 6 Br px + 79 -0.403112 3 Br py 223 -0.403112 6 Br py + 126 0.370785 4 Br px 318 0.370785 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.078403D-01 Symmetry=eu + MO Center= 2.6D-13, -8.6D-14, 2.3D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.899479 1 C d 2 55 -0.899479 2 C d 2 + 175 0.513218 5 Br py 271 0.513218 7 Br py + 163 0.476232 5 Br s 259 -0.476232 7 Br s + 126 0.434643 4 Br px 318 0.434643 8 Br px + 115 -0.411466 4 Br s 307 0.411466 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.266150D-01 Symmetry=eg + MO Center= -6.9D-13, 4.8D-14, 2.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -2.152381 4 Br s 308 -2.152381 8 Br s + 12 2.081771 1 C px 43 -2.081771 2 C px + 68 1.841296 3 Br s 212 1.841296 6 Br s + 115 1.411992 4 Br s 307 1.411992 8 Br s + 67 -1.207916 3 Br s 211 -1.207916 6 Br s + + Vector 183 Occ=0.000000D+00 E= 9.266150D-01 Symmetry=eg + MO Center= 4.3D-13, 2.5D-13, -4.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.305750 5 Br s 260 2.305750 7 Br s + 13 2.081771 1 C py 44 -2.081771 2 C py + 163 -1.512605 5 Br s 259 -1.512605 7 Br s + 68 -1.422282 3 Br s 212 -1.422282 6 Br s + 67 0.933037 3 Br s 211 0.933037 6 Br s + + Vector 184 Occ=0.000000D+00 E= 9.715688D-01 Symmetry=a2u + MO Center= -1.2D-14, 3.7D-14, 4.6D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.961075 1 C s 36 -4.961075 2 C s + 4 2.785715 1 C s 35 -2.785715 2 C s + 11 -2.611683 1 C pz 42 -2.611683 2 C pz + 14 -2.561392 1 C pz 45 -2.561392 2 C pz + 22 2.083109 1 C d 0 53 -2.083109 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.003572D+00 Symmetry=a2u + MO Center= 4.8D-13, 9.4D-16, 6.0D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.302492 1 C s 36 -8.302492 2 C s + 68 -3.036553 3 Br s 116 -3.036553 4 Br s + 164 -3.036553 5 Br s 212 3.036553 6 Br s + 260 3.036553 7 Br s 308 3.036553 8 Br s + 67 1.602792 3 Br s 115 1.602792 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.044699D+00 Symmetry=a1g + MO Center= 8.7D-15, -5.4D-14, -1.8D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.451960 1 C s 36 4.451960 2 C s + 68 -2.415725 3 Br s 116 -2.415725 4 Br s + 164 -2.415725 5 Br s 212 -2.415725 6 Br s + 260 -2.415725 7 Br s 308 -2.415725 8 Br s + 67 1.451316 3 Br s 115 1.451316 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.067928D+00 Symmetry=eu + MO Center= 2.6D-12, 8.0D-13, 1.5D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.908605 5 Br s 260 3.908605 7 Br s + 116 3.764599 4 Br s 308 -3.764599 8 Br s + 13 -2.563408 1 C py 44 -2.563408 2 C py + 12 -2.402002 1 C px 43 -2.402002 2 C px + 163 1.948840 5 Br s 259 -1.948840 7 Br s + + Vector 188 Occ=0.000000D+00 E= 1.067928D+00 Symmetry=eu + MO Center= -3.0D-13, 2.4D-14, 2.7D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.430126 3 Br s 212 -4.430126 6 Br s + 12 2.563408 1 C px 43 2.563408 2 C px + 13 -2.402002 1 C py 44 -2.402002 2 C py + 116 -2.339776 4 Br s 308 2.339776 8 Br s + 67 -2.208872 3 Br s 211 2.208872 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.082170D+00 Symmetry=eg + MO Center= -1.4D-12, -1.9D-12, 7.9D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.826081 3 Br s 212 2.826081 6 Br s + 13 -2.553772 1 C py 44 2.553772 2 C py + 164 -1.935877 5 Br s 260 -1.935877 7 Br s + 12 1.654732 1 C px 43 -1.654732 2 C px + 67 -1.318914 3 Br s 211 -1.318914 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.082170D+00 Symmetry=eg + MO Center= -1.2D-12, 9.0D-13, -2.1D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -2.749318 4 Br s 308 -2.749318 8 Br s + 12 2.553772 1 C px 43 -2.553772 2 C px + 164 2.145597 5 Br s 260 2.145597 7 Br s + 13 1.654732 1 C py 44 -1.654732 2 C py + 115 1.283089 4 Br s 307 1.283089 8 Br s + + Vector 191 Occ=0.000000D+00 E= 1.246165D+00 Symmetry=a1g + MO Center= -6.7D-13, 8.1D-14, -1.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.003781 1 C s 36 1.003781 2 C s + 68 -0.775376 3 Br s 116 -0.775376 4 Br s + 164 -0.775376 5 Br s 212 -0.775376 6 Br s + 260 -0.775376 7 Br s 308 -0.775376 8 Br s + 4 0.758647 1 C s 35 0.758647 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.269064D+00 Symmetry=eg + MO Center= -1.4D-12, -3.9D-13, -1.3D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.635238 1 C px 40 -0.635238 2 C px + 68 0.622371 3 Br s 212 0.622371 6 Br s + 193 0.480051 5 Br d 1 289 0.480051 7 Br d 1 + 10 -0.463233 1 C py 41 0.463233 2 C py + 143 0.446945 4 Br d -1 335 0.446945 8 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.269064D+00 Symmetry=eg + MO Center= -1.3D-12, -1.6D-13, -1.2D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.635238 1 C py 41 -0.635238 2 C py + 164 0.587716 5 Br s 260 0.587716 7 Br s + 191 0.538452 5 Br d -1 287 0.538452 7 Br d -1 + 116 -0.490262 4 Br s 145 -0.489532 4 Br d 1 + 308 -0.490262 8 Br s 337 -0.489532 8 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.282868D+00 Symmetry=a1u + MO Center= -6.9D-13, -1.9D-13, -8.8D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.407179 3 Br d 2 242 -0.407179 6 Br d 2 + 143 0.395862 4 Br d -1 193 -0.395862 5 Br d 1 + 289 0.395862 7 Br d 1 335 -0.395862 8 Br d -1 + 142 0.352628 4 Br d -2 190 -0.352628 5 Br d -2 + 286 0.352628 7 Br d -2 334 -0.352628 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.284621D+00 Symmetry=a2u + MO Center= -9.5D-13, -1.5D-13, 2.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.562120 1 C s 35 -2.562120 2 C s + 5 -1.223987 1 C s 36 1.223987 2 C s + 11 -1.175232 1 C pz 42 -1.175232 2 C pz + 14 0.770175 1 C pz 45 0.770175 2 C pz + 3 -0.614730 1 C s 34 0.614730 2 C s + + Vector 196 Occ=0.000000D+00 E= 1.296203D+00 Symmetry=eu + MO Center= -1.3D-13, -2.5D-13, -2.8D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.532242 1 C px 40 0.532242 2 C px + 68 0.502555 3 Br s 212 -0.502555 6 Br s + 10 -0.481164 1 C py 41 -0.481164 2 C py + 142 0.466450 4 Br d -2 190 0.468089 5 Br d -2 + 286 -0.468089 7 Br d -2 334 -0.466450 8 Br d -2 + + Vector 197 Occ=0.000000D+00 E= 1.296203D+00 Symmetry=eu + MO Center= 1.9D-13, 3.3D-13, -5.7D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.532242 1 C py 41 0.532242 2 C py + 9 0.481164 1 C px 40 0.481164 2 C px + 98 0.476657 3 Br d 2 242 -0.476657 6 Br d 2 + 146 0.449315 4 Br d 2 164 0.447891 5 Br s + 194 0.447676 5 Br d 2 260 -0.447891 7 Br s + + Vector 198 Occ=0.000000D+00 E= 1.298964D+00 Symmetry=eu + MO Center= -7.1D-13, -5.6D-13, -1.9D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.894635 5 Br s 260 0.894635 7 Br s + 116 0.844047 4 Br s 308 -0.844047 8 Br s + 13 -0.742424 1 C py 44 -0.742424 2 C py + 12 -0.671186 1 C px 43 -0.671186 2 C px + 191 -0.566826 5 Br d -1 287 0.566826 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.298964D+00 Symmetry=eu + MO Center= -1.1D-12, 1.1D-13, -3.2D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.003829 3 Br s 212 -1.003829 6 Br s + 12 0.742424 1 C px 43 0.742424 2 C px + 13 -0.671186 1 C py 44 -0.671186 2 C py + 116 -0.545724 4 Br s 308 0.545724 8 Br s + 95 -0.457942 3 Br d -1 164 -0.458104 5 Br s + + Vector 200 Occ=0.000000D+00 E= 1.301263D+00 Symmetry=eg + MO Center= 9.1D-13, 7.6D-13, 1.7D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.588112 1 C px 43 -0.588112 2 C px + 13 0.555512 1 C py 44 -0.555512 2 C py + 116 -0.528811 4 Br s 308 -0.528811 8 Br s + 164 0.511687 5 Br s 260 0.511687 7 Br s + 146 -0.412941 4 Br d 2 338 -0.412941 8 Br d 2 + + Vector 201 Occ=0.000000D+00 E= 1.301263D+00 Symmetry=eg + MO Center= 1.4D-12, -3.9D-13, 3.1D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.600732 3 Br s 212 0.600732 6 Br s + 13 -0.588112 1 C py 44 0.588112 2 C py + 12 0.555512 1 C px 43 -0.555512 2 C px + 94 -0.547414 3 Br d -2 238 -0.547414 6 Br d -2 + 143 0.460811 4 Br d -1 335 0.460811 8 Br d -1 + + Vector 202 Occ=0.000000D+00 E= 1.325478D+00 Symmetry=a1g + MO Center= -2.7D-13, -2.5D-14, -3.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.197024 1 C s 5 -1.197127 1 C s + 35 1.197024 2 C s 36 -1.197127 2 C s + 3 -0.608413 1 C s 34 -0.608413 2 C s + 68 0.440045 3 Br s 116 0.440045 4 Br s + 164 0.440045 5 Br s 212 0.440045 6 Br s + + Vector 203 Occ=0.000000D+00 E= 1.325967D+00 Symmetry=a2g + MO Center= 5.1D-13, 9.9D-14, -6.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.535286 3 Br d 2 242 0.535286 6 Br d 2 + 103 -0.495179 3 Br d 2 247 -0.495179 6 Br d 2 + 142 0.463571 4 Br d -2 190 -0.463571 5 Br d -2 + 286 -0.463571 7 Br d -2 334 0.463571 8 Br d -2 + 147 -0.428837 4 Br d -2 195 0.428837 5 Br d -2 + + Vector 204 Occ=0.000000D+00 E= 1.332213D+00 Symmetry=eg + MO Center= -6.3D-13, -4.7D-13, 5.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.893812 1 C px 43 -0.893812 2 C px + 68 0.610902 3 Br s 116 -0.612490 4 Br s + 212 0.610902 6 Br s 308 -0.612490 8 Br s + 9 0.431790 1 C px 40 -0.431790 2 C px + 145 -0.425034 4 Br d 1 337 -0.425034 8 Br d 1 + + Vector 205 Occ=0.000000D+00 E= 1.332213D+00 Symmetry=eg + MO Center= -2.4D-12, -2.1D-13, -3.7D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.893812 1 C py 44 -0.893812 2 C py + 164 0.706325 5 Br s 260 0.706325 7 Br s + 10 0.431790 1 C py 41 -0.431790 2 C py + 196 -0.429561 5 Br d -1 292 -0.429561 7 Br d -1 + 191 0.426298 5 Br d -1 287 0.426298 7 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.339330D+00 Symmetry=a2u + MO Center= -1.3D-13, -3.7D-13, -2.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.288433 1 C s 36 -3.288433 2 C s + 4 1.569263 1 C s 35 -1.569263 2 C s + 3 -0.989065 1 C s 34 0.989065 2 C s + 68 -0.928238 3 Br s 116 -0.928238 4 Br s + 164 -0.928238 5 Br s 212 0.928238 6 Br s + + Vector 207 Occ=0.000000D+00 E= 1.347488D+00 Symmetry=a1g + MO Center= -1.0D-12, -2.8D-13, 1.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.590205 1 C s 36 0.590205 2 C s + 14 0.503752 1 C pz 45 -0.503752 2 C pz + 96 -0.433018 3 Br d 0 144 -0.433018 4 Br d 0 + 192 -0.433018 5 Br d 0 240 -0.433018 6 Br d 0 + 288 -0.433018 7 Br d 0 336 -0.433018 8 Br d 0 + + Vector 208 Occ=0.000000D+00 E= 1.349297D+00 Symmetry=eg + MO Center= 4.2D-13, 4.3D-13, -2.5D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.724116 1 C py 44 -0.724116 2 C py + 164 0.471650 5 Br s 260 0.471650 7 Br s + 68 -0.449228 3 Br s 212 -0.449228 6 Br s + 142 -0.434920 4 Br d -2 334 -0.434920 8 Br d -2 + 147 0.367062 4 Br d -2 339 0.367062 8 Br d -2 + + Vector 209 Occ=0.000000D+00 E= 1.349297D+00 Symmetry=eg + MO Center= 5.4D-14, -1.2D-13, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.724116 1 C px 43 -0.724116 2 C px + 116 -0.531670 4 Br s 308 -0.531670 8 Br s + 98 0.430302 3 Br d 2 242 0.430302 6 Br d 2 + 144 0.366819 4 Br d 0 336 0.366819 8 Br d 0 + 103 -0.362276 3 Br d 2 247 -0.362276 6 Br d 2 + + Vector 210 Occ=0.000000D+00 E= 1.357149D+00 Symmetry=a1u + MO Center= 2.4D-12, 4.0D-13, -9.8D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.497011 4 Br d -1 193 -0.497011 5 Br d 1 + 289 0.497011 7 Br d 1 335 -0.497011 8 Br d -1 + 98 -0.392549 3 Br d 2 242 0.392549 6 Br d 2 + 95 -0.363837 3 Br d -1 97 0.363837 3 Br d 1 + 239 0.363837 6 Br d -1 241 -0.363837 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.371672D+00 Symmetry=eu + MO Center= 1.5D-12, 7.5D-13, 1.9D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.539516 5 Br d 0 288 0.539516 7 Br d 0 + 144 0.508989 4 Br d 0 336 -0.508989 8 Br d 0 + 194 0.391222 5 Br d 2 290 -0.391222 7 Br d 2 + 197 0.388146 5 Br d 0 293 -0.388146 7 Br d 0 + 146 0.380490 4 Br d 2 338 -0.380490 8 Br d 2 + + Vector 212 Occ=0.000000D+00 E= 1.371672D+00 Symmetry=eu + MO Center= 2.0D-13, -3.5D-13, 1.1D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.605354 3 Br d 0 240 -0.605354 6 Br d 0 + 94 -0.447290 3 Br d -2 238 0.447290 6 Br d -2 + 101 -0.435513 3 Br d 0 245 0.435513 6 Br d 0 + 99 0.331728 3 Br d -2 243 -0.331728 6 Br d -2 + 144 -0.329114 4 Br d 0 336 0.329114 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.379041D+00 Symmetry=a2g + MO Center= -1.6D-11, -4.9D-12, 1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.509396 4 Br d -1 193 -0.509396 5 Br d 1 + 289 -0.509396 7 Br d 1 335 0.509396 8 Br d -1 + 148 -0.394253 4 Br d -1 198 0.394253 5 Br d 1 + 294 0.394253 7 Br d 1 340 -0.394253 8 Br d -1 + 95 -0.372904 3 Br d -1 97 0.372904 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382751D+00 Symmetry=eu + MO Center= 1.1D-11, 1.1D-11, 5.2D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.672618 5 Br d 1 289 -0.672618 7 Br d 1 + 143 0.633171 4 Br d -1 335 -0.633171 8 Br d -1 + 198 -0.510986 5 Br d 1 294 0.510986 7 Br d 1 + 148 -0.480395 4 Br d -1 340 0.480395 8 Br d -1 + 94 0.243579 3 Br d -2 238 -0.243579 6 Br d -2 + + Vector 215 Occ=0.000000D+00 E= 1.382751D+00 Symmetry=eu + MO Center= 6.9D-12, -5.7D-12, 2.3D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.558896 3 Br d -1 239 -0.558896 6 Br d -1 + 97 -0.555454 3 Br d 1 241 0.555454 6 Br d 1 + 100 -0.427412 3 Br d -1 244 0.427412 6 Br d -1 + 102 0.423281 3 Br d 1 143 0.424286 4 Br d -1 + 246 -0.423281 6 Br d 1 335 -0.424286 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.420822D+00 Symmetry=eg + MO Center= 3.0D-13, 9.4D-14, 6.2D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.331006 1 C px 43 -1.331006 2 C px + 144 -0.542062 4 Br d 0 336 -0.542062 8 Br d 0 + 13 0.456172 1 C py 44 -0.456172 2 C py + 149 0.423181 4 Br d 0 341 0.423181 8 Br d 0 + 116 -0.388576 4 Br s 308 -0.388576 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.420822D+00 Symmetry=eg + MO Center= -2.8D-13, -1.1D-13, 6.6D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.331006 1 C py 44 -1.331006 2 C py + 96 -0.488002 3 Br d 0 240 -0.488002 6 Br d 0 + 12 -0.456172 1 C px 43 0.456172 2 C px + 192 0.450877 5 Br d 0 288 0.450877 7 Br d 0 + 101 0.380977 3 Br d 0 245 0.380977 6 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.446759D+00 Symmetry=a1u + MO Center= -8.9D-14, -3.2D-14, 2.7D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.288390 3 Br f 2 253 0.288390 6 Br f 2 + 153 0.249753 4 Br f -2 201 -0.249753 5 Br f -2 + 297 -0.249753 7 Br f -2 345 0.249753 8 Br f -2 + 154 0.212330 4 Br f -1 204 -0.212330 5 Br f 1 + 300 -0.212330 7 Br f 1 346 0.212330 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.455956D+00 Symmetry=eu + MO Center= -5.7D-13, -4.5D-13, -3.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.741023 1 C px 43 0.741023 2 C px + 13 -0.669932 1 C py 44 -0.669932 2 C py + 68 0.619897 3 Br s 212 -0.619897 6 Br s + 146 -0.349069 4 Br d 2 338 0.349069 8 Br d 2 + 116 -0.336997 4 Br s 194 0.335368 5 Br d 2 + + Vector 220 Occ=0.000000D+00 E= 1.455956D+00 Symmetry=eu + MO Center= -5.5D-13, 1.4D-13, -3.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.741023 1 C py 44 0.741023 2 C py + 12 0.669932 1 C px 43 0.669932 2 C px + 164 0.552463 5 Br s 260 -0.552463 7 Br s + 116 -0.521230 4 Br s 308 0.521230 8 Br s + 98 0.456778 3 Br d 2 242 -0.456778 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.467519D+00 Symmetry=a2u + MO Center= -1.4D-12, -4.2D-13, -2.9D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.772094 1 C s 36 -3.772094 2 C s + 14 -2.429013 1 C pz 45 -2.429013 2 C pz + 4 1.841105 1 C s 35 -1.841105 2 C s + 11 -1.318422 1 C pz 42 -1.318422 2 C pz + 22 0.669812 1 C d 0 53 -0.669812 2 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.491585D+00 Symmetry=a1g + MO Center= -7.4D-13, -2.3D-13, -8.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.239020 1 C s 35 2.239020 2 C s + 14 1.941418 1 C pz 45 -1.941418 2 C pz + 5 -1.098904 1 C s 36 -1.098904 2 C s + 3 -0.964789 1 C s 34 -0.964789 2 C s + 145 0.474268 4 Br d 1 191 0.474268 5 Br d -1 + + Vector 223 Occ=0.000000D+00 E= 1.498877D+00 Symmetry=eg + MO Center= -7.9D-13, -2.2D-12, -2.2D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.631681 1 C px 43 -0.631681 2 C px + 105 0.325912 3 Br f -2 249 -0.325912 6 Br f -2 + 157 0.235654 4 Br f 2 349 -0.235654 8 Br f 2 + 107 -0.233704 3 Br f 0 251 0.233704 6 Br f 0 + 155 0.223590 4 Br f 0 347 -0.223590 8 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.498877D+00 Symmetry=eg + MO Center= -4.7D-13, 1.7D-12, -3.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.631681 1 C py 44 -0.631681 2 C py + 205 0.321329 5 Br f 2 301 -0.321329 7 Br f 2 + 203 -0.264019 5 Br f 0 299 0.264019 7 Br f 0 + 157 0.224613 4 Br f 2 349 -0.224613 8 Br f 2 + 12 0.195464 1 C px 43 -0.195464 2 C px + + Vector 225 Occ=0.000000D+00 E= 1.508776D+00 Symmetry=eu + MO Center= -5.7D-13, -2.3D-12, 2.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.488349 1 C py 44 0.488349 2 C py + 12 0.441487 1 C px 43 0.441487 2 C px + 203 -0.286393 5 Br f 0 299 -0.286393 7 Br f 0 + 10 -0.278701 1 C py 41 -0.278701 2 C py + 155 0.270198 4 Br f 0 347 0.270198 8 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.508776D+00 Symmetry=eu + MO Center= -1.9D-12, 1.8D-12, 7.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.488349 1 C px 43 0.488349 2 C px + 13 -0.441487 1 C py 44 -0.441487 2 C py + 107 -0.321348 3 Br f 0 251 -0.321348 6 Br f 0 + 68 0.292415 3 Br s 212 -0.292415 6 Br s + 9 -0.278701 1 C px 40 -0.278701 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.511725D+00 Symmetry=a1g + MO Center= 3.4D-12, 8.3D-13, -7.1D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.819962 1 C s 35 2.819962 2 C s + 3 -1.662675 1 C s 34 -1.662675 2 C s + 5 -1.257722 1 C s 36 -1.257722 2 C s + 11 0.375978 1 C pz 42 -0.375978 2 C pz + 14 -0.327139 1 C pz 45 0.327139 2 C pz + + Vector 228 Occ=0.000000D+00 E= 1.515654D+00 Symmetry=a2g + MO Center= 1.4D-12, 3.4D-13, -2.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.291421 3 Br f 2 253 -0.291421 6 Br f 2 + 153 0.252378 4 Br f -2 201 -0.252378 5 Br f -2 + 297 0.252378 7 Br f -2 345 -0.252378 8 Br f -2 + 154 -0.250966 4 Br f -1 204 0.250966 5 Br f 1 + 300 -0.250966 7 Br f 1 346 0.250966 8 Br f -1 + + Vector 229 Occ=0.000000D+00 E= 1.527759D+00 Symmetry=a2u + MO Center= -3.0D-13, -2.3D-13, 9.5D-13, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.009133 1 C s 36 -7.009133 2 C s + 14 -5.857595 1 C pz 45 -5.857595 2 C pz + 4 2.225059 1 C s 35 -2.225059 2 C s + 11 -1.178610 1 C pz 42 -1.178610 2 C pz + 22 0.828132 1 C d 0 53 -0.828132 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.534206D+00 Symmetry=a1u + MO Center= -3.4D-12, -2.5D-13, 2.5D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.293161 4 Br py 174 0.293161 5 Br px + 270 0.293161 7 Br px 319 0.293161 8 Br py + 124 -0.261836 4 Br py 171 -0.261836 5 Br px + 267 -0.261836 7 Br px 316 -0.261836 8 Br py + 154 -0.248747 4 Br f -1 204 0.248747 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.540412D+00 Symmetry=eu + MO Center= 3.4D-12, -2.3D-12, -2.0D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.793953 1 C py 44 0.793953 2 C py + 12 0.717758 1 C px 43 0.717758 2 C px + 164 0.452316 5 Br s 260 -0.452316 7 Br s + 116 -0.426735 4 Br s 175 0.428370 5 Br py + 271 0.428370 7 Br py 308 0.426735 8 Br s + + Vector 232 Occ=0.000000D+00 E= 1.540412D+00 Symmetry=eu + MO Center= -3.3D-12, 3.1D-12, -2.4D-11, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.793953 1 C px 43 0.793953 2 C px + 13 -0.717758 1 C py 44 -0.717758 2 C py + 68 0.507520 3 Br s 212 -0.507520 6 Br s + 78 0.405497 3 Br px 222 0.405497 6 Br px + 94 -0.381656 3 Br d -2 238 0.381656 6 Br d -2 + + Vector 233 Occ=0.000000D+00 E= 1.541504D+00 Symmetry=eg + MO Center= -5.4D-12, -2.1D-12, 1.7D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.651578 1 C px 43 -0.651578 2 C px + 174 0.384336 5 Br px 270 -0.384336 7 Br px + 171 -0.366831 5 Br px 267 0.366831 7 Br px + 128 0.354493 4 Br pz 320 -0.354493 8 Br pz + 125 -0.312476 4 Br pz 317 0.312476 8 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.541504D+00 Symmetry=eg + MO Center= 8.3D-12, 2.3D-12, 2.2D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.651578 1 C py 44 -0.651578 2 C py + 127 0.424257 4 Br py 319 -0.424257 8 Br py + 124 -0.408658 4 Br py 316 0.408658 8 Br py + 176 -0.325008 5 Br pz 272 0.325008 7 Br pz + 80 0.288992 3 Br pz 224 -0.288992 6 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.550692D+00 Symmetry=eu + MO Center= 1.6D-12, -1.5D-12, 3.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.425791 1 C py 44 0.425791 2 C py + 12 0.384928 1 C px 43 0.384928 2 C px + 79 0.376172 3 Br py 223 0.376172 6 Br py + 127 0.362468 4 Br py 319 0.362468 8 Br py + 76 -0.353807 3 Br py 220 -0.353807 6 Br py + + Vector 236 Occ=0.000000D+00 E= 1.550692D+00 Symmetry=eu + MO Center= 1.4D-13, 1.7D-12, 1.7D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.425791 1 C px 43 0.425791 2 C px + 174 0.387749 5 Br px 270 0.387749 7 Br px + 13 -0.384928 1 C py 44 -0.384928 2 C py + 171 -0.377550 5 Br px 267 -0.377550 7 Br px + 127 -0.353092 4 Br py 319 -0.353092 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.562407D+00 Symmetry=a2u + MO Center= 2.2D-14, -7.4D-14, 3.8D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.239820 1 C s 36 -5.239820 2 C s + 14 -3.013490 1 C pz 45 -3.013490 2 C pz + 4 2.020246 1 C s 35 -2.020246 2 C s + 11 -1.274441 1 C pz 42 -1.274441 2 C pz + 22 0.786740 1 C d 0 53 -0.786740 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.577331D+00 Symmetry=a1g + MO Center= 5.2D-13, 1.6D-13, 4.1D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.479109 1 C pz 45 -2.479109 2 C pz + 11 -0.635944 1 C pz 42 0.635944 2 C pz + 150 -0.532658 4 Br d 1 196 -0.532658 5 Br d -1 + 292 -0.532658 7 Br d -1 342 -0.532658 8 Br d 1 + 83 -0.469039 3 Br pz 131 -0.469039 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.592892D+00 Symmetry=eu + MO Center= -9.5D-14, 6.1D-13, -4.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.493538 1 C py 44 0.493538 2 C py + 12 0.446176 1 C px 43 0.446176 2 C px + 79 -0.379213 3 Br py 223 -0.379213 6 Br py + 78 -0.366259 3 Br px 222 -0.366259 6 Br px + 10 -0.354826 1 C py 41 -0.354826 2 C py + + Vector 240 Occ=0.000000D+00 E= 1.592892D+00 Symmetry=eu + MO Center= 6.4D-13, -2.9D-13, -6.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.493538 1 C px 43 0.493538 2 C px + 13 -0.446176 1 C py 44 -0.446176 2 C py + 174 -0.432316 5 Br px 270 -0.432316 7 Br px + 127 0.402548 4 Br py 319 0.402548 8 Br py + 171 0.385783 5 Br px 267 0.385783 7 Br px + + Vector 241 Occ=0.000000D+00 E= 1.594756D+00 Symmetry=eg + MO Center= -1.2D-12, -6.4D-13, 8.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.936134 1 C py 44 -0.936134 2 C py + 176 0.628342 5 Br pz 272 -0.628342 7 Br pz + 173 -0.622901 5 Br pz 269 0.622901 7 Br pz + 80 -0.610387 3 Br pz 224 0.610387 6 Br pz + 77 0.605102 3 Br pz 221 -0.605102 6 Br pz + + Vector 242 Occ=0.000000D+00 E= 1.594756D+00 Symmetry=eg + MO Center= 8.0D-13, 7.1D-13, 2.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.936134 1 C px 43 -0.936134 2 C px + 128 -0.715181 4 Br pz 320 0.715181 8 Br pz + 125 0.708988 4 Br pz 317 -0.708988 8 Br pz + 116 -0.406297 4 Br s 308 -0.406297 8 Br s + 80 0.373139 3 Br pz 224 -0.373139 6 Br pz + + Vector 243 Occ=0.000000D+00 E= 1.605136D+00 Symmetry=eu + MO Center= 1.8D-14, 6.2D-13, -8.8D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.783613 5 Br pz 272 0.783613 7 Br pz + 173 -0.754850 5 Br pz 269 -0.754850 7 Br pz + 128 -0.739218 4 Br pz 320 -0.739218 8 Br pz + 125 0.712084 4 Br pz 317 0.712084 8 Br pz + 13 0.578578 1 C py 44 0.578578 2 C py + + Vector 244 Occ=0.000000D+00 E= 1.605136D+00 Symmetry=eu + MO Center= 7.9D-13, -5.6D-13, -1.2D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.879207 3 Br pz 224 -0.879207 6 Br pz + 77 0.846935 3 Br pz 221 0.846935 6 Br pz + 12 -0.578578 1 C px 43 -0.578578 2 C px + 13 0.522956 1 C py 44 0.522956 2 C py + 174 0.500630 5 Br px 270 0.500630 7 Br px + + Vector 245 Occ=0.000000D+00 E= 1.635310D+00 Symmetry=a2g + MO Center= -2.6D-13, -3.6D-13, 4.4D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.971262 4 Br py 174 0.971262 5 Br px + 270 -0.971262 7 Br px 319 -0.971262 8 Br py + 124 -0.816843 4 Br py 171 -0.816843 5 Br px + 267 0.816843 7 Br px 316 0.816843 8 Br py + 78 -0.711013 3 Br px 79 -0.711013 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.640654D+00 Symmetry=eg + MO Center= -1.4D-12, 3.2D-12, 6.4D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.829075 5 Br px 270 -0.829075 7 Br px + 78 0.814419 3 Br px 222 -0.814419 6 Br px + 126 0.758465 4 Br px 318 -0.758465 8 Br px + 171 -0.705946 5 Br px 267 0.705946 7 Br px + 75 -0.689294 3 Br px 219 0.689294 6 Br px + + Vector 247 Occ=0.000000D+00 E= 1.640654D+00 Symmetry=eg + MO Center= 4.8D-12, 1.5D-12, 1.6D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.842841 4 Br py 319 -0.842841 8 Br py + 79 0.786887 3 Br py 223 -0.786887 6 Br py + 175 0.772231 5 Br py 271 -0.772231 7 Br py + 124 -0.721587 4 Br py 316 0.721587 8 Br py + 76 -0.658012 3 Br py 220 0.658012 6 Br py + + Vector 248 Occ=0.000000D+00 E= 1.644698D+00 Symmetry=a1u + MO Center= -3.8D-12, -4.9D-12, -5.2D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.959532 4 Br py 174 0.959532 5 Br px + 270 0.959532 7 Br px 319 0.959532 8 Br py + 124 -0.829415 4 Br py 171 -0.829415 5 Br px + 267 -0.829415 7 Br px 316 -0.829415 8 Br py + 78 -0.702426 3 Br px 79 -0.702426 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.659503D+00 Symmetry=eg + MO Center= 3.8D-14, -3.5D-13, 5.2D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.535567 1 C px 43 -1.535567 2 C px + 128 0.805308 4 Br pz 320 -0.805308 8 Br pz + 80 -0.732467 3 Br pz 224 0.732467 6 Br pz + 125 -0.599164 4 Br pz 317 0.599164 8 Br pz + 77 0.544968 3 Br pz 221 -0.544968 6 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.659503D+00 Symmetry=eg + MO Center= 2.8D-14, 2.4D-13, 5.4D-14, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.535567 1 C py 44 -1.535567 2 C py + 176 -0.887835 5 Br pz 272 0.887835 7 Br pz + 173 0.660565 5 Br pz 269 -0.660565 7 Br pz + 179 0.547582 5 Br pz 275 -0.547582 7 Br pz + 80 0.507000 3 Br pz 224 -0.507000 6 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.689137D+00 Symmetry=eg + MO Center= 2.4D-13, -3.7D-13, -1.0D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.100325 1 C py 44 -1.100325 2 C py + 12 0.641770 1 C px 43 -0.641770 2 C px + 164 0.469147 5 Br s 176 -0.469699 5 Br pz + 260 0.469147 7 Br s 272 0.469699 7 Br pz + 103 -0.454029 3 Br d 2 247 -0.454029 6 Br d 2 + + Vector 252 Occ=0.000000D+00 E= 1.689137D+00 Symmetry=eg + MO Center= -2.9D-13, 1.1D-13, -1.3D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.100325 1 C px 43 -1.100325 2 C px + 13 -0.641770 1 C py 44 0.641770 2 C py + 68 0.470259 3 Br s 80 -0.470812 3 Br pz + 212 0.470259 6 Br s 224 0.470812 6 Br pz + 195 -0.423071 5 Br d -2 291 -0.423071 7 Br d -2 + + Vector 253 Occ=0.000000D+00 E= 1.694205D+00 Symmetry=a2u + MO Center= -6.5D-13, -1.6D-13, -3.8D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.117583 1 C s 36 -5.117583 2 C s + 14 -2.682641 1 C pz 45 -2.682641 2 C pz + 4 -1.496736 1 C s 35 1.496736 2 C s + 3 0.962531 1 C s 34 -0.962531 2 C s + 22 0.377257 1 C d 0 53 -0.377257 2 C d 0 + + Vector 254 Occ=0.000000D+00 E= 1.699787D+00 Symmetry=a2g + MO Center= -2.6D-12, -9.2D-13, 2.7D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.487257 4 Br d -1 193 -0.487257 5 Br d 1 + 289 -0.487257 7 Br d 1 335 0.487257 8 Br d -1 + 148 -0.466884 4 Br d -1 198 0.466884 5 Br d 1 + 294 0.466884 7 Br d 1 340 -0.466884 8 Br d -1 + 127 -0.425163 4 Br py 174 -0.425163 5 Br px + + Vector 255 Occ=0.000000D+00 E= 1.703138D+00 Symmetry=a1g + MO Center= -6.8D-13, -2.5D-13, -3.4D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.745615 1 C pz 45 -0.745615 2 C pz + 80 -0.489795 3 Br pz 128 -0.489795 4 Br pz + 176 -0.489795 5 Br pz 224 0.489795 6 Br pz + 272 0.489795 7 Br pz 320 0.489795 8 Br pz + 77 0.430827 3 Br pz 125 0.430827 4 Br pz + + Vector 256 Occ=0.000000D+00 E= 1.706701D+00 Symmetry=eu + MO Center= 2.0D-12, 9.0D-13, 1.5D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.607018 5 Br px 270 -0.607018 7 Br px + 127 0.588705 4 Br py 319 0.588705 8 Br py + 177 0.461548 5 Br px 273 0.461548 7 Br px + 171 0.450098 5 Br px 267 0.450098 7 Br px + 130 -0.444943 4 Br py 322 -0.444943 8 Br py + + Vector 257 Occ=0.000000D+00 E= 1.706701D+00 Symmetry=eu + MO Center= 1.7D-12, 1.6D-13, 7.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.549159 5 Br py 271 -0.549159 7 Br py + 126 -0.536437 4 Br px 318 -0.536437 8 Br px + 172 0.531551 5 Br py 268 0.531551 7 Br py + 123 0.514439 4 Br px 315 0.514439 8 Br px + 78 0.464842 3 Br px 222 0.464842 6 Br px + + Vector 258 Occ=0.000000D+00 E= 1.744552D+00 Symmetry=a2u + MO Center= 2.6D-13, -5.5D-14, 6.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.140202 1 C s 36 -6.140202 2 C s + 4 -2.974296 1 C s 35 2.974296 2 C s + 3 1.524868 1 C s 34 -1.524868 2 C s + 14 -1.287668 1 C pz 45 -1.287668 2 C pz + 68 -0.439740 3 Br s 116 -0.439740 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.750228D+00 Symmetry=eu + MO Center= -1.2D-13, 1.8D-13, -2.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.582698 5 Br py 271 0.582698 7 Br py + 126 0.541909 4 Br px 318 0.541909 8 Br px + 172 -0.529156 5 Br py 268 -0.529156 7 Br py + 164 0.501170 5 Br s 196 -0.503366 5 Br d -1 + 260 -0.501170 7 Br s 292 0.503366 7 Br d -1 + + Vector 260 Occ=0.000000D+00 E= 1.750228D+00 Symmetry=eu + MO Center= -8.6D-14, -9.9D-14, -3.9D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.562448 3 Br s 212 -0.562448 6 Br s + 78 0.515437 3 Br px 222 0.515437 6 Br px + 79 -0.495821 3 Br py 223 -0.495821 6 Br py + 75 -0.467954 3 Br px 219 -0.467954 6 Br px + 76 0.450206 3 Br py 220 0.450206 6 Br py + + Vector 261 Occ=0.000000D+00 E= 1.788755D+00 Symmetry=eg + MO Center= 3.5D-13, -1.4D-13, 1.6D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.929125 1 C px 43 -2.929125 2 C px + 116 -1.020970 4 Br s 308 -1.020970 8 Br s + 68 1.012501 3 Br s 212 1.012501 6 Br s + 13 -0.762256 1 C py 44 0.762256 2 C py + 126 0.596809 4 Br px 318 -0.596809 8 Br px + + Vector 262 Occ=0.000000D+00 E= 1.788755D+00 Symmetry=eg + MO Center= 1.6D-13, 2.0D-13, 2.5D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.929125 1 C py 44 -2.929125 2 C py + 164 1.174025 5 Br s 260 1.174025 7 Br s + 12 0.762256 1 C px 43 -0.762256 2 C px + 175 0.728245 5 Br py 271 -0.728245 7 Br py + 68 -0.594346 3 Br s 212 -0.594346 6 Br s + + Vector 263 Occ=0.000000D+00 E= 1.836063D+00 Symmetry=a1g + MO Center= 8.7D-14, 4.5D-14, -1.9D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.493461 1 C pz 45 -1.493461 2 C pz + 5 0.785686 1 C s 36 0.785686 2 C s + 3 -0.647248 1 C s 34 -0.647248 2 C s + 126 0.649033 4 Br px 175 -0.649033 5 Br py + 271 0.649033 7 Br py 318 -0.649033 8 Br px + + Vector 264 Occ=0.000000D+00 E= 1.854475D+00 Symmetry=a1u + MO Center= 9.3D-13, -9.1D-13, -1.5D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.680490 3 Br d 2 247 -0.680490 6 Br d 2 + 98 -0.592668 3 Br d 2 242 0.592668 6 Br d 2 + 147 0.589321 4 Br d -2 195 -0.589321 5 Br d -2 + 291 0.589321 7 Br d -2 339 -0.589321 8 Br d -2 + 142 -0.513266 4 Br d -2 190 0.513266 5 Br d -2 + + Vector 265 Occ=0.000000D+00 E= 1.856545D+00 Symmetry=eg + MO Center= -1.6D-12, -9.4D-13, 4.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.262497 1 C py 44 -4.262497 2 C py + 12 2.201347 1 C px 43 -2.201347 2 C px + 164 1.918440 5 Br s 260 1.918440 7 Br s + 116 -1.321889 4 Br s 308 -1.321889 8 Br s + 175 0.772475 5 Br py 271 -0.772475 7 Br py + + Vector 266 Occ=0.000000D+00 E= 1.856545D+00 Symmetry=eg + MO Center= -1.2D-13, 6.2D-13, 1.5D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.262497 1 C px 43 -4.262497 2 C px + 13 -2.201347 1 C py 44 2.201347 2 C py + 68 1.870805 3 Br s 212 1.870805 6 Br s + 116 -1.452030 4 Br s 308 -1.452030 8 Br s + 174 -0.703718 5 Br px 270 0.703718 7 Br px + + Vector 267 Occ=0.000000D+00 E= 1.859341D+00 Symmetry=a2g + MO Center= 3.0D-13, 6.1D-14, 1.5D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.720826 3 Br d 2 247 0.720826 6 Br d 2 + 147 0.624253 4 Br d -2 195 -0.624253 5 Br d -2 + 291 -0.624253 7 Br d -2 339 0.624253 8 Br d -2 + 98 -0.615269 3 Br d 2 242 -0.615269 6 Br d 2 + 142 -0.532839 4 Br d -2 190 0.532839 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.872087D+00 Symmetry=eu + MO Center= 1.8D-13, 1.6D-13, 1.5D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 197 0.500933 5 Br d 0 293 -0.500933 7 Br d 0 + 164 -0.485010 5 Br s 260 0.485010 7 Br s + 149 -0.471053 4 Br d 0 341 0.471053 8 Br d 0 + 116 0.456080 4 Br s 308 -0.456080 8 Br s + 192 -0.417352 5 Br d 0 288 0.417352 7 Br d 0 + + Vector 269 Occ=0.000000D+00 E= 1.872087D+00 Symmetry=eu + MO Center= 4.2D-13, 3.4D-13, 2.4D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 -0.561176 3 Br d 0 245 0.561176 6 Br d 0 + 68 0.543339 3 Br s 212 -0.543339 6 Br s + 96 0.467544 3 Br d 0 240 -0.467544 6 Br d 0 + 80 -0.443978 3 Br pz 224 -0.443978 6 Br pz + 99 -0.429177 3 Br d -2 243 0.429177 6 Br d -2 + + Vector 270 Occ=0.000000D+00 E= 1.933543D+00 Symmetry=a2u + MO Center= -4.5D-13, 2.5D-13, -2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.838726 1 C s 36 -9.838726 2 C s + 11 -1.622496 1 C pz 42 -1.622496 2 C pz + 4 -1.511457 1 C s 35 1.511457 2 C s + 68 -1.317086 3 Br s 116 -1.317086 4 Br s + 164 -1.317086 5 Br s 212 1.317086 6 Br s + + Vector 271 Occ=0.000000D+00 E= 1.964376D+00 Symmetry=eu + MO Center= 1.9D-13, 2.0D-12, 5.5D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.573945 1 C px 43 1.573945 2 C px + 116 -1.575821 4 Br s 308 1.575821 8 Br s + 164 1.349275 5 Br s 260 -1.349275 7 Br s + 13 1.201615 1 C py 44 1.201615 2 C py + 128 0.878730 4 Br pz 320 0.878730 8 Br pz + + Vector 272 Occ=0.000000D+00 E= 1.964376D+00 Symmetry=eu + MO Center= -1.7D-12, -6.7D-13, -1.2D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 -1.688805 3 Br s 212 1.688805 6 Br s + 13 1.573945 1 C py 44 1.573945 2 C py + 12 -1.201615 1 C px 43 -1.201615 2 C px + 164 1.040597 5 Br s 260 -1.040597 7 Br s + 80 0.941734 3 Br pz 224 0.941734 6 Br pz + + Vector 273 Occ=0.000000D+00 E= 1.967179D+00 Symmetry=eg + MO Center= 1.1D-13, 8.5D-13, 3.4D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.389968 1 C px 43 -1.389968 2 C px + 126 -0.686097 4 Br px 318 0.686097 8 Br px + 23 0.677290 1 C d 1 54 0.677290 2 C d 1 + 123 0.573485 4 Br px 315 -0.573485 8 Br px + 78 -0.569361 3 Br px 222 0.569361 6 Br px + + Vector 274 Occ=0.000000D+00 E= 1.967179D+00 Symmetry=eg + MO Center= 2.3D-12, -1.6D-12, 1.5D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.389968 1 C py 44 -1.389968 2 C py + 175 -0.687173 5 Br py 271 0.687173 7 Br py + 21 -0.677290 1 C d -1 52 -0.677290 2 C d -1 + 172 0.574466 5 Br py 268 -0.574466 7 Br py + 79 -0.567209 3 Br py 223 0.567209 6 Br py + + Vector 275 Occ=0.000000D+00 E= 1.974966D+00 Symmetry=a1g + MO Center= 1.4D-13, 5.1D-14, 4.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.355956 1 C s 35 3.355956 2 C s + 5 -2.252531 1 C s 36 -2.252531 2 C s + 3 -1.101164 1 C s 34 -1.101164 2 C s + 11 -0.528250 1 C pz 42 0.528250 2 C pz + 68 0.488666 3 Br s 116 0.488666 4 Br s + + Vector 276 Occ=0.000000D+00 E= 1.992472D+00 Symmetry=a2u + MO Center= 1.1D-12, 4.7D-13, 3.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 21.047313 1 C s 36 -21.047313 2 C s + 14 -7.619048 1 C pz 45 -7.619048 2 C pz + 4 -4.498039 1 C s 35 4.498039 2 C s + 68 -1.424104 3 Br s 116 -1.424104 4 Br s + 164 -1.424104 5 Br s 212 1.424104 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.176793D+00 Symmetry=eg + MO Center= 4.0D-13, 1.2D-13, 3.2D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.186321 1 C px 43 -5.186321 2 C px + 116 -2.394972 4 Br s 308 -2.394972 8 Br s + 13 1.409368 1 C py 44 -1.409368 2 C py + 164 1.204829 5 Br s 260 1.204829 7 Br s + 68 1.190143 3 Br s 212 1.190143 6 Br s + + Vector 278 Occ=0.000000D+00 E= 2.176793D+00 Symmetry=eg + MO Center= -3.5D-12, -4.3D-13, -5.4D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.186321 1 C py 44 -5.186321 2 C py + 68 -2.078346 3 Br s 164 2.069867 5 Br s + 212 -2.078346 6 Br s 260 2.069867 7 Br s + 12 -1.409368 1 C px 43 1.409368 2 C px + 21 1.067225 1 C d -1 52 1.067225 2 C d -1 + + Vector 279 Occ=0.000000D+00 E= 2.185407D+00 Symmetry=eu + MO Center= 6.4D-13, 1.6D-12, 1.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.733872 1 C py 44 2.733872 2 C py + 12 2.460785 1 C px 43 2.460785 2 C px + 164 2.183236 5 Br s 260 -2.183236 7 Br s + 116 -2.054610 4 Br s 308 2.054610 8 Br s + 176 -0.987896 5 Br pz 272 -0.987896 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.185407D+00 Symmetry=eu + MO Center= 2.6D-12, -4.7D-13, 4.3D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.733872 1 C px 43 2.733872 2 C px + 13 -2.460785 1 C py 44 -2.460785 2 C py + 68 2.446722 3 Br s 212 -2.446722 6 Br s + 116 -1.334754 4 Br s 308 1.334754 8 Br s + 80 -1.107121 3 Br pz 164 -1.111967 5 Br s + + Vector 281 Occ=0.000000D+00 E= 2.256565D+00 Symmetry=a1g + MO Center= 6.8D-13, -4.8D-13, 1.3D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.757575 1 C s 35 4.757575 2 C s + 5 -3.450655 1 C s 36 -3.450655 2 C s + 14 3.171198 1 C pz 45 -3.171198 2 C pz + 3 -1.250351 1 C s 34 -1.250351 2 C s + 80 -1.128362 3 Br pz 128 -1.128362 4 Br pz + + Vector 282 Occ=0.000000D+00 E= 2.261777D+00 Symmetry=a2u + MO Center= -8.5D-14, 4.2D-14, -4.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.545653 1 C s 35 -6.545653 2 C s + 3 -2.377934 1 C s 34 2.377934 2 C s + 68 -1.492825 3 Br s 116 -1.492825 4 Br s + 164 -1.492825 5 Br s 212 1.492825 6 Br s + 260 1.492825 7 Br s 308 1.492825 8 Br s + + Vector 283 Occ=0.000000D+00 E= 2.487034D+00 Symmetry=a1g + MO Center= -8.7D-13, -2.0D-13, 7.9D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.316774 1 C s 36 2.316774 2 C s + 4 2.129012 1 C s 35 2.129012 2 C s + 68 -1.988803 3 Br s 116 -1.988803 4 Br s + 164 -1.988803 5 Br s 212 -1.988803 6 Br s + 260 -1.988803 7 Br s 308 -1.988803 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.554185D+00 Symmetry=eg + MO Center= -1.5D-13, -1.4D-13, -4.2D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.101029 1 C px 40 -2.101029 2 C px + 116 -1.936226 4 Br s 308 -1.936226 8 Br s + 126 1.369655 4 Br px 318 -1.369655 8 Br px + 12 1.129268 1 C px 43 -1.129268 2 C px + 68 1.035766 3 Br s 212 1.035766 6 Br s + + Vector 285 Occ=0.000000D+00 E= 2.554185D+00 Symmetry=eg + MO Center= 1.1D-13, -6.6D-14, -7.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.101029 1 C py 41 -2.101029 2 C py + 164 1.715880 5 Br s 260 1.715880 7 Br s + 68 -1.637761 3 Br s 212 -1.637761 6 Br s + 175 1.176296 5 Br py 271 -1.176296 7 Br py + 13 1.129268 1 C py 44 -1.129268 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.567263D+00 Symmetry=eu + MO Center= 6.7D-13, 4.4D-13, 2.4D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.683022 5 Br s 260 2.683022 7 Br s + 116 2.531562 4 Br s 308 -2.531562 8 Br s + 175 -1.757917 5 Br py 271 -1.757917 7 Br py + 126 -1.669359 4 Br px 318 -1.669359 8 Br px + 13 -1.469870 1 C py 44 -1.469870 2 C py + + Vector 287 Occ=0.000000D+00 E= 2.567263D+00 Symmetry=eu + MO Center= 3.2D-13, -9.1D-14, 2.5D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.010641 3 Br s 212 -3.010641 6 Br s + 116 -1.636489 4 Br s 308 1.636489 8 Br s + 12 1.469870 1 C px 43 1.469870 2 C px + 79 -1.421561 3 Br py 223 -1.421561 6 Br py + 78 1.395560 3 Br px 222 1.395560 6 Br px + + Vector 288 Occ=0.000000D+00 E= 2.654371D+00 Symmetry=a2u + MO Center= -6.7D-14, 7.7D-15, -4.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.295704 1 C s 35 -10.295704 2 C s + 11 -7.585439 1 C pz 42 -7.585439 2 C pz + 5 -5.146122 1 C s 36 5.146122 2 C s + 22 3.092325 1 C d 0 53 -3.092325 2 C d 0 + 3 -2.308829 1 C s 34 2.308829 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.675206D+00 Symmetry=a1g + MO Center= 2.1D-14, -4.9D-15, 1.3D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.899352 1 C s 35 1.899352 2 C s + 14 1.796692 1 C pz 45 -1.796692 2 C pz + 5 -1.282661 1 C s 36 -1.282661 2 C s + 3 -0.608864 1 C s 34 -0.608864 2 C s + 17 0.559920 1 C d 0 48 0.559920 2 C d 0 + + Vector 290 Occ=0.000000D+00 E= 2.921609D+00 Symmetry=eu + MO Center= 2.6D-14, -4.1D-13, -5.1D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.529715 3 Br s 212 -2.529715 6 Br s + 116 -1.375169 4 Br s 308 1.375169 8 Br s + 9 1.259669 1 C px 40 1.259669 2 C px + 79 -1.163038 3 Br py 223 -1.163038 6 Br py + 78 1.155641 3 Br px 164 -1.154546 5 Br s + + Vector 291 Occ=0.000000D+00 E= 2.921609D+00 Symmetry=eu + MO Center= -3.6D-13, 2.9D-14, -4.7D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.254486 5 Br s 260 2.254486 7 Br s + 116 2.127109 4 Br s 308 -2.127109 8 Br s + 175 -1.423655 5 Br py 271 -1.423655 7 Br py + 126 -1.346257 4 Br px 318 -1.346257 8 Br px + 10 -1.259669 1 C py 41 -1.259669 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.942238D+00 Symmetry=a1u + MO Center= 3.0D-14, -6.7D-15, -1.6D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.526584 1 C f -3 31 0.526584 1 C f 3 + 56 0.526584 2 C f -3 62 0.526584 2 C f 3 + 103 0.204614 3 Br d 2 247 -0.204614 6 Br d 2 + 147 0.177201 4 Br d -2 195 -0.177201 5 Br d -2 + 291 0.177201 7 Br d -2 339 -0.177201 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.016998D+00 Symmetry=eg + MO Center= 2.8D-13, 4.0D-13, 1.0D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.634701 1 C px 40 -1.634701 2 C px + 116 -1.320450 4 Br s 308 -1.320450 8 Br s + 126 1.036150 4 Br px 318 -1.036150 8 Br px + 68 0.927433 3 Br s 212 0.927433 6 Br s + 115 0.614348 4 Br s 307 0.614348 8 Br s + + Vector 294 Occ=0.000000D+00 E= 3.016998D+00 Symmetry=eg + MO Center= -1.4D-14, 1.1D-14, -7.2D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.634701 1 C py 41 -1.634701 2 C py + 164 1.297816 5 Br s 260 1.297816 7 Br s + 175 1.016283 5 Br py 271 -1.016283 7 Br py + 68 -0.989271 3 Br s 212 -0.989271 6 Br s + 78 -0.631676 3 Br px 222 0.631676 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.105198D+00 Symmetry=a2g + MO Center= -1.6D-15, 8.3D-15, 1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.543015 1 C f -3 31 0.543015 1 C f 3 + 56 -0.543015 2 C f -3 62 -0.543015 2 C f 3 + 103 0.232538 3 Br d 2 247 0.232538 6 Br d 2 + 147 0.201384 4 Br d -2 195 -0.201384 5 Br d -2 + 291 -0.201384 7 Br d -2 339 0.201384 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.149671D+00 Symmetry=a2u + MO Center= 1.3D-14, -1.0D-14, 3.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.550934 1 C s 35 -4.550934 2 C s + 5 3.942344 1 C s 36 -3.942344 2 C s + 11 -3.149378 1 C pz 42 -3.149378 2 C pz + 22 2.241198 1 C d 0 53 -2.241198 2 C d 0 + 14 -1.437878 1 C pz 45 -1.437878 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.268670D+00 Symmetry=eu + MO Center= -1.1D-14, 1.4D-14, -5.1D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750934 1 C py 44 0.750934 2 C py + 12 0.678861 1 C px 43 0.678861 2 C px + 30 -0.584576 1 C f 2 61 -0.584576 2 C f 2 + 16 -0.417667 1 C d -1 47 0.417667 2 C d -1 + 18 0.377580 1 C d 1 49 -0.377580 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.268670D+00 Symmetry=eu + MO Center= -2.8D-15, 1.4D-14, -4.0D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.750934 1 C px 43 0.750934 2 C px + 13 -0.678861 1 C py 44 -0.678861 2 C py + 26 -0.584576 1 C f -2 57 -0.584576 2 C f -2 + 68 0.422980 3 Br s 212 -0.422980 6 Br s + 18 0.417667 1 C d 1 49 -0.417667 2 C d 1 + + Vector 299 Occ=0.000000D+00 E= 3.383741D+00 Symmetry=eg + MO Center= -3.0D-14, -4.1D-14, -3.2D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.487524 1 C d 1 54 1.487524 2 C d 1 + 12 -1.189116 1 C px 43 1.189116 2 C px + 9 0.769122 1 C px 40 -0.769122 2 C px + 18 -0.763029 1 C d 1 49 -0.763029 2 C d 1 + 20 0.482119 1 C d -2 51 0.482119 2 C d -2 + + Vector 300 Occ=0.000000D+00 E= 3.383741D+00 Symmetry=eg + MO Center= 2.1D-14, 5.4D-14, -2.1D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.487524 1 C d -1 52 1.487524 2 C d -1 + 13 1.189116 1 C py 44 -1.189116 2 C py + 10 -0.769122 1 C py 41 0.769122 2 C py + 16 -0.763029 1 C d -1 47 -0.763029 2 C d -1 + 164 0.501592 5 Br s 260 0.501592 7 Br s + + Vector 301 Occ=0.000000D+00 E= 3.391090D+00 Symmetry=eu + MO Center= -4.1D-14, 2.7D-14, 2.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.960788 1 C d -2 51 -0.960788 2 C d -2 + 15 -0.692730 1 C d -2 46 0.692730 2 C d -2 + 23 0.382463 1 C d 1 54 -0.382463 2 C d 1 + 26 -0.377551 1 C f -2 57 -0.377551 2 C f -2 + 21 0.345707 1 C d -1 52 -0.345707 2 C d -1 + + Vector 302 Occ=0.000000D+00 E= 3.391090D+00 Symmetry=eu + MO Center= 1.5D-14, -3.3D-14, 2.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.960788 1 C d 2 55 -0.960788 2 C d 2 + 19 -0.692730 1 C d 2 50 0.692730 2 C d 2 + 21 -0.382463 1 C d -1 52 0.382463 2 C d -1 + 30 -0.377551 1 C f 2 61 -0.377551 2 C f 2 + 23 0.345707 1 C d 1 54 -0.345707 2 C d 1 + + Vector 303 Occ=0.000000D+00 E= 3.442130D+00 Symmetry=a2u + MO Center= 1.9D-13, 6.9D-14, 5.3D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.939071 1 C pz 42 3.939071 2 C pz + 5 3.455251 1 C s 36 -3.455251 2 C s + 22 -1.952517 1 C d 0 53 1.952517 2 C d 0 + 68 -1.704162 3 Br s 116 -1.704162 4 Br s + 164 -1.704162 5 Br s 212 1.704162 6 Br s + + Vector 304 Occ=0.000000D+00 E= 3.446441D+00 Symmetry=eg + MO Center= 1.3D-14, 7.1D-14, -3.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.035669 3 Br s 212 2.035669 6 Br s + 10 -1.502082 1 C py 41 1.502082 2 C py + 20 1.351234 1 C d -2 51 1.351234 2 C d -2 + 164 -1.258805 5 Br s 260 -1.258805 7 Br s + 9 1.140831 1 C px 40 -1.140831 2 C px + + Vector 305 Occ=0.000000D+00 E= 3.446441D+00 Symmetry=eg + MO Center= 1.4D-13, 6.5D-14, -8.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.902066 4 Br s 308 1.902066 8 Br s + 164 -1.623817 5 Br s 260 -1.623817 7 Br s + 9 -1.502082 1 C px 40 1.502082 2 C px + 24 -1.351234 1 C d 2 55 -1.351234 2 C d 2 + 126 -1.345636 4 Br px 318 1.345636 8 Br px + + Vector 306 Occ=0.000000D+00 E= 3.562900D+00 Symmetry=a1g + MO Center= 1.5D-13, 3.8D-15, 8.6D-16, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.012787 1 C s 35 2.012787 2 C s + 5 1.615264 1 C s 36 1.615264 2 C s + 68 -1.415192 3 Br s 116 -1.415192 4 Br s + 164 -1.415192 5 Br s 212 -1.415192 6 Br s + 260 -1.415192 7 Br s 308 -1.415192 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.713973D+00 Symmetry=eu + MO Center= 1.0D-14, 1.3D-15, 1.7D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.959420 3 Br s 212 -1.959420 6 Br s + 20 1.430722 1 C d -2 51 -1.430722 2 C d -2 + 116 -1.065746 4 Br s 308 1.065746 8 Br s + 9 0.974806 1 C px 40 0.974806 2 C px + 164 -0.893675 5 Br s 260 0.893675 7 Br s + + Vector 308 Occ=0.000000D+00 E= 3.713973D+00 Symmetry=eu + MO Center= 3.3D-14, 1.2D-14, 1.3D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.746580 5 Br s 260 1.746580 7 Br s + 116 1.647235 4 Br s 308 -1.647235 8 Br s + 24 -1.430722 1 C d 2 55 1.430722 2 C d 2 + 175 -1.078300 5 Br py 271 -1.078300 7 Br py + 126 -1.016399 4 Br px 318 -1.016399 8 Br px + + Vector 309 Occ=0.000000D+00 E= 3.832234D+00 Symmetry=a1g + MO Center= -8.5D-14, 1.8D-14, 8.3D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067009 1 C d 0 53 1.067009 2 C d 0 + 17 -0.692216 1 C d 0 48 -0.692216 2 C d 0 + 3 -0.608679 1 C s 34 -0.608679 2 C s + 28 -0.524228 1 C f 0 59 0.524228 2 C f 0 + 8 0.494170 1 C pz 39 -0.494170 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.891805D+00 Symmetry=eg + MO Center= -6.3D-14, 1.5D-14, 8.8D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -1.194872 1 C d 1 54 -1.194872 2 C d 1 + 68 1.175814 3 Br s 212 1.175814 6 Br s + 12 1.161196 1 C px 43 -1.161196 2 C px + 21 -1.134143 1 C d -1 52 -1.134143 2 C d -1 + 13 -1.102178 1 C py 44 1.102178 2 C py + + Vector 311 Occ=0.000000D+00 E= 3.891805D+00 Symmetry=eg + MO Center= -1.2D-13, -2.5D-14, -1.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.194872 1 C d -1 52 1.194872 2 C d -1 + 13 1.161196 1 C py 44 -1.161196 2 C py + 23 -1.134143 1 C d 1 54 -1.134143 2 C d 1 + 12 1.102178 1 C px 43 -1.102178 2 C px + 164 1.033614 5 Br s 260 1.033614 7 Br s + + Vector 312 Occ=0.000000D+00 E= 3.984339D+00 Symmetry=eg + MO Center= -1.5D-12, -2.6D-13, -1.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.144253 5 Br d 1 284 1.144253 7 Br d 1 + 193 -1.111482 5 Br d 1 289 -1.111482 7 Br d 1 + 138 1.010969 4 Br d -1 330 1.010969 8 Br d -1 + 143 -0.982039 4 Br d -1 335 -0.982039 8 Br d -1 + 91 0.500728 3 Br d 0 235 0.500728 6 Br d 0 + + Vector 313 Occ=0.000000D+00 E= 3.984339D+00 Symmetry=eg + MO Center= -1.7D-12, 5.6D-13, -7.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 -0.904774 3 Br d 1 236 -0.904774 6 Br d 1 + 97 0.878864 3 Br d 1 241 0.878864 6 Br d 1 + 90 0.855672 3 Br d -1 234 0.855672 6 Br d -1 + 95 -0.831107 3 Br d -1 239 -0.831107 6 Br d -1 + 138 0.671738 4 Br d -1 330 0.671738 8 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.025264D+00 Symmetry=a1u + MO Center= 1.4D-12, -1.6D-13, -2.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.968400 4 Br d -1 188 -0.968400 5 Br d 1 + 284 0.968400 7 Br d 1 330 -0.968400 8 Br d -1 + 143 -0.959730 4 Br d -1 193 0.959730 5 Br d 1 + 289 -0.959730 7 Br d 1 335 0.959730 8 Br d -1 + 90 -0.708918 3 Br d -1 92 0.708918 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.036818D+00 Symmetry=eu + MO Center= -9.3D-12, -4.6D-12, -6.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.903841 5 Br d 0 288 -0.903841 7 Br d 0 + 187 -0.890597 5 Br d 0 283 0.890597 7 Br d 0 + 144 -0.853099 4 Br d 0 336 0.853099 8 Br d 0 + 139 0.840598 4 Br d 0 331 -0.840598 8 Br d 0 + 194 -0.702555 5 Br d 2 290 0.702555 7 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.036818D+00 Symmetry=eu + MO Center= -3.8D-12, 7.0D-13, -3.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.014370 3 Br d 0 240 1.014370 6 Br d 0 + 91 0.999506 3 Br d 0 235 -0.999506 6 Br d 0 + 89 -0.895998 3 Br d -2 94 0.896951 3 Br d -2 + 233 0.895998 6 Br d -2 238 -0.896951 6 Br d -2 + 144 0.551129 4 Br d 0 336 -0.551129 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.046338D+00 Symmetry=a1g + MO Center= 9.3D-12, 3.1D-12, -2.1D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.832149 3 Br d 0 139 0.832149 4 Br d 0 + 187 0.832149 5 Br d 0 235 0.832149 6 Br d 0 + 283 0.832149 7 Br d 0 331 0.832149 8 Br d 0 + 96 -0.817862 3 Br d 0 144 -0.817862 4 Br d 0 + 192 -0.817862 5 Br d 0 240 -0.817862 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.052723D+00 Symmetry=eg + MO Center= -2.2D-12, 5.3D-12, 5.3D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.855993 3 Br d -2 233 0.855993 6 Br d -2 + 94 -0.845873 3 Br d -2 238 -0.845873 6 Br d -2 + 12 0.706005 1 C px 43 -0.706005 2 C px + 141 0.641562 4 Br d 2 333 0.641562 8 Br d 2 + 145 -0.634546 4 Br d 1 146 -0.636318 4 Br d 2 + + Vector 319 Occ=0.000000D+00 E= 4.052723D+00 Symmetry=eg + MO Center= 1.3D-12, -5.6D-12, 4.0D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.782019 5 Br d 2 285 0.782019 7 Br d 2 + 194 -0.772209 5 Br d 2 290 -0.772209 7 Br d 2 + 13 0.706005 1 C py 44 -0.706005 2 C py + 191 0.660732 5 Br d -1 287 0.660732 7 Br d -1 + 186 -0.654027 5 Br d -1 282 -0.654027 7 Br d -1 + + Vector 320 Occ=0.000000D+00 E= 4.067688D+00 Symmetry=a2u + MO Center= 5.1D-12, 1.0D-12, 2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.816955 1 C s 36 -8.816955 2 C s + 14 -3.420004 1 C pz 45 -3.420004 2 C pz + 96 -0.820993 3 Br d 0 144 -0.820993 4 Br d 0 + 192 -0.820993 5 Br d 0 240 0.820993 6 Br d 0 + 288 0.820993 7 Br d 0 336 0.820993 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.079097D+00 Symmetry=a2g + MO Center= -1.2D-11, 1.0D-12, 2.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.865414 4 Br d -1 193 0.865414 5 Br d 1 + 289 0.865414 7 Br d 1 335 -0.865414 8 Br d -1 + 138 0.829808 4 Br d -1 188 -0.829808 5 Br d 1 + 284 -0.829808 7 Br d 1 330 0.829808 8 Br d -1 + 98 0.696261 3 Br d 2 242 0.696261 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.087276D+00 Symmetry=eu + MO Center= 6.0D-12, 4.6D-12, 1.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.247110 5 Br d 1 289 1.247110 7 Br d 1 + 188 1.204835 5 Br d 1 284 -1.204835 7 Br d 1 + 143 -1.184117 4 Br d -1 335 1.184117 8 Br d -1 + 138 1.145021 4 Br d -1 330 -1.145021 8 Br d -1 + 198 0.467720 5 Br d 1 294 -0.467720 7 Br d 1 + + Vector 323 Occ=0.000000D+00 E= 4.087276D+00 Symmetry=eu + MO Center= 7.2D-12, -5.8D-12, 5.8D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.008795 3 Br d 1 241 -1.008795 6 Br d 1 + 95 -0.990702 3 Br d -1 239 0.990702 6 Br d -1 + 92 -0.972405 3 Br d 1 236 0.972405 6 Br d 1 + 90 0.952385 3 Br d -1 234 -0.952385 6 Br d -1 + 143 -0.687036 4 Br d -1 335 0.687036 8 Br d -1 + + Vector 324 Occ=0.000000D+00 E= 4.167480D+00 Symmetry=a1u + MO Center= -2.2D-12, -2.3D-13, -9.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.156991 3 Br d 2 242 1.156991 6 Br d 2 + 93 1.059994 3 Br d 2 237 -1.059994 6 Br d 2 + 142 -1.001984 4 Br d -2 190 1.001984 5 Br d -2 + 286 -1.001984 7 Br d -2 334 1.001984 8 Br d -2 + 137 0.917982 4 Br d -2 185 -0.917982 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.215314D+00 Symmetry=eg + MO Center= -4.0D-12, 8.3D-12, -1.3D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -1.088668 5 Br d -2 286 -1.088668 7 Br d -2 + 185 1.003747 5 Br d -2 281 1.003747 7 Br d -2 + 12 -0.801406 1 C px 43 0.801406 2 C px + 96 0.732987 3 Br d 0 240 0.732987 6 Br d 0 + 142 -0.703708 4 Br d -2 334 -0.703708 8 Br d -2 + + Vector 326 Occ=0.000000D+00 E= 4.215314D+00 Symmetry=eg + MO Center= -4.5D-14, -7.6D-12, -1.1D-10, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.225377 3 Br d 2 242 -1.225377 6 Br d 2 + 93 1.125031 3 Br d 2 237 1.125031 6 Br d 2 + 142 0.872709 4 Br d -2 334 0.872709 8 Br d -2 + 13 -0.801406 1 C py 44 0.801406 2 C py + 137 -0.787040 4 Br d -2 329 -0.787040 8 Br d -2 + + Vector 327 Occ=0.000000D+00 E= 4.216086D+00 Symmetry=eu + MO Center= 4.4D-12, -6.4D-12, 1.5D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.797249 5 Br d -2 286 -0.797249 7 Br d -2 + 12 0.767142 1 C px 43 0.767142 2 C px + 96 -0.744434 3 Br d 0 142 0.742114 4 Br d -2 + 185 -0.741908 5 Br d -2 240 0.744434 6 Br d 0 + 281 0.741908 7 Br d -2 334 -0.742114 8 Br d -2 + + Vector 328 Occ=0.000000D+00 E= 4.216086D+00 Symmetry=eu + MO Center= -3.6D-12, 5.0D-12, 9.0D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.086929 3 Br d 2 242 1.086929 6 Br d 2 + 93 0.996585 3 Br d 2 237 -0.996585 6 Br d 2 + 191 -0.839569 5 Br d -1 287 0.839569 7 Br d -1 + 186 0.811880 5 Br d -1 282 -0.811880 7 Br d -1 + 145 0.797860 4 Br d 1 337 -0.797860 8 Br d 1 + + Vector 329 Occ=0.000000D+00 E= 4.253882D+00 Symmetry=a2g + MO Center= 3.5D-13, -2.7D-14, 1.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.009264 3 Br d 2 242 1.009264 6 Br d 2 + 93 -0.891823 3 Br d 2 237 -0.891823 6 Br d 2 + 142 0.874048 4 Br d -2 190 -0.874048 5 Br d -2 + 286 -0.874048 7 Br d -2 334 0.874048 8 Br d -2 + 137 -0.772342 4 Br d -2 185 0.772342 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.260237D+00 Symmetry=a1g + MO Center= 6.1D-13, -4.3D-14, -2.8D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.725044 1 C pz 45 -1.725044 2 C pz + 145 0.854801 4 Br d 1 191 0.854801 5 Br d -1 + 287 0.854801 7 Br d -1 337 0.854801 8 Br d 1 + 140 -0.750247 4 Br d 1 186 -0.750247 5 Br d -1 + 282 -0.750247 7 Br d -1 332 -0.750247 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.288693D+00 Symmetry=a2u + MO Center= -8.8D-12, -1.9D-12, 2.7D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.212302 1 C pz 45 3.212302 2 C pz + 5 -2.482624 1 C s 36 2.482624 2 C s + 145 1.111122 4 Br d 1 191 1.111122 5 Br d -1 + 287 -1.111122 7 Br d -1 337 -1.111122 8 Br d 1 + 140 -0.975669 4 Br d 1 186 -0.975669 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.294421D+00 Symmetry=eg + MO Center= 7.1D-12, -3.6D-12, -4.6D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.294042 1 C px 43 -1.294042 2 C px + 96 1.060618 3 Br d 0 240 1.060618 6 Br d 0 + 91 -0.942752 3 Br d 0 235 -0.942752 6 Br d 0 + 190 0.853704 5 Br d -2 286 0.853704 7 Br d -2 + 185 -0.797809 5 Br d -2 281 -0.797809 7 Br d -2 + + Vector 333 Occ=0.000000D+00 E= 4.294421D+00 Symmetry=eg + MO Center= 4.1D-12, 5.8D-12, -4.0D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.294042 1 C py 44 -1.294042 2 C py + 192 1.057226 5 Br d 0 288 1.057226 7 Br d 0 + 98 0.954194 3 Br d 2 242 0.954194 6 Br d 2 + 187 -0.939738 5 Br d 0 283 -0.939738 7 Br d 0 + 93 -0.895191 3 Br d 2 237 -0.895191 6 Br d 2 + + Vector 334 Occ=0.000000D+00 E= 4.310323D+00 Symmetry=eu + MO Center= 1.1D-12, 7.0D-13, 4.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -0.895667 5 Br d -2 286 0.895667 7 Br d -2 + 142 -0.869290 4 Br d -2 334 0.869290 8 Br d -2 + 96 -0.864110 3 Br d 0 240 0.864110 6 Br d 0 + 185 0.830043 5 Br d -2 281 -0.830043 7 Br d -2 + 91 0.820288 3 Br d 0 235 -0.820288 6 Br d 0 + + Vector 335 Occ=0.000000D+00 E= 4.310323D+00 Symmetry=eu + MO Center= 1.4D-12, -1.6D-13, 4.2D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.033131 3 Br d 2 242 1.033131 6 Br d 2 + 93 0.946162 3 Br d 2 237 -0.946162 6 Br d 2 + 192 -0.770178 5 Br d 0 288 0.770178 7 Br d 0 + 187 0.731120 5 Br d 0 283 -0.731120 7 Br d 0 + 144 0.726504 4 Br d 0 336 -0.726504 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.555109D+00 Symmetry=a2u + MO Center= -2.2D-12, -3.6D-13, -1.5D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.388163 1 C s 35 -2.388163 2 C s + 11 1.488003 1 C pz 42 1.488003 2 C pz + 3 -1.350353 1 C s 34 1.350353 2 C s + 5 -1.128771 1 C s 36 1.128771 2 C s + 68 -1.051701 3 Br s 116 -1.051701 4 Br s + + Vector 337 Occ=0.000000D+00 E= 4.609182D+00 Symmetry=eg + MO Center= 3.3D-14, -3.6D-12, -5.8D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.267911 3 Br s 212 2.267911 6 Br s + 116 -1.991994 4 Br s 308 -1.991994 8 Br s + 12 1.921374 1 C px 43 -1.921374 2 C px + 9 1.601854 1 C px 40 -1.601854 2 C px + 94 -1.448749 3 Br d -2 238 -1.448749 6 Br d -2 + + Vector 338 Occ=0.000000D+00 E= 4.609182D+00 Symmetry=eg + MO Center= 5.8D-13, 1.8D-12, -1.5D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.459457 5 Br s 260 2.459457 7 Br s + 13 1.921374 1 C py 44 -1.921374 2 C py + 175 1.736728 5 Br py 271 -1.736728 7 Br py + 10 1.601854 1 C py 41 -1.601854 2 C py + 116 -1.468679 4 Br s 308 -1.468679 8 Br s + + Vector 339 Occ=0.000000D+00 E= 4.651440D+00 Symmetry=eu + MO Center= 3.3D-13, 3.0D-12, 6.0D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.346610 3 Br s 212 -3.346610 6 Br s + 116 -3.210229 4 Br s 308 3.210229 8 Br s + 12 2.521699 1 C px 43 2.521699 2 C px + 126 1.895904 4 Br px 318 1.895904 8 Br px + 9 1.832129 1 C px 40 1.832129 2 C px + + Vector 340 Occ=0.000000D+00 E= 4.651440D+00 Symmetry=eu + MO Center= 1.0D-12, -2.3D-12, 1.2D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 3.785593 5 Br s 260 -3.785593 7 Br s + 13 2.521699 1 C py 44 2.521699 2 C py + 175 2.268081 5 Br py 271 2.268081 7 Br py + 116 -2.010906 4 Br s 308 2.010906 8 Br s + 10 1.832129 1 C py 41 1.832129 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.677172D+00 Symmetry=a2u + MO Center= 2.7D-14, 1.2D-13, -1.5D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.221512 1 C s 35 -14.221512 2 C s + 11 -9.946935 1 C pz 42 -9.946935 2 C pz + 22 4.141408 1 C d 0 53 -4.141408 2 C d 0 + 3 -3.348621 1 C s 34 3.348621 2 C s + 5 -2.089275 1 C s 36 2.089275 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.691750D+00 Symmetry=a1g + MO Center= 4.1D-13, 1.3D-12, 1.6D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.584030 1 C s 35 2.584030 2 C s + 5 2.455726 1 C s 36 2.455726 2 C s + 68 -2.071659 3 Br s 116 -2.071659 4 Br s + 164 -2.071659 5 Br s 212 -2.071659 6 Br s + 260 -2.071659 7 Br s 308 -2.071659 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.562612D+00 Symmetry=eg + MO Center= 1.4D-13, -1.5D-12, -5.2D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 2.802328 5 Br s 258 2.802328 7 Br s + 161 -1.896525 5 Br s 257 -1.896525 7 Br s + 163 -1.864089 5 Br s 259 -1.864089 7 Br s + 164 1.629845 5 Br s 260 1.629845 7 Br s + 66 -1.567542 3 Br s 210 -1.567542 6 Br s + + Vector 344 Occ=0.000000D+00 E= 7.562612D+00 Symmetry=eg + MO Center= 1.3D-15, 5.6D-17, 7.2D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -2.522946 4 Br s 306 -2.522946 8 Br s + 66 2.330829 3 Br s 210 2.330829 6 Br s + 113 1.707448 4 Br s 305 1.707448 8 Br s + 115 1.678246 4 Br s 307 1.678246 8 Br s + 65 -1.577429 3 Br s 209 -1.577429 6 Br s + + Vector 345 Occ=0.000000D+00 E= 7.589708D+00 Symmetry=a2u + MO Center= 3.1D-13, 1.6D-12, 1.6D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.753623 1 C s 36 -3.753623 2 C s + 66 -1.989984 3 Br s 114 -1.989984 4 Br s + 162 -1.989984 5 Br s 210 1.989984 6 Br s + 258 1.989984 7 Br s 306 1.989984 8 Br s + 4 -1.544092 1 C s 35 1.544092 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.657882D+00 Symmetry=a1g + MO Center= 2.0D-12, 3.4D-12, -1.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.636882 1 C s 36 2.636882 2 C s + 66 -2.029121 3 Br s 114 -2.029121 4 Br s + 162 -2.029121 5 Br s 210 -2.029121 6 Br s + 258 -2.029121 7 Br s 306 -2.029121 8 Br s + 68 -1.502502 3 Br s 116 -1.502502 4 Br s + + Vector 347 Occ=0.000000D+00 E= 7.683118D+00 Symmetry=eu + MO Center= 1.1D-13, -6.0D-13, 3.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.855889 3 Br s 210 -2.855889 6 Br s + 67 -1.990734 3 Br s 211 1.990734 6 Br s + 65 -1.911853 3 Br s 209 1.911853 6 Br s + 68 1.758791 3 Br s 212 -1.758791 6 Br s + 114 -1.552569 4 Br s 306 1.552569 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.683118D+00 Symmetry=eu + MO Center= -2.6D-12, -3.0D-12, 1.4D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.545225 5 Br s 258 2.545225 7 Br s + 114 2.401320 4 Br s 306 -2.401320 8 Br s + 163 1.774181 5 Br s 259 -1.774181 7 Br s + 161 1.703881 5 Br s 257 -1.703881 7 Br s + 115 -1.673871 4 Br s 307 1.673871 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.201574D+01 Symmetry=a1g + MO Center= 9.0D-17, 5.7D-17, 1.7D-15, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.230825 1 C s 35 2.230825 2 C s + 3 -1.554071 1 C s 34 -1.554071 2 C s + 2 1.247060 1 C s 33 1.247060 2 C s + 1 -0.984497 1 C s 32 -0.984497 2 C s + 5 -0.569462 1 C s 36 -0.569462 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.211030D+01 Symmetry=a2u + MO Center= 4.8D-17, -2.1D-16, 1.7D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.186165 1 C s 36 3.186165 2 C s + 4 3.033546 1 C s 35 -3.033546 2 C s + 3 -1.706253 1 C s 34 1.706253 2 C s + 2 1.251809 1 C s 33 -1.251809 2 C s + 1 -0.985931 1 C s 32 0.985931 2 C s - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 15.0 15.0 - a1u 5.0 5.0 - a2g 5.0 5.0 - a2u 14.0 14.0 - eg 36.0 36.0 - eu 36.0 36.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eu - MO Center= -1.9D-16, -1.1D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498306 3 Br s 340 -0.498306 6 Br s - 190 -0.333328 4 Br s 490 0.333328 8 Br s - 265 -0.164979 5 Br s 415 0.164979 7 Br s - 117 0.087586 3 Br s 342 -0.087586 6 Br s - 192 -0.058588 4 Br s 492 0.058588 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eu - MO Center= 1.1D-16, -2.4D-16, -3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.480144 5 Br s 415 -0.480144 7 Br s - 190 -0.382948 4 Br s 490 0.382948 8 Br s - 115 -0.097196 3 Br s 340 0.097196 6 Br s - 267 0.084394 5 Br s 417 -0.084394 7 Br s - 192 -0.067310 4 Br s 492 0.067310 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eg - MO Center= 1.1D-16, 0.0D+00, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.506460 5 Br s 415 0.506460 7 Br s - 190 -0.283911 4 Br s 490 -0.283911 8 Br s - 115 -0.222549 3 Br s 340 -0.222549 6 Br s - 267 0.089019 5 Br s 417 0.089019 7 Br s - 192 -0.049902 4 Br s 492 -0.049902 8 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eg - MO Center= -1.7D-16, -1.7D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.456321 3 Br s 340 0.456321 6 Br s - 190 -0.420893 4 Br s 490 -0.420893 8 Br s - 117 0.080206 3 Br s 342 0.080206 6 Br s - 192 -0.073979 4 Br s 492 -0.073979 8 Br s - 265 -0.035428 5 Br s 415 -0.035428 7 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=a2u - MO Center= 8.3D-17, -5.0D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=a1g - MO Center= 5.6D-17, 8.9D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=eg - MO Center= 0.0D+00, -2.8D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.325694 3 Br s 344 0.325694 6 Br s - 118 0.237039 3 Br s 343 0.237039 6 Br s - 269 -0.192589 5 Br s 419 -0.192589 7 Br s - 115 -0.159570 3 Br s 340 -0.159570 6 Br s - 268 -0.140165 5 Br s 418 -0.140165 7 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=eg - MO Center= -5.6D-17, -2.5D-16, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.299230 4 Br s 494 0.299230 8 Br s - 269 -0.264888 5 Br s 419 -0.264888 7 Br s - 193 0.217779 4 Br s 493 0.217779 8 Br s - 268 -0.192784 5 Br s 418 -0.192784 7 Br s - 190 -0.146605 4 Br s 490 -0.146605 8 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=eu - MO Center= -2.8D-16, 2.8D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321434 3 Br s 344 -0.321434 6 Br s - 118 0.233950 3 Br s 343 -0.233950 6 Br s - 194 -0.215001 4 Br s 494 0.215001 8 Br s - 115 -0.157488 3 Br s 340 0.157488 6 Br s - 193 -0.156485 4 Br s 493 0.156485 8 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=eu - MO Center= -3.3D-16, -3.9D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309711 5 Br s 419 -0.309711 7 Br s - 194 -0.247029 4 Br s 494 0.247029 8 Br s - 268 0.225418 5 Br s 418 -0.225418 7 Br s - 193 -0.179796 4 Br s 493 0.179796 8 Br s - 265 -0.151744 5 Br s 415 0.151744 7 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=a2u - MO Center= 1.8D-16, -3.9D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168539 3 Br s 193 0.168539 4 Br s - 268 0.168539 5 Br s 343 -0.168539 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279297D+01 Symmetry=a1g - MO Center= -3.7D-16, 3.3D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=a2u - MO Center= -6.9D-17, 4.4D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.365051 4 Br px 277 -0.365051 5 Br py - 427 -0.365051 7 Br py 501 0.365051 8 Br px - 126 -0.267236 3 Br px 127 0.267236 3 Br py - 351 -0.267236 6 Br px 352 0.267236 6 Br py - 128 0.152066 3 Br pz 203 0.152066 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=a1g - MO Center= -3.1D-16, -1.1D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.365051 4 Br px 277 -0.365051 5 Br py - 427 0.365051 7 Br py 501 -0.365051 8 Br px - 126 -0.267236 3 Br px 127 0.267236 3 Br py - 351 0.267236 6 Br px 352 -0.267236 6 Br py - 128 0.152066 3 Br pz 203 0.152066 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eg - MO Center= -1.1D-16, -1.7D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.508344 4 Br px 501 -0.508344 8 Br px - 126 0.243163 3 Br px 127 -0.243163 3 Br py - 351 -0.243163 6 Br px 352 0.243163 6 Br py - 203 0.211757 4 Br pz 503 -0.211757 8 Br pz - 277 0.176177 5 Br py 427 -0.176177 7 Br py - - Vector 16 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eg - MO Center= 3.3D-16, -1.1D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.485269 5 Br py 427 -0.485269 7 Br py - 126 -0.289312 3 Br px 127 0.289312 3 Br py - 351 0.289312 6 Br px 352 -0.289312 6 Br py - 278 -0.202145 5 Br pz 428 0.202145 7 Br pz - 128 0.164629 3 Br pz 353 -0.164629 6 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eu - MO Center= 0.0D+00, 5.1D-16, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.488243 5 Br py 427 0.488243 7 Br py - 201 0.389405 4 Br px 501 0.389405 8 Br px - 278 -0.203384 5 Br pz 428 -0.203384 7 Br pz - 203 0.162212 4 Br pz 503 0.162212 8 Br pz - 276 0.130824 5 Br px 426 0.130824 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eu - MO Center= 2.2D-16, -1.7D-16, 8.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.370938 3 Br px 127 -0.370938 3 Br py - 351 0.370938 6 Br px 352 -0.370938 6 Br py - 201 0.338951 4 Br px 501 0.338951 8 Br px - 128 -0.211076 3 Br pz 353 -0.211076 6 Br pz - 277 -0.167759 5 Br py 427 -0.167759 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=a1g - MO Center= -1.4D-17, 6.7D-16, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.377941 3 Br pz 203 0.377941 4 Br pz - 278 0.377941 5 Br pz 353 -0.377941 6 Br pz - 428 -0.377941 7 Br pz 503 -0.377941 8 Br pz - 201 -0.146889 4 Br px 277 0.146889 5 Br py - 427 -0.146889 7 Br py 501 0.146889 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=a2u - MO Center= 2.8D-17, 2.8D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.377941 3 Br pz 203 0.377941 4 Br pz - 278 0.377941 5 Br pz 353 0.377941 6 Br pz - 428 0.377941 7 Br pz 503 0.377941 8 Br pz - 201 -0.146889 4 Br px 277 0.146889 5 Br py - 427 0.146889 7 Br py 501 -0.146889 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=eg - MO Center= 5.6D-17, -1.7D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.533540 4 Br pz 503 -0.533540 8 Br pz - 128 -0.294331 3 Br pz 353 0.294331 6 Br pz - 278 -0.239210 5 Br pz 428 0.239210 7 Br pz - 201 -0.207365 4 Br px 501 0.207365 8 Br px - 277 -0.092969 5 Br py 427 0.092969 7 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=eg - MO Center= -5.0D-16, -3.3D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.477972 5 Br pz 428 0.477972 7 Br pz - 128 0.446147 3 Br pz 353 -0.446147 6 Br pz - 277 -0.185768 5 Br py 427 0.185768 7 Br py - 126 0.126935 3 Br px 127 -0.126939 3 Br py - 351 -0.126935 6 Br px 352 0.126939 6 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=eu - MO Center= 6.9D-16, -4.4D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.524602 3 Br pz 353 0.524602 6 Br pz - 203 -0.350919 4 Br pz 503 -0.350919 8 Br pz - 278 -0.173683 5 Br pz 428 -0.173683 7 Br pz - 126 0.149259 3 Br px 127 -0.149257 3 Br py - 351 0.149259 6 Br px 352 -0.149257 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.656271D+01 Symmetry=eu - MO Center= 1.7D-16, 5.1D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.505482 5 Br pz 428 0.505482 7 Br pz - 203 -0.403155 4 Br pz 503 -0.403155 8 Br pz - 277 0.196459 5 Br py 427 0.196459 7 Br py - 201 0.156688 4 Br px 501 0.156688 8 Br px - 128 -0.102327 3 Br pz 353 -0.102327 6 Br pz - - Vector 25 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= -3.9D-16, -2.8D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.530366 5 Br px 426 0.530366 7 Br px - 202 -0.411145 4 Br py 502 -0.411145 8 Br py - 277 -0.142111 5 Br py 427 -0.142111 7 Br py - 201 0.110165 4 Br px 501 0.110165 8 Br px - 126 0.087275 3 Br px 127 0.087278 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= -5.6D-17, 2.8D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.397930 3 Br px 127 0.397929 3 Br py - 351 0.397930 6 Br px 352 0.397929 6 Br py - 202 0.375039 4 Br py 502 0.375039 8 Br py - 276 0.168541 5 Br px 426 0.168541 7 Br px - 201 -0.100493 4 Br px 501 -0.100493 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= -1.1D-16, -5.6D-17, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.518859 4 Br py 502 -0.518859 8 Br py - 276 -0.433671 5 Br px 426 0.433671 7 Br px - 201 -0.139027 4 Br px 501 0.139027 8 Br px - 277 0.116201 5 Br py 427 -0.116201 7 Br py - 126 0.062363 3 Br px 127 0.062361 3 Br py - - Vector 28 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= -2.2D-16, -1.7D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.402586 3 Br px 127 0.402587 3 Br py - 351 -0.402586 6 Br px 352 -0.402587 6 Br py - 276 0.348747 5 Br px 426 -0.348747 7 Br px - 202 0.201196 4 Br py 502 -0.201196 8 Br py - 277 -0.093448 5 Br py 427 0.093448 7 Br py - - Vector 29 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a2g - MO Center= -8.3D-17, -3.3D-16, -3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a1u - MO Center= -2.5D-16, 4.4D-16, -3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049370D+01 Symmetry=a1g - MO Center= 5.1D-17, -4.9D-17, 5.2D-11, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390738 1 C s 58 0.390738 2 C s - 3 0.256625 1 C s 60 0.256625 2 C s - 4 0.130565 1 C s 61 0.130565 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049344D+01 Symmetry=a2u - MO Center= 2.0D-19, 3.1D-19, -5.2D-11, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390776 1 C s 58 -0.390776 2 C s - 3 0.256689 1 C s 60 -0.256689 2 C s - 4 0.130547 1 C s 61 -0.130547 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eg - MO Center= -1.4D-16, -5.0D-16, 2.5D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.395161 5 Br s 421 0.395161 7 Br s - 272 0.313144 5 Br s 422 0.313144 7 Br s - 269 -0.293852 5 Br s 419 -0.293852 7 Br s - 196 -0.218279 4 Br s 496 -0.218279 8 Br s - 121 -0.176882 3 Br s 346 -0.176882 6 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eg - MO Center= -1.8D-10, -2.7D-09, -4.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.354170 3 Br s 346 0.354170 6 Br s - 196 -0.330269 4 Br s 496 -0.330269 8 Br s - 122 0.280661 3 Br s 347 0.280661 6 Br s - 119 -0.263370 3 Br s 344 -0.263370 6 Br s - 197 -0.261721 4 Br s 497 -0.261721 8 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eu - MO Center= 5.0D-10, 1.2D-10, 2.0D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374562 5 Br s 421 -0.374562 7 Br s - 196 -0.298738 4 Br s 496 0.298738 8 Br s - 272 0.296450 5 Br s 422 -0.296450 7 Br s - 269 -0.278371 5 Br s 419 0.278371 7 Br s - 197 -0.236438 4 Br s 497 0.236438 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eu - MO Center= -3.5D-10, 2.7D-09, 4.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388730 3 Br s 346 -0.388730 6 Br s - 122 0.307663 3 Br s 347 -0.307663 6 Br s - 119 -0.288900 3 Br s 344 0.288900 6 Br s - 196 -0.260031 4 Br s 496 0.260031 8 Br s - 197 -0.205803 4 Br s 497 0.205803 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831216D+00 Symmetry=a2u - MO Center= 7.2D-11, -2.4D-11, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279883 3 Br s 196 0.279883 4 Br s - 271 0.279883 5 Br s 346 -0.279883 6 Br s - 421 -0.279883 7 Br s 496 -0.279883 8 Br s - 122 0.221896 3 Br s 197 0.221896 4 Br s - 272 0.221896 5 Br s 347 -0.221896 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831215D+00 Symmetry=a1g - MO Center= -4.3D-11, -6.4D-11, 1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279698 3 Br s 196 0.279698 4 Br s - 271 0.279698 5 Br s 346 0.279698 6 Br s - 421 0.279698 7 Br s 496 0.279698 8 Br s - 122 0.222178 3 Br s 197 0.222178 4 Br s - 272 0.222178 5 Br s 347 0.222178 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641644D+00 Symmetry=eg - MO Center= -2.2D-16, 1.1D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.311286 4 Br px 504 -0.311286 8 Br px - 280 0.255369 5 Br py 430 -0.255369 7 Br py - 201 -0.195917 4 Br px 501 0.195917 8 Br px - 207 0.190018 4 Br px 507 -0.190018 8 Br px - 277 -0.160723 5 Br py 427 0.160723 7 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641644D+00 Symmetry=eg - MO Center= 1.7D-16, 3.9D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239497 3 Br px 130 -0.239495 3 Br py - 354 -0.239497 6 Br px 355 0.239495 6 Br py - 280 -0.212003 5 Br py 430 0.212003 7 Br py - 126 -0.150734 3 Br px 127 0.150733 3 Br py - 351 0.150734 6 Br px 352 -0.150733 6 Br py - - Vector 41 Occ=2.000000D+00 E=-6.641643D+00 Symmetry=eu - MO Center= 5.1D-12, 7.6D-12, 6.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.313890 5 Br py 430 0.313890 7 Br py - 204 0.250347 4 Br px 504 0.250347 8 Br px - 277 -0.197556 5 Br py 427 -0.197556 7 Br py - 283 0.191610 5 Br py 433 0.191610 7 Br py - 201 -0.157563 4 Br px 501 -0.157563 8 Br px - - Vector 42 Occ=2.000000D+00 E=-6.641643D+00 Symmetry=eu - MO Center= -2.8D-16, -1.7D-16, -6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.238475 3 Br px 130 -0.238474 3 Br py - 354 0.238475 6 Br px 355 -0.238474 6 Br py - 204 0.217911 4 Br px 504 0.217911 8 Br px - 126 -0.150091 3 Br px 127 0.150091 3 Br py - 351 -0.150091 6 Br px 352 0.150091 6 Br py - - Vector 43 Occ=2.000000D+00 E=-6.641642D+00 Symmetry=a2u - MO Center= 1.5D-16, 5.6D-16, 2.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.234679 4 Br px 280 -0.234679 5 Br py - 430 -0.234679 7 Br py 504 0.234679 8 Br px - 129 -0.171797 3 Br px 130 0.171797 3 Br py - 354 -0.171797 6 Br px 355 0.171797 6 Br py - 201 -0.147708 4 Br px 277 0.147708 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641641D+00 Symmetry=a1g - MO Center= -5.1D-12, -7.6D-12, -2.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.234684 4 Br px 280 -0.234684 5 Br py - 430 0.234684 7 Br py 504 -0.234684 8 Br px - 129 -0.171801 3 Br px 130 0.171801 3 Br py - 354 0.171801 6 Br px 355 -0.171801 6 Br py - 201 -0.147709 4 Br px 277 0.147709 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628896D+00 Symmetry=eg - MO Center= -1.4D-10, -2.3D-10, 1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.340369 3 Br pz 356 -0.340369 6 Br pz - 128 -0.214066 3 Br pz 281 -0.214064 5 Br pz - 353 0.214066 6 Br pz 431 0.214064 7 Br pz - 134 0.207637 3 Br pz 359 -0.207637 6 Br pz - 278 0.134630 5 Br pz 428 -0.134630 7 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628896D+00 Symmetry=eg - MO Center= -5.6D-17, -2.5D-16, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 0.320102 4 Br pz 506 -0.320102 8 Br pz - 281 -0.269434 5 Br pz 431 0.269434 7 Br pz - 203 -0.201320 4 Br pz 503 0.201320 8 Br pz - 209 0.195273 4 Br pz 509 -0.195273 8 Br pz - 278 0.169454 5 Br pz 428 -0.169454 7 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628896D+00 Symmetry=eu - MO Center= 1.8D-10, 1.7D-10, -1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.325457 5 Br pz 431 0.325457 7 Br pz - 206 -0.259541 4 Br pz 506 -0.259541 8 Br pz - 278 -0.204688 5 Br pz 428 -0.204688 7 Br pz - 284 0.198540 5 Br pz 434 0.198540 7 Br pz - 203 0.163232 4 Br pz 503 0.163232 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628896D+00 Symmetry=eu - MO Center= -2.1D-11, 1.4D-11, 1.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.337748 3 Br pz 356 0.337748 6 Br pz - 206 -0.225959 4 Br pz 506 -0.225959 8 Br pz - 128 -0.212418 3 Br pz 353 -0.212418 6 Br pz - 134 0.206038 3 Br pz 359 0.206038 6 Br pz - 203 0.142112 4 Br pz 503 0.142112 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628895D+00 Symmetry=a2u - MO Center= -4.7D-11, 6.4D-11, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.243335 3 Br pz 206 0.243335 4 Br pz - 281 0.243335 5 Br pz 356 0.243335 6 Br pz - 431 0.243335 7 Br pz 506 0.243335 8 Br pz - 128 -0.153036 3 Br pz 203 -0.153036 4 Br pz - 278 -0.153036 5 Br pz 353 -0.153036 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628894D+00 Symmetry=a1g - MO Center= 2.1D-11, -1.4D-11, 1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.243327 3 Br pz 206 0.243327 4 Br pz - 281 0.243327 5 Br pz 356 -0.243327 6 Br pz - 431 -0.243327 7 Br pz 506 -0.243327 8 Br pz - 128 -0.153037 3 Br pz 203 -0.153037 4 Br pz - 278 -0.153037 5 Br pz 353 0.153037 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628741D+00 Symmetry=a2g - MO Center= -1.8D-10, 2.7D-12, 3.5D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253364 4 Br py 279 0.253364 5 Br px - 429 -0.253364 7 Br px 505 -0.253364 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628741D+00 Symmetry=a1u - MO Center= -7.9D-16, 3.3D-16, -3.5D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253357 4 Br py 279 0.253357 5 Br px - 429 0.253357 7 Br px 505 0.253357 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628740D+00 Symmetry=eu - MO Center= 1.2D-10, -8.9D-11, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.260084 3 Br px 130 0.260111 3 Br py - 354 0.260084 6 Br px 355 0.260111 6 Br py - 205 0.217783 4 Br py 505 0.217783 8 Br py - 126 -0.163572 3 Br px 127 -0.163589 3 Br py - 351 -0.163572 6 Br px 352 -0.163589 6 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628740D+00 Symmetry=eu - MO Center= 6.6D-11, 8.6D-11, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.330838 5 Br px 429 0.330838 7 Br px - 205 -0.284522 4 Br py 505 -0.284522 8 Br py - 276 -0.208071 5 Br px 426 -0.208071 7 Br px - 282 0.201824 5 Br px 432 0.201824 7 Br px - 202 0.178942 4 Br py 502 0.178942 8 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628740D+00 Symmetry=eg - MO Center= 5.6D-16, 3.5D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.348182 5 Br px 429 -0.348182 7 Br px - 205 -0.247430 4 Br py 505 0.247430 8 Br py - 276 -0.218981 5 Br px 426 0.218981 7 Br px - 282 0.212428 5 Br px 432 -0.212428 7 Br px - 202 0.155615 4 Br py 502 -0.155615 8 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628740D+00 Symmetry=eg - MO Center= 6.9D-16, 3.9D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.259146 4 Br py 505 -0.259146 8 Br py - 129 0.251766 3 Br px 130 0.251635 3 Br py - 354 -0.251766 6 Br px 355 -0.251635 6 Br py - 202 -0.162984 4 Br py 502 0.162984 8 Br py - 126 -0.158342 3 Br px 127 -0.158261 3 Br py - - Vector 57 Occ=2.000000D+00 E=-2.722887D+00 Symmetry=a1g - MO Center= -4.4D-11, -1.4D-11, -1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.260482 3 Br d -2 372 0.260482 6 Br d -2 - 226 -0.225584 4 Br d 2 301 0.225584 5 Br d 2 - 451 0.225584 7 Br d 2 526 -0.225584 8 Br d 2 - 225 0.202916 4 Br d 1 298 0.202916 5 Br d -1 - 448 0.202916 7 Br d -1 525 0.202916 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722885D+00 Symmetry=a2u - MO Center= -4.6D-11, -1.0D-11, 1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.260626 3 Br d -2 372 -0.260626 6 Br d -2 - 226 -0.225709 4 Br d 2 301 0.225709 5 Br d 2 - 451 -0.225709 7 Br d 2 526 0.225709 8 Br d 2 - 225 0.202541 4 Br d 1 298 0.202541 5 Br d -1 - 448 -0.202541 7 Br d -1 525 -0.202541 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722848D+00 Symmetry=eu - MO Center= -8.1D-10, 4.3D-10, -1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.301498 5 Br d 2 451 -0.301498 7 Br d 2 - 298 0.272440 5 Br d -1 448 -0.272440 7 Br d -1 - 226 0.240726 4 Br d 2 526 -0.240726 8 Br d 2 - 225 -0.217334 4 Br d 1 525 0.217334 8 Br d 1 - 297 -0.173577 5 Br d -2 447 0.173577 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722848D+00 Symmetry=eu - MO Center= -3.4D-08, -6.9D-08, -8.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.361052 3 Br d -2 372 -0.361053 6 Br d -2 - 226 0.208664 4 Br d 2 526 -0.208664 8 Br d 2 - 148 -0.207015 3 Br d -1 150 -0.206896 3 Br d 1 - 373 0.207015 6 Br d -1 375 0.206896 6 Br d 1 - 225 -0.189023 4 Br d 1 525 0.189023 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722846D+00 Symmetry=eg - MO Center= 5.2D-08, 1.8D-08, -4.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.307263 5 Br d 2 451 0.307263 7 Br d 2 - 298 0.277793 5 Br d -1 448 0.277793 7 Br d -1 - 226 0.227415 4 Br d 2 526 0.227415 8 Br d 2 - 225 -0.205331 4 Br d 1 525 -0.205331 8 Br d 1 - 297 -0.176945 5 Br d -2 447 -0.176945 7 Br d -2 - - Vector 62 Occ=2.000000D+00 E=-2.722846D+00 Symmetry=eg - MO Center= -1.7D-08, 5.1D-08, 8.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.355975 3 Br d -2 372 0.355975 6 Br d -2 - 226 0.223045 4 Br d 2 526 0.223045 8 Br d 2 - 148 -0.204228 3 Br d -1 150 -0.204051 3 Br d 1 - 373 -0.204228 6 Br d -1 375 -0.204051 6 Br d 1 - 225 -0.202141 4 Br d 1 525 -0.202141 8 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719182D+00 Symmetry=a1g - MO Center= -9.4D-09, -4.1D-09, -3.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.244628 4 Br d 1 298 0.244628 5 Br d -1 - 448 0.244628 7 Br d -1 525 0.244628 8 Br d 1 - 149 -0.210208 3 Br d 0 224 -0.210208 4 Br d 0 - 299 -0.210208 5 Br d 0 374 -0.210208 6 Br d 0 - 449 -0.210208 7 Br d 0 524 -0.210208 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719177D+00 Symmetry=a2u - MO Center= -1.3D-08, -3.4D-09, 3.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.244951 4 Br d 1 298 0.244951 5 Br d -1 - 448 -0.244951 7 Br d -1 525 -0.244951 8 Br d 1 - 149 -0.210088 3 Br d 0 224 -0.210088 4 Br d 0 - 299 -0.210088 5 Br d 0 374 0.210088 6 Br d 0 - 449 0.210088 7 Br d 0 524 0.210088 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719166D+00 Symmetry=eu - MO Center= -3.0D-08, 3.3D-08, -6.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.325720 5 Br d -1 448 -0.325720 7 Br d -1 - 299 -0.281509 5 Br d 0 449 0.281509 7 Br d 0 - 225 -0.259227 4 Br d 1 525 0.259227 8 Br d 1 - 224 0.224521 4 Br d 0 524 -0.224521 8 Br d 0 - 301 -0.142532 5 Br d 2 451 0.142532 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.719166D+00 Symmetry=eu - MO Center= -1.7D-08, -4.6D-08, -5.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.292157 3 Br d 0 374 -0.292157 6 Br d 0 - 150 0.248540 3 Br d 1 375 -0.248540 6 Br d 1 - 148 0.247076 3 Br d -1 373 -0.247076 6 Br d -1 - 225 0.227495 4 Br d 1 525 -0.227495 8 Br d 1 - 224 -0.195431 4 Br d 0 524 0.195431 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.719163D+00 Symmetry=eg - MO Center= 7.3D-08, 2.8D-08, 1.0D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.344240 4 Br d 1 525 0.344240 8 Br d 1 - 224 -0.297260 4 Br d 0 524 -0.297260 8 Br d 0 - 298 -0.173671 5 Br d -1 448 -0.173671 7 Br d -1 - 299 0.152122 5 Br d 0 449 0.152122 7 Br d 0 - 226 0.148371 4 Br d 2 526 0.148371 8 Br d 2 - - Vector 68 Occ=2.000000D+00 E=-2.719163D+00 Symmetry=eg - MO Center= -3.3D-09, -6.6D-09, 7.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.297316 5 Br d -1 448 0.297316 7 Br d -1 - 149 0.259451 3 Br d 0 374 0.259451 6 Br d 0 - 299 -0.255418 5 Br d 0 449 -0.255418 7 Br d 0 - 148 0.223874 3 Br d -1 373 0.223874 6 Br d -1 - 150 0.216073 3 Br d 1 375 0.216073 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.719049D+00 Symmetry=eu - MO Center= -6.9D-08, 3.0D-08, -9.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.375532 5 Br d -2 447 -0.375532 7 Br d -2 - 222 0.298276 4 Br d -2 522 -0.298276 8 Br d -2 - 301 0.219146 5 Br d 2 451 -0.219146 7 Br d 2 - 226 -0.176922 4 Br d 2 526 0.176922 8 Br d 2 - 300 0.169439 5 Br d 1 450 -0.169439 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.719049D+00 Symmetry=eu - MO Center= -2.7D-08, -4.2D-08, -5.2D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.451239 3 Br d 2 376 -0.451239 6 Br d 2 - 222 -0.263750 4 Br d -2 522 0.263750 8 Br d -2 - 226 0.146862 4 Br d 2 526 -0.146862 8 Br d 2 - 297 0.132318 5 Br d -2 447 -0.132318 7 Br d -2 - 150 0.129433 3 Br d 1 375 -0.129433 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.719047D+00 Symmetry=eg - MO Center= 9.0D-08, 6.6D-09, 1.4D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 222 0.396167 4 Br d -2 522 0.396167 8 Br d -2 - 226 -0.229708 4 Br d 2 526 -0.229708 8 Br d 2 - 297 0.217865 5 Br d -2 447 0.217865 7 Br d -2 - 151 -0.200671 3 Br d 2 376 -0.200671 6 Br d 2 - 223 0.177830 4 Br d -1 523 0.177830 8 Br d -1 - - Vector 72 Occ=2.000000D+00 E=-2.719047D+00 Symmetry=eg - MO Center= -3.1D-10, 5.5D-09, -7.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.412931 3 Br d 2 376 0.412931 6 Br d 2 - 297 0.332651 5 Br d -2 447 0.332651 7 Br d -2 - 301 0.184336 5 Br d 2 451 0.184336 7 Br d 2 - 300 0.144258 5 Br d 1 450 0.144258 7 Br d 1 - 148 -0.123683 3 Br d -1 373 -0.123683 6 Br d -1 - - Vector 73 Occ=2.000000D+00 E=-2.719025D+00 Symmetry=a1u - MO Center= 2.6D-10, -7.4D-10, -1.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.325225 3 Br d 2 376 -0.325225 6 Br d 2 - 222 0.281653 4 Br d -2 297 -0.281653 5 Br d -2 - 447 0.281653 7 Br d -2 522 -0.281653 8 Br d -2 - 226 -0.162612 4 Br d 2 301 -0.162612 5 Br d 2 - 451 0.162612 7 Br d 2 526 0.162612 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.719025D+00 Symmetry=a2g - MO Center= 7.1D-09, 1.4D-09, 1.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.325230 3 Br d 2 376 0.325230 6 Br d 2 - 222 0.281658 4 Br d -2 297 -0.281658 5 Br d -2 - 447 -0.281658 7 Br d -2 522 0.281658 8 Br d -2 - 226 -0.162615 4 Br d 2 301 -0.162615 5 Br d 2 - 451 -0.162615 7 Br d 2 526 -0.162615 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708415D+00 Symmetry=eu - MO Center= -1.5D-09, 5.9D-10, -2.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.418466 5 Br d 1 450 -0.418466 7 Br d 1 - 223 0.332533 4 Br d -1 523 -0.332533 8 Br d -1 - 297 -0.147734 5 Br d -2 447 0.147734 7 Br d -2 - 298 0.116120 5 Br d -1 448 -0.116120 7 Br d -1 - 222 -0.113895 4 Br d -2 522 0.113895 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708415D+00 Symmetry=eu - MO Center= -1.1D-09, -1.5D-09, -2.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.320290 3 Br d -1 373 -0.320290 6 Br d -1 - 150 -0.317077 3 Br d 1 375 0.317077 6 Br d 1 - 223 0.293520 4 Br d -1 523 -0.293520 8 Br d -1 - 151 0.180895 3 Br d 2 376 -0.180895 6 Br d 2 - 300 -0.147032 5 Br d 1 450 0.147032 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708414D+00 Symmetry=eg - MO Center= 1.6D-09, 1.3D-09, 3.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.436275 4 Br d -1 523 0.436275 8 Br d -1 - 148 0.209048 3 Br d -1 373 0.209048 6 Br d -1 - 150 -0.177576 3 Br d 1 375 -0.177576 6 Br d 1 - 300 0.164685 5 Br d 1 450 0.164685 7 Br d 1 - 222 -0.159403 4 Br d -2 522 -0.159403 8 Br d -2 - - Vector 78 Occ=2.000000D+00 E=-2.708414D+00 Symmetry=eg - MO Center= -3.1D-10, -6.2D-09, 5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.406652 5 Br d 1 450 0.406652 7 Br d 1 - 150 0.268293 3 Br d 1 375 0.268293 6 Br d 1 - 148 -0.244567 3 Br d -1 373 -0.244567 6 Br d -1 - 297 -0.154302 5 Br d -2 447 -0.154302 7 Br d -2 - 151 -0.145446 3 Br d 2 376 -0.145446 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708412D+00 Symmetry=a2g - MO Center= 6.5D-10, 2.0D-10, -5.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.314343 4 Br d -1 300 -0.314343 5 Br d 1 - 450 -0.314343 7 Br d 1 523 0.314343 8 Br d -1 - 148 -0.230115 3 Br d -1 150 0.230115 3 Br d 1 - 373 -0.230115 6 Br d -1 375 0.230115 6 Br d 1 - 151 -0.130754 3 Br d 2 376 -0.130754 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708410D+00 Symmetry=a1u - MO Center= -1.4D-09, 5.8D-09, 5.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.314314 4 Br d -1 300 -0.314314 5 Br d 1 - 450 0.314314 7 Br d 1 523 -0.314314 8 Br d -1 - 148 -0.230094 3 Br d -1 150 0.230094 3 Br d 1 - 373 0.230094 6 Br d -1 375 -0.230094 6 Br d 1 - 151 -0.130761 3 Br d 2 376 0.130761 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708407D+00 Symmetry=a2u - MO Center= -6.7D-08, -2.0D-08, -4.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.260586 3 Br d 0 224 0.260586 4 Br d 0 - 299 0.260586 5 Br d 0 374 -0.260586 6 Br d 0 - 449 -0.260586 7 Br d 0 524 -0.260586 8 Br d 0 - 147 -0.201334 3 Br d -2 372 0.201334 6 Br d -2 - 226 0.174360 4 Br d 2 301 -0.174360 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708405D+00 Symmetry=eg - MO Center= 2.9D-08, 4.5D-08, -8.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.345765 5 Br d 0 449 0.345765 7 Br d 0 - 224 -0.270443 4 Br d 0 524 -0.270443 8 Br d 0 - 301 -0.235875 5 Br d 2 451 -0.235875 7 Br d 2 - 226 -0.190951 4 Br d 2 526 -0.190951 8 Br d 2 - 298 0.160705 5 Br d -1 448 0.160705 7 Br d -1 - - Vector 83 Occ=2.000000D+00 E=-2.708405D+00 Symmetry=eg - MO Center= 3.9D-08, -2.5D-08, -7.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.355768 3 Br d 0 374 0.355768 6 Br d 0 - 147 -0.274666 3 Br d -2 372 -0.274666 6 Br d -2 - 224 -0.243115 4 Br d 0 524 -0.243115 8 Br d 0 - 226 -0.151277 4 Br d 2 526 -0.151277 8 Br d 2 - 148 -0.127504 3 Br d -1 373 -0.127504 6 Br d -1 - - Vector 84 Occ=2.000000D+00 E=-2.708404D+00 Symmetry=a1g - MO Center= -2.4D-09, 8.0D-11, 4.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.260614 3 Br d 0 224 0.260614 4 Br d 0 - 299 0.260614 5 Br d 0 374 0.260614 6 Br d 0 - 449 0.260614 7 Br d 0 524 0.260614 8 Br d 0 - 147 -0.201258 3 Br d -2 372 -0.201258 6 Br d -2 - 226 0.174294 4 Br d 2 301 -0.174294 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708403D+00 Symmetry=eu - MO Center= 2.2D-09, 6.5D-10, 1.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.347729 5 Br d 0 449 -0.347729 7 Br d 0 - 224 -0.277336 4 Br d 0 524 0.277336 8 Br d 0 - 301 -0.234619 5 Br d 2 451 0.234619 7 Br d 2 - 226 -0.189664 4 Br d 2 526 0.189664 8 Br d 2 - 298 0.158229 5 Br d -1 448 -0.158229 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708403D+00 Symmetry=eu - MO Center= 2.4D-09, -6.3D-10, 5.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.360881 3 Br d 0 374 -0.360881 6 Br d 0 - 147 -0.278674 3 Br d -2 372 0.278674 6 Br d -2 - 224 -0.241402 4 Br d 0 524 0.241402 8 Br d 0 - 226 -0.156617 4 Br d 2 526 0.156617 8 Br d 2 - 148 -0.122487 3 Br d -1 373 0.122487 6 Br d -1 - - Vector 87 Occ=2.000000D+00 E=-9.644234D-01 Symmetry=a1g - MO Center= -1.2D-16, 0.0D+00, 3.6D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.231384 1 C s 63 0.231384 2 C s - 124 0.158103 3 Br s 199 0.158103 4 Br s - 274 0.158103 5 Br s 349 0.158103 6 Br s - 424 0.158103 7 Br s 499 0.158103 8 Br s - 5 0.142915 1 C s 62 0.142915 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.857920D-01 Symmetry=a2u - MO Center= 7.1D-14, -1.2D-13, -2.2D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.222564 3 Br s 199 0.222564 4 Br s - 274 0.222564 5 Br s 349 -0.222564 6 Br s - 424 -0.222564 7 Br s 499 -0.222564 8 Br s - 6 0.178292 1 C s 63 -0.178292 2 C s - 122 -0.148695 3 Br s 197 -0.148695 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.307198D-01 Symmetry=eu - MO Center= 0.0D+00, -5.6D-17, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.361969 3 Br s 349 -0.361969 6 Br s - 199 -0.242130 4 Br s 499 0.242130 8 Br s - 122 -0.239526 3 Br s 347 0.239526 6 Br s - 121 -0.182733 3 Br s 346 0.182733 6 Br s - 123 0.169128 3 Br s 348 -0.169128 6 Br s - - Vector 90 Occ=2.000000D+00 E=-8.307198D-01 Symmetry=eu - MO Center= -1.2D-15, 1.1D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.348777 5 Br s 424 -0.348777 7 Br s - 199 -0.278172 4 Br s 499 0.278172 8 Br s - 272 -0.230796 5 Br s 422 0.230796 7 Br s - 197 0.184075 4 Br s 497 -0.184075 8 Br s - 271 -0.176073 5 Br s 421 0.176073 7 Br s - - Vector 91 Occ=2.000000D+00 E=-8.103500D-01 Symmetry=eg - MO Center= -9.8D-14, 9.9D-14, -1.6D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.388214 3 Br s 349 0.388214 6 Br s - 122 -0.257505 3 Br s 347 -0.257505 6 Br s - 274 -0.197247 5 Br s 424 -0.197247 7 Br s - 121 -0.195665 3 Br s 346 -0.195665 6 Br s - 199 -0.190967 4 Br s 499 -0.190967 8 Br s - - Vector 92 Occ=2.000000D+00 E=-8.103500D-01 Symmetry=eg - MO Center= 2.2D-14, 2.5D-14, -3.3D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.338016 4 Br s 499 0.338016 8 Br s - 274 -0.334391 5 Br s 424 -0.334391 7 Br s - 197 -0.224208 4 Br s 497 -0.224208 8 Br s - 272 0.221803 5 Br s 422 0.221803 7 Br s - 196 -0.170365 4 Br s 496 -0.170365 8 Br s - - Vector 93 Occ=2.000000D+00 E=-7.264912D-01 Symmetry=a1g - MO Center= -1.2D-16, 0.0D+00, 2.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.212722 1 C s 63 0.212722 2 C s - 124 -0.204561 3 Br s 199 -0.204561 4 Br s - 274 -0.204561 5 Br s 349 -0.204561 6 Br s - 424 -0.204561 7 Br s 499 -0.204561 8 Br s - 122 0.138038 3 Br s 197 0.138038 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.913190D-01 Symmetry=a2u - MO Center= 4.4D-16, -1.1D-14, -1.7D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.279008 1 C s 63 -0.279008 2 C s - 124 -0.165860 3 Br s 199 -0.165860 4 Br s - 274 -0.165860 5 Br s 349 0.165860 6 Br s - 424 0.165860 7 Br s 499 0.165860 8 Br s - 7 0.139178 1 C s 64 -0.139178 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.090145D-01 Symmetry=a1g - MO Center= -2.6D-14, 2.9D-14, 1.3D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.175043 1 C pz 70 -0.175043 2 C pz - 10 0.167360 1 C pz 67 -0.167360 2 C pz - 16 0.125031 1 C pz 73 -0.125031 2 C pz - 213 -0.103348 4 Br px 289 0.103348 5 Br py - 439 -0.103348 7 Br py 513 0.103348 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.041950D-01 Symmetry=eu - MO Center= -7.8D-15, -4.3D-14, -1.3D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.133060 5 Br s 424 -0.133060 7 Br s - 289 -0.126053 5 Br py 439 -0.126053 7 Br py - 12 0.123444 1 C py 69 0.123444 2 C py - 292 -0.122848 5 Br py 442 -0.122848 7 Br py - 9 0.117078 1 C py 66 0.117078 2 C py - - Vector 97 Occ=2.000000D+00 E=-5.041950D-01 Symmetry=eu - MO Center= 2.8D-14, -2.4D-14, -1.9D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.138093 3 Br s 349 -0.138093 6 Br s - 11 0.123444 1 C px 68 0.123444 2 C px - 8 0.117078 1 C px 65 0.117078 2 C px - 139 0.099973 3 Br py 364 0.099973 6 Br py - 142 0.097649 3 Br py 367 0.097649 6 Br py - - Vector 98 Occ=2.000000D+00 E=-4.364116D-01 Symmetry=eg - MO Center= 7.2D-15, -1.7D-14, 6.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.170213 5 Br py 439 -0.170213 7 Br py - 292 0.157442 5 Br py 442 -0.157442 7 Br py - 213 0.130683 4 Br px 513 -0.130683 8 Br px - 216 0.123605 4 Br px 516 -0.123605 8 Br px - 141 -0.116382 3 Br px 366 0.116382 6 Br px - - Vector 99 Occ=2.000000D+00 E=-4.364116D-01 Symmetry=eg - MO Center= 2.9D-15, 1.2D-14, 1.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.141722 3 Br py 364 -0.141722 6 Br py - 142 0.134426 3 Br py 367 -0.134426 6 Br py - 291 0.119672 5 Br px 441 -0.119672 7 Br px - 11 0.114310 1 C px 14 0.114480 1 C px - 68 -0.114310 2 C px 71 -0.114480 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.629530D-01 Symmetry=eg - MO Center= 9.4D-16, 1.4D-15, 1.2D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.177534 5 Br px 441 -0.177534 7 Br px - 288 0.156412 5 Br px 438 -0.156412 7 Br px - 143 -0.154927 3 Br pz 368 0.154927 6 Br pz - 218 0.151372 4 Br pz 518 -0.151372 8 Br pz - 140 -0.134818 3 Br pz 365 0.134818 6 Br pz - - Vector 101 Occ=2.000000D+00 E=-3.629530D-01 Symmetry=eg - MO Center= -6.1D-16, 5.2D-14, -5.4D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 -0.176841 5 Br pz 443 0.176841 7 Br pz - 217 0.162611 4 Br py 517 -0.162611 8 Br py - 290 -0.153889 5 Br pz 440 0.153889 7 Br pz - 214 0.143873 4 Br py 514 -0.143873 8 Br py - 142 0.140372 3 Br py 367 -0.140372 6 Br py - - Vector 102 Occ=2.000000D+00 E=-3.484299D-01 Symmetry=a1g - MO Center= -3.0D-14, 8.6D-14, 7.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173578 3 Br pz 218 0.173578 4 Br pz - 293 0.173578 5 Br pz 368 -0.173578 6 Br pz - 443 -0.173578 7 Br pz 518 -0.173578 8 Br pz - 140 0.159373 3 Br pz 215 0.159373 4 Br pz - 290 0.159373 5 Br pz 365 -0.159373 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.405589D-01 Symmetry=a2u - MO Center= -8.9D-16, -2.3D-15, -6.3D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184770 3 Br pz 218 0.184770 4 Br pz - 293 0.184770 5 Br pz 368 0.184770 6 Br pz - 443 0.184770 7 Br pz 518 0.184770 8 Br pz - 140 0.165424 3 Br pz 215 0.165424 4 Br pz - 290 0.165424 5 Br pz 365 0.165424 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.385816D-01 Symmetry=eu - MO Center= 4.5D-14, -3.2D-14, 3.1D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.219267 3 Br pz 368 0.219267 6 Br pz - 140 0.194038 3 Br pz 365 0.194038 6 Br pz - 218 -0.142126 4 Br pz 518 -0.142126 8 Br pz - 291 -0.134032 5 Br px 441 -0.134032 7 Br px - 215 -0.125772 4 Br pz 515 -0.125772 8 Br pz - - Vector 105 Occ=2.000000D+00 E=-3.385816D-01 Symmetry=eu - MO Center= 5.0D-14, -8.4D-14, 5.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.208650 5 Br pz 443 0.208650 7 Br pz - 290 0.184642 5 Br pz 440 0.184642 7 Br pz - 218 -0.171132 4 Br pz 518 -0.171132 8 Br pz - 215 -0.151441 4 Br pz 515 -0.151441 8 Br pz - 141 -0.107861 3 Br px 366 -0.107861 6 Br px - - Vector 106 Occ=2.000000D+00 E=-3.343772D-01 Symmetry=eu - MO Center= 5.5D-15, -3.1D-14, 3.9D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.174134 5 Br px 441 0.174134 7 Br px - 288 0.160397 5 Br px 438 0.160397 7 Br px - 217 -0.155156 4 Br py 517 -0.155156 8 Br py - 214 -0.142992 4 Br py 514 -0.142992 8 Br py - 216 0.120979 4 Br px 516 0.120979 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.343772D-01 Symmetry=eu - MO Center= -1.9D-14, -2.2D-14, -6.7D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.160899 3 Br py 367 0.160899 6 Br py - 139 0.147940 3 Br py 141 0.147391 3 Br px - 217 0.147450 4 Br py 364 0.147940 6 Br py - 366 0.147391 6 Br px 517 0.147450 8 Br py - 138 0.135683 3 Br px 214 0.135282 4 Br py - - Vector 108 Occ=2.000000D+00 E=-3.148485D-01 Symmetry=a1u - MO Center= -1.1D-14, -4.4D-16, -2.6D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198483 4 Br py 291 0.198483 5 Br px - 441 0.198483 7 Br px 517 0.198483 8 Br py - 214 0.175149 4 Br py 288 0.175149 5 Br px - 438 0.175149 7 Br px 514 0.175149 8 Br py - 141 -0.145300 3 Br px 142 -0.145300 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.962576D-01 Symmetry=eg - MO Center= -3.2D-14, -4.4D-15, -4.1D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.204474 3 Br pz 368 -0.204474 6 Br pz - 140 0.181198 3 Br pz 365 -0.181198 6 Br pz - 218 -0.176255 4 Br pz 518 0.176255 8 Br pz - 215 -0.156191 4 Br pz 515 0.156191 8 Br pz - 291 0.134050 5 Br px 441 -0.134050 7 Br px - - Vector 110 Occ=2.000000D+00 E=-2.962576D-01 Symmetry=eg - MO Center= -2.8D-16, 5.4D-14, -5.1D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.219814 5 Br pz 443 -0.219814 7 Br pz - 290 0.194791 5 Br pz 440 -0.194791 7 Br pz - 218 -0.134345 4 Br pz 518 0.134345 8 Br pz - 142 0.132500 3 Br py 217 0.133087 4 Br py - 367 -0.132500 6 Br py 517 -0.133087 8 Br py - - Vector 111 Occ=2.000000D+00 E=-2.925404D-01 Symmetry=a2g - MO Center= -4.3D-15, 2.5D-14, 2.6D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204695 4 Br py 291 0.204695 5 Br px - 441 -0.204695 7 Br px 517 -0.204695 8 Br py - 214 0.185334 4 Br py 288 0.185334 5 Br px - 438 -0.185334 7 Br px 514 -0.185334 8 Br py - 141 -0.149847 3 Br px 142 -0.149847 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.295363D-02 Symmetry=a1g - MO Center= 5.6D-13, -1.9D-13, -3.3D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.067092 1 C s 64 1.067092 2 C s - 125 -0.364069 3 Br s 200 -0.364069 4 Br s - 275 -0.364069 5 Br s 350 -0.364069 6 Br s - 425 -0.364069 7 Br s 500 -0.364069 8 Br s - 6 0.318366 1 C s 63 0.318366 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.749885D-02 Symmetry=a2u - MO Center= -2.2D-15, -2.8D-16, 3.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.232438 1 C s 64 -1.232438 2 C s - 6 0.398535 1 C s 63 -0.398535 2 C s - 125 -0.361702 3 Br s 200 -0.361702 4 Br s - 275 -0.361702 5 Br s 350 0.361702 6 Br s - 425 0.361702 7 Br s 500 0.361702 8 Br s - - Vector 114 Occ=0.000000D+00 E=-6.117998D-02 Symmetry=eu - MO Center= -4.2D-13, 2.9D-13, -1.0D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.633820 3 Br s 350 -0.633820 6 Br s - 200 -0.423973 4 Br s 500 0.423973 8 Br s - 14 0.404357 1 C px 71 0.404357 2 C px - 17 0.318081 1 C px 74 0.318081 2 C px - 15 -0.272364 1 C py 72 -0.272364 2 C py - - Vector 115 Occ=0.000000D+00 E=-6.117998D-02 Symmetry=eu - MO Center= -7.2D-14, -1.1D-13, 1.7D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.610717 5 Br s 425 -0.610717 7 Br s - 200 -0.487091 4 Br s 500 0.487091 8 Br s - 15 0.404357 1 C py 72 0.404357 2 C py - 292 0.341834 5 Br py 442 0.341834 7 Br py - 295 0.327012 5 Br py 445 0.327012 7 Br py - - Vector 116 Occ=0.000000D+00 E= 5.883650D-03 Symmetry=eg - MO Center= -9.4D-16, 3.3D-16, 1.8D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.234837 3 Br s 350 1.234837 6 Br s - 17 1.122111 1 C px 74 -1.122111 2 C px - 200 -0.905094 4 Br s 500 -0.905094 8 Br s - 14 0.712952 1 C px 71 -0.712952 2 C px - 18 -0.646377 1 C py 75 0.646377 2 C py - - Vector 117 Occ=0.000000D+00 E= 5.883650D-03 Symmetry=eg - MO Center= -2.1D-15, 1.2D-15, -1.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.235490 5 Br s 425 1.235490 7 Br s - 18 1.122111 1 C py 75 -1.122111 2 C py - 200 -0.903311 4 Br s 500 -0.903311 8 Br s - 15 0.712952 1 C py 72 -0.712952 2 C py - 17 0.646377 1 C px 74 -0.646377 2 C px - - Vector 118 Occ=0.000000D+00 E= 8.536261D-02 Symmetry=a1g - MO Center= -3.4D-13, 8.2D-13, 4.8D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.213956 1 C pz 76 -2.213956 2 C pz - 7 1.330610 1 C s 64 1.330610 2 C s - 219 0.517474 4 Br px 295 -0.517474 5 Br py - 445 0.517474 7 Br py 519 -0.517474 8 Br px - 124 -0.479293 3 Br s 199 -0.479293 4 Br s - - Vector 119 Occ=0.000000D+00 E= 8.851099D-02 Symmetry=a2u - MO Center= -3.2D-15, -2.5D-15, -4.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.836203 1 C s 64 -5.836203 2 C s - 16 -3.203364 1 C pz 73 -3.203364 2 C pz - 19 -3.043911 1 C pz 76 -3.043911 2 C pz - 125 0.833065 3 Br s 200 0.833065 4 Br s - 275 0.833065 5 Br s 350 -0.833065 6 Br s - - Vector 120 Occ=0.000000D+00 E= 9.856253D-02 Symmetry=eu - MO Center= 5.4D-13, -3.8D-13, -4.4D-16, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.198879 3 Br s 350 -3.198879 6 Br s - 200 -2.065131 4 Br s 500 2.065131 8 Br s - 17 1.398160 1 C px 74 1.398160 2 C px - 14 1.351350 1 C px 71 1.351350 2 C px - 275 -1.133748 5 Br s 425 1.133748 7 Br s - - Vector 121 Occ=0.000000D+00 E= 9.856253D-02 Symmetry=eu - MO Center= -3.2D-13, -4.4D-13, -3.4D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.039178 5 Br s 425 -3.039178 7 Br s - 200 -2.501443 4 Br s 500 2.501443 8 Br s - 18 1.398160 1 C py 75 1.398160 2 C py - 15 1.351350 1 C py 72 1.351350 2 C py - 295 1.188857 5 Br py 445 1.188857 7 Br py - - Vector 122 Occ=0.000000D+00 E= 1.023177D-01 Symmetry=a2u - MO Center= -2.7D-15, -8.7D-15, -7.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.333353 1 C pz 73 1.333353 2 C pz - 19 1.303022 1 C pz 76 1.303022 2 C pz - 7 -0.937048 1 C s 64 0.937048 2 C s - 125 -0.932820 3 Br s 200 -0.932820 4 Br s - 275 -0.932820 5 Br s 350 0.932820 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.327043D-01 Symmetry=eg - MO Center= -8.5D-13, -7.1D-13, -8.6D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.969148 1 C px 74 -1.969148 2 C px - 125 1.847228 3 Br s 350 1.847228 6 Br s - 200 -1.396419 4 Br s 500 -1.396419 8 Br s - 18 -1.070716 1 C py 75 1.070716 2 C py - 145 -0.816398 3 Br py 370 0.816398 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.327043D-01 Symmetry=eg - MO Center= 6.1D-16, 1.1D-14, 5.8D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.969148 1 C py 75 -1.969148 2 C py - 275 1.872720 5 Br s 425 1.872720 7 Br s - 200 -1.326772 4 Br s 500 -1.326772 8 Br s - 295 1.103605 5 Br py 445 -1.103605 7 Br py - 17 1.070716 1 C px 74 -1.070716 2 C px - - Vector 125 Occ=0.000000D+00 E= 1.465690D-01 Symmetry=eg - MO Center= -5.5D-15, 2.2D-14, -1.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.501666 1 C px 74 -4.501666 2 C px - 125 1.526538 3 Br s 350 1.526538 6 Br s - 200 -1.457686 4 Br s 500 -1.457686 8 Br s - 18 -1.401116 1 C py 75 1.401116 2 C py - 294 -1.001210 5 Br px 444 1.001210 7 Br px - - Vector 126 Occ=0.000000D+00 E= 1.465690D-01 Symmetry=eg - MO Center= -1.2D-13, -2.1D-13, 1.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.501666 1 C py 75 -4.501666 2 C py - 275 1.722942 5 Br s 425 1.722942 7 Br s - 17 1.401116 1 C px 74 -1.401116 2 C px - 200 -0.921099 4 Br s 500 -0.921099 8 Br s - 220 -0.809996 4 Br py 520 0.809996 8 Br py - - Vector 127 Occ=0.000000D+00 E= 1.539676D-01 Symmetry=a1g - MO Center= -1.7D-16, 5.0D-16, 5.7D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.611572 1 C pz 76 -1.611572 2 C pz - 146 -0.798645 3 Br pz 221 -0.798645 4 Br pz - 296 -0.798645 5 Br pz 371 0.798645 6 Br pz - 446 0.798645 7 Br pz 521 0.798645 8 Br pz - 7 -0.645225 1 C s 64 -0.645225 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.709568D-01 Symmetry=eu - MO Center= -2.9D-13, 2.1D-13, 3.0D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.589822 1 C px 74 2.589822 2 C px - 125 2.378614 3 Br s 350 -2.378614 6 Br s - 18 -1.758155 1 C py 75 -1.758155 2 C py - 200 -1.583325 4 Br s 500 1.583325 8 Br s - 294 -0.996663 5 Br px 444 -0.996663 7 Br px - - Vector 129 Occ=0.000000D+00 E= 1.709568D-01 Symmetry=eu - MO Center= 5.8D-13, 7.7D-13, 2.3D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.589822 1 C py 75 2.589822 2 C py - 275 2.287426 5 Br s 425 -2.287426 7 Br s - 200 -1.832453 4 Br s 500 1.832453 8 Br s - 17 1.758155 1 C px 74 1.758155 2 C px - 296 -0.834645 5 Br pz 446 -0.834645 7 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.843195D-01 Symmetry=a1g - MO Center= -2.5D-13, -3.7D-13, 2.9D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.421453 1 C s 64 2.421453 2 C s - 125 -0.872830 3 Br s 200 -0.872830 4 Br s - 275 -0.872830 5 Br s 350 -0.872830 6 Br s - 425 -0.872830 7 Br s 500 -0.872830 8 Br s - 219 0.615971 4 Br px 295 -0.615971 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.869286D-01 Symmetry=a2u - MO Center= 3.8D-14, 1.5D-13, 1.1D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.001068 1 C s 64 -10.001068 2 C s - 16 -5.928734 1 C pz 73 -5.928734 2 C pz - 32 1.731042 1 C d 0 89 -1.731042 2 C d 0 - 6 0.973266 1 C s 63 -0.973266 2 C s - 19 -0.693919 1 C pz 76 -0.693919 2 C pz - - Vector 132 Occ=0.000000D+00 E= 1.903815D-01 Symmetry=eu - MO Center= -2.5D-13, -2.6D-14, 2.2D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 -0.675559 5 Br px 444 -0.675559 7 Br px - 146 0.627085 3 Br pz 371 0.627085 6 Br pz - 220 0.588206 4 Br py 520 0.588206 8 Br py - 143 -0.556951 3 Br pz 368 -0.556951 6 Br pz - 17 0.499890 1 C px 74 0.499890 2 C px - - Vector 133 Occ=0.000000D+00 E= 1.903815D-01 Symmetry=eu - MO Center= 4.4D-15, 8.7D-14, -8.6D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.604658 5 Br pz 446 0.604658 7 Br pz - 144 -0.548192 3 Br px 369 -0.548192 6 Br px - 293 -0.537032 5 Br pz 443 -0.537032 7 Br pz - 18 0.499890 1 C py 75 0.499890 2 C py - 295 0.502151 5 Br py 445 0.502151 7 Br py - - Vector 134 Occ=0.000000D+00 E= 2.012636D-01 Symmetry=eg - MO Center= 2.6D-14, 1.7D-14, -1.5D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.448743 1 C px 74 -2.448743 2 C px - 18 -1.424672 1 C py 75 1.424672 2 C py - 14 -0.669292 1 C px 71 0.669292 2 C px - 125 0.582306 3 Br s 350 0.582306 6 Br s - 291 -0.523392 5 Br px 441 0.523392 7 Br px - - Vector 135 Occ=0.000000D+00 E= 2.012636D-01 Symmetry=eg - MO Center= -2.8D-14, 8.4D-14, -1.2D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.448743 1 C py 75 -2.448743 2 C py - 17 1.424672 1 C px 74 -1.424672 2 C px - 15 -0.669292 1 C py 72 0.669292 2 C py - 275 0.581268 5 Br s 425 0.581268 7 Br s - 200 -0.427315 4 Br s 500 -0.427315 8 Br s - - Vector 136 Occ=0.000000D+00 E= 2.013781D-01 Symmetry=a1u - MO Center= 1.5D-13, -4.0D-14, -6.1D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.793756 4 Br py 294 0.793756 5 Br px - 444 0.793756 7 Br px 520 0.793756 8 Br py - 144 -0.581070 3 Br px 145 -0.581070 3 Br py - 369 -0.581070 6 Br px 370 -0.581070 6 Br py - 217 -0.494740 4 Br py 291 -0.494740 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.095527D-01 Symmetry=eu - MO Center= 1.7D-13, 1.2D-13, 1.0D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.052894 5 Br s 425 2.052894 7 Br s - 200 1.991419 4 Br s 500 -1.991419 8 Br s - 15 -1.010231 1 C py 72 -1.010231 2 C py - 14 -0.958401 1 C px 71 -0.958401 2 C px - 295 -0.702717 5 Br py 445 -0.702717 7 Br py - - Vector 138 Occ=0.000000D+00 E= 2.095527D-01 Symmetry=eu - MO Center= 1.1D-12, -2.5D-12, -8.3D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.334986 3 Br s 350 -2.334986 6 Br s - 200 -1.220732 4 Br s 500 1.220732 8 Br s - 275 -1.114254 5 Br s 425 1.114254 7 Br s - 14 1.010231 1 C px 71 1.010231 2 C px - 15 -0.958401 1 C py 72 -0.958401 2 C py - - Vector 139 Occ=0.000000D+00 E= 2.108714D-01 Symmetry=a2u - MO Center= -1.1D-12, -7.0D-13, -1.9D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.608309 1 C s 64 -2.608309 2 C s - 16 2.014469 1 C pz 73 2.014469 2 C pz - 125 -1.862715 3 Br s 200 -1.862715 4 Br s - 275 -1.862715 5 Br s 350 1.862715 6 Br s - 425 1.862715 7 Br s 500 1.862715 8 Br s - - Vector 140 Occ=0.000000D+00 E= 2.340611D-01 Symmetry=eg - MO Center= 5.7D-13, 1.4D-12, 8.9D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.089046 4 Br s 500 3.089046 8 Br s - 14 -2.166539 1 C px 71 2.166539 2 C px - 125 -1.968941 3 Br s 350 -1.968941 6 Br s - 17 -1.757786 1 C px 74 1.757786 2 C px - 216 -1.203134 4 Br px 516 1.203134 8 Br px - - Vector 141 Occ=0.000000D+00 E= 2.340611D-01 Symmetry=eg - MO Center= -1.4D-12, 6.7D-13, -4.4D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.920230 5 Br s 425 2.920230 7 Br s - 125 -2.430155 3 Br s 350 -2.430155 6 Br s - 15 2.166539 1 C py 72 -2.166539 2 C py - 18 1.757786 1 C py 75 -1.757786 2 C py - 292 1.145165 5 Br py 442 -1.145165 7 Br py - - Vector 142 Occ=0.000000D+00 E= 2.347956D-01 Symmetry=a1g - MO Center= -7.0D-13, 5.3D-13, -3.8D-14, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.647317 1 C s 64 6.647317 2 C s - 125 -2.729375 3 Br s 200 -2.729375 4 Br s - 275 -2.729375 5 Br s 350 -2.729375 6 Br s - 425 -2.729375 7 Br s 500 -2.729375 8 Br s - 19 2.011528 1 C pz 76 -2.011528 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.374518D-01 Symmetry=eg - MO Center= -6.4D-13, 1.3D-12, -1.3D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.731341 3 Br s 350 1.731341 6 Br s - 275 -0.998488 5 Br s 425 -0.998488 7 Br s - 15 -0.838565 1 C py 72 0.838565 2 C py - 146 0.818575 3 Br pz 371 -0.818575 6 Br pz - 145 -0.791401 3 Br py 370 0.791401 6 Br py - - Vector 144 Occ=0.000000D+00 E= 2.374518D-01 Symmetry=eg - MO Center= 1.1D-12, 7.4D-13, 1.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.576068 4 Br s 500 1.576068 8 Br s - 275 -1.422703 5 Br s 425 -1.422703 7 Br s - 219 -0.886005 4 Br px 519 0.886005 8 Br px - 14 -0.838565 1 C px 71 0.838565 2 C px - 295 -0.773423 5 Br py 445 0.773423 7 Br py - - Vector 145 Occ=0.000000D+00 E= 2.394467D-01 Symmetry=a2g - MO Center= 2.3D-13, 1.4D-13, -7.4D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.050795 4 Br py 294 1.050795 5 Br px - 444 -1.050795 7 Br px 520 -1.050795 8 Br py - 144 -0.769235 3 Br px 145 -0.769235 3 Br py - 369 0.769235 6 Br px 370 0.769235 6 Br py - 217 -0.507711 4 Br py 291 -0.507711 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.448430D-01 Symmetry=eu - MO Center= 1.4D-13, -1.4D-12, 1.4D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.858450 1 C px 71 0.858450 2 C px - 125 0.818043 3 Br s 350 -0.818043 6 Br s - 15 -0.578627 1 C py 72 -0.578627 2 C py - 200 -0.546968 4 Br s 500 0.546968 8 Br s - 312 -0.354847 5 Br d -2 462 0.354847 7 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.448430D-01 Symmetry=eu - MO Center= -4.4D-13, -5.5D-13, -6.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.858450 1 C py 72 0.858450 2 C py - 275 0.788090 5 Br s 425 -0.788090 7 Br s - 200 -0.628803 4 Br s 500 0.628803 8 Br s - 14 0.578627 1 C px 71 0.578627 2 C px - 166 -0.372881 3 Br d 2 292 0.371319 5 Br py - - Vector 148 Occ=0.000000D+00 E= 2.859597D-01 Symmetry=a2u - MO Center= 2.3D-13, -3.8D-13, -7.0D-14, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.511565 1 C s 64 -7.511565 2 C s - 19 -5.052592 1 C pz 76 -5.052592 2 C pz - 146 1.063109 3 Br pz 221 1.063109 4 Br pz - 296 1.063109 5 Br pz 371 1.063109 6 Br pz - 446 1.063109 7 Br pz 521 1.063109 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.920595D-01 Symmetry=a1u - MO Center= -9.2D-14, -9.0D-14, -2.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366968 4 Br d -1 315 -0.366968 5 Br d 1 - 465 0.366968 7 Br d 1 538 -0.366968 8 Br d -1 - 163 -0.268639 3 Br d -1 165 0.268639 3 Br d 1 - 388 0.268639 6 Br d -1 390 -0.268639 6 Br d 1 - 240 0.098329 4 Br d 1 313 -0.098329 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.304558D-01 Symmetry=a1g - MO Center= -3.5D-13, -2.2D-13, 2.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.099175 1 C s 64 1.099175 2 C s - 19 0.603959 1 C pz 76 -0.603959 2 C pz - 125 -0.421971 3 Br s 200 -0.421971 4 Br s - 275 -0.421971 5 Br s 350 -0.421971 6 Br s - 425 -0.421971 7 Br s 500 -0.421971 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.618401D-01 Symmetry=eg - MO Center= 3.2D-13, 7.8D-14, 1.2D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.525757 1 C py 75 -3.525757 2 C py - 125 -1.884817 3 Br s 350 -1.884817 6 Br s - 275 1.628634 5 Br s 425 1.628634 7 Br s - 17 -1.438685 1 C px 74 1.438685 2 C px - 220 -0.599625 4 Br py 520 0.599625 8 Br py - - Vector 152 Occ=0.000000D+00 E= 3.618401D-01 Symmetry=eg - MO Center= -3.7D-12, -1.5D-12, -5.0D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.525757 1 C px 74 -3.525757 2 C px - 200 -2.028492 4 Br s 500 -2.028492 8 Br s - 18 1.438685 1 C py 75 -1.438685 2 C py - 275 1.236107 5 Br s 425 1.236107 7 Br s - 125 0.792385 3 Br s 350 0.792385 6 Br s - - Vector 153 Occ=0.000000D+00 E= 3.750047D-01 Symmetry=eu - MO Center= 2.5D-12, 2.1D-12, 4.0D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.560127 3 Br s 350 -0.560127 6 Br s - 200 -0.525630 4 Br s 500 0.525630 8 Br s - 14 0.469969 1 C px 71 0.469969 2 C px - 162 -0.451946 3 Br d -2 387 0.451946 6 Br d -2 - 241 -0.369684 4 Br d 2 541 0.369684 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.750047D-01 Symmetry=eu - MO Center= 7.0D-13, -6.8D-13, 8.0D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.626862 5 Br s 425 -0.626862 7 Br s - 15 0.469969 1 C py 72 0.469969 2 C py - 316 -0.437788 5 Br d 2 466 0.437788 7 Br d 2 - 200 -0.343306 4 Br s 500 0.343306 8 Br s - 292 0.296940 5 Br py 442 0.296940 7 Br py - - Vector 155 Occ=0.000000D+00 E= 4.459340D-01 Symmetry=a2g - MO Center= -1.1D-12, -4.5D-13, 6.5D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.365611 4 Br d -1 315 -0.365611 5 Br d 1 - 465 -0.365611 7 Br d 1 538 0.365611 8 Br d -1 - 163 -0.267646 3 Br d -1 165 0.267646 3 Br d 1 - 388 -0.267646 6 Br d -1 390 0.267646 6 Br d 1 - 166 -0.178263 3 Br d 2 391 -0.178263 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.589025D-01 Symmetry=eg - MO Center= 5.8D-14, 1.5D-13, 1.0D-13, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.608401 4 Br s 500 2.608401 8 Br s - 125 -2.268020 3 Br s 350 -2.268020 6 Br s - 14 -1.455259 1 C px 71 1.455259 2 C px - 199 -1.228339 4 Br s 499 -1.228339 8 Br s - 124 1.068048 3 Br s 349 1.068048 6 Br s - - Vector 157 Occ=0.000000D+00 E= 4.589025D-01 Symmetry=eg - MO Center= 8.1D-14, -7.1D-15, 2.4D-13, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.815403 5 Br s 425 2.815403 7 Br s - 125 -1.702480 3 Br s 350 -1.702480 6 Br s - 15 1.455259 1 C py 72 -1.455259 2 C py - 274 -1.325819 5 Br s 424 -1.325819 7 Br s - 200 -1.112923 4 Br s 500 -1.112923 8 Br s - - Vector 158 Occ=0.000000D+00 E= 4.634562D-01 Symmetry=eu - MO Center= 3.0D-13, -1.6D-12, -7.9D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.004230 3 Br s 350 -5.004230 6 Br s - 275 -3.637026 5 Br s 425 3.637026 7 Br s - 15 -2.739939 1 C py 72 -2.739939 2 C py - 14 1.602708 1 C px 71 1.602708 2 C px - 124 -1.503535 3 Br s 349 1.503535 6 Br s - - Vector 159 Occ=0.000000D+00 E= 4.634562D-01 Symmetry=eu - MO Center= -2.2D-12, -2.0D-12, -1.3D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 4.989032 4 Br s 500 -4.989032 8 Br s - 275 -3.678549 5 Br s 425 3.678549 7 Br s - 14 -2.739939 1 C px 71 -2.739939 2 C px - 216 -1.955077 4 Br px 516 -1.955077 8 Br px - 15 -1.602708 1 C py 72 -1.602708 2 C py - - Vector 160 Occ=0.000000D+00 E= 4.761472D-01 Symmetry=a2u - MO Center= 1.2D-13, 6.7D-13, 2.1D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.920241 1 C s 64 -11.920241 2 C s - 125 -3.632895 3 Br s 200 -3.632895 4 Br s - 275 -3.632895 5 Br s 350 3.632895 6 Br s - 425 3.632895 7 Br s 500 3.632895 8 Br s - 16 -1.289897 1 C pz 73 -1.289897 2 C pz - - Vector 161 Occ=0.000000D+00 E= 4.880303D-01 Symmetry=eu - MO Center= 1.2D-12, 5.2D-14, 7.9D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.493115 5 Br s 425 -1.493115 7 Br s - 18 1.150750 1 C py 75 1.150750 2 C py - 125 -1.142884 3 Br s 350 1.142884 6 Br s - 296 -0.735712 5 Br pz 446 -0.735712 7 Br pz - 292 0.730678 5 Br py 442 0.730678 7 Br py - - Vector 162 Occ=0.000000D+00 E= 4.880303D-01 Symmetry=eu - MO Center= -1.5D-12, -4.7D-14, -2.9D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.521895 4 Br s 500 -1.521895 8 Br s - 17 -1.150750 1 C px 74 -1.150750 2 C px - 125 -1.064256 3 Br s 350 1.064256 6 Br s - 216 -0.751204 4 Br px 221 -0.749893 4 Br pz - 516 -0.751204 8 Br px 521 -0.749893 8 Br pz - - Vector 163 Occ=0.000000D+00 E= 5.081243D-01 Symmetry=a1g - MO Center= 8.5D-13, 1.1D-12, -6.9D-12, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 5.084343 1 C pz 76 -5.084343 2 C pz - 7 4.934978 1 C s 64 4.934978 2 C s - 125 -1.970332 3 Br s 200 -1.970332 4 Br s - 275 -1.970332 5 Br s 350 -1.970332 6 Br s - 425 -1.970332 7 Br s 500 -1.970332 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.313224D-01 Symmetry=eg - MO Center= 4.4D-13, -9.9D-14, 2.5D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 9.019871 1 C py 75 -9.019871 2 C py - 17 -4.209156 1 C px 74 4.209156 2 C px - 125 -3.992643 3 Br s 350 -3.992643 6 Br s - 275 3.253720 5 Br s 425 3.253720 7 Br s - 220 -1.240859 4 Br py 520 1.240859 8 Br py - - Vector 165 Occ=0.000000D+00 E= 5.313224D-01 Symmetry=eg - MO Center= -1.1D-13, 6.8D-14, 3.3D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 9.019871 1 C px 74 -9.019871 2 C px - 18 4.209156 1 C py 75 -4.209156 2 C py - 200 -4.183689 4 Br s 500 -4.183689 8 Br s - 275 2.731771 5 Br s 425 2.731771 7 Br s - 125 1.451918 3 Br s 350 1.451918 6 Br s - - Vector 166 Occ=0.000000D+00 E= 5.342814D-01 Symmetry=a1g - MO Center= 3.2D-13, 1.1D-13, -5.3D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.425513 1 C s 64 4.425513 2 C s - 19 -2.641545 1 C pz 76 2.641545 2 C pz - 6 -1.747013 1 C s 63 -1.747013 2 C s - 16 1.313003 1 C pz 73 -1.313003 2 C pz - 125 -1.264120 3 Br s 200 -1.264120 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.408453D-01 Symmetry=a1u - MO Center= -1.2D-12, -3.1D-12, -3.3D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.546454 4 Br py 294 0.546454 5 Br px - 444 0.546454 7 Br px 520 0.546454 8 Br py - 166 -0.462234 3 Br d 2 391 0.462234 6 Br d 2 - 144 -0.400032 3 Br px 145 -0.400032 3 Br py - 237 -0.400306 4 Br d -2 312 0.400306 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.415940D-01 Symmetry=eg - MO Center= -1.3D-12, 2.4D-13, 3.5D-12, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.307588 1 C px 74 -4.307588 2 C px - 200 -2.163420 4 Br s 500 -2.163420 8 Br s - 125 1.794220 3 Br s 350 1.794220 6 Br s - 221 -0.886740 4 Br pz 521 0.886740 8 Br pz - 146 0.735413 3 Br pz 371 -0.735413 6 Br pz - - Vector 169 Occ=0.000000D+00 E= 5.415940D-01 Symmetry=eg - MO Center= 9.9D-13, 1.5D-13, -4.8D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.307588 1 C py 75 -4.307588 2 C py - 275 2.284945 5 Br s 425 2.284945 7 Br s - 125 -1.462209 3 Br s 350 -1.462209 6 Br s - 296 0.936551 5 Br pz 446 -0.936551 7 Br pz - 200 -0.822736 4 Br s 500 -0.822736 8 Br s - - Vector 170 Occ=0.000000D+00 E= 5.539051D-01 Symmetry=eu - MO Center= 7.4D-13, 9.6D-14, -4.1D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 10.186698 5 Br s 425 -10.186698 7 Br s - 200 -7.465374 4 Br s 500 7.465374 8 Br s - 18 4.603309 1 C py 75 4.603309 2 C py - 15 4.497754 1 C py 72 4.497754 2 C py - 292 3.668902 5 Br py 442 3.668902 7 Br py - - Vector 171 Occ=0.000000D+00 E= 5.539051D-01 Symmetry=eu - MO Center= -1.2D-11, -7.7D-12, -2.4D-11, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.191429 3 Br s 350 -10.191429 6 Br s - 200 -7.452450 4 Br s 500 7.452450 8 Br s - 17 4.603309 1 C px 74 4.603309 2 C px - 14 4.497754 1 C px 71 4.497754 2 C px - 275 -2.738979 5 Br s 425 2.738979 7 Br s - - Vector 172 Occ=0.000000D+00 E= 5.589600D-01 Symmetry=a2g - MO Center= -1.5D-13, 1.0D-12, 3.5D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.834280 4 Br py 294 0.834280 5 Br px - 444 -0.834280 7 Br px 520 -0.834280 8 Br py - 144 -0.610735 3 Br px 145 -0.610735 3 Br py - 369 0.610735 6 Br px 370 0.610735 6 Br py - 166 -0.453306 3 Br d 2 391 -0.453306 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.694805D-01 Symmetry=a2u - MO Center= 6.5D-13, 1.3D-13, 6.8D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.335688 1 C s 64 -17.335688 2 C s - 19 -8.424581 1 C pz 76 -8.424581 2 C pz - 16 -7.812049 1 C pz 73 -7.812049 2 C pz - 125 2.754450 3 Br s 200 2.754450 4 Br s - 275 2.754450 5 Br s 350 -2.754450 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.017266D-01 Symmetry=eg - MO Center= 5.2D-12, 1.5D-11, 2.0D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.393143 4 Br s 500 6.393143 8 Br s - 125 -4.576534 3 Br s 350 -4.576534 6 Br s - 14 -4.116491 1 C px 71 4.116491 2 C px - 17 -3.493899 1 C px 74 3.493899 2 C px - 199 -2.122544 4 Br s 499 -2.122544 8 Br s - - Vector 175 Occ=0.000000D+00 E= 6.017266D-01 Symmetry=eg - MO Center= -1.1D-12, 3.0D-13, 9.3D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.333346 5 Br s 425 6.333346 7 Br s - 125 -4.739903 3 Br s 350 -4.739903 6 Br s - 15 4.116491 1 C py 72 -4.116491 2 C py - 18 3.493899 1 C py 75 -3.493899 2 C py - 274 -2.102691 5 Br s 424 -2.102691 7 Br s - - Vector 176 Occ=0.000000D+00 E= 6.180249D-01 Symmetry=eu - MO Center= 3.0D-13, 1.7D-13, -3.3D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -4.060940 1 C py 75 -4.060940 2 C py - 125 3.867175 3 Br s 350 -3.867175 6 Br s - 17 3.713489 1 C px 74 3.713489 2 C px - 275 -2.083262 5 Br s 425 2.083262 7 Br s - 200 -1.783912 4 Br s 500 1.783912 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.180249D-01 Symmetry=eu - MO Center= -6.3D-12, -5.8D-12, -4.0D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.060940 1 C px 74 4.060940 2 C px - 18 3.713489 1 C py 75 3.713489 2 C py - 200 -3.435486 4 Br s 500 3.435486 8 Br s - 275 3.262656 5 Br s 425 -3.262656 7 Br s - 14 -1.289561 1 C px 71 -1.289561 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.186892D-01 Symmetry=a2u - MO Center= -1.3D-13, 3.3D-13, 8.6D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.737209 1 C s 64 -4.737209 2 C s - 16 4.463993 1 C pz 73 4.463993 2 C pz - 125 -2.902489 3 Br s 200 -2.902489 4 Br s - 275 -2.902489 5 Br s 350 2.902489 6 Br s - 425 2.902489 7 Br s 500 2.902489 8 Br s - - Vector 179 Occ=0.000000D+00 E= 6.300374D-01 Symmetry=a1g - MO Center= 1.4D-11, 6.6D-13, 1.3D-12, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.710512 1 C s 64 10.710512 2 C s - 125 -4.233347 3 Br s 200 -4.233347 4 Br s - 275 -4.233347 5 Br s 350 -4.233347 6 Br s - 425 -4.233347 7 Br s 500 -4.233347 8 Br s - 16 2.261676 1 C pz 73 -2.261676 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.461795D-01 Symmetry=a2u - MO Center= 6.3D-13, -2.3D-13, -1.1D-12, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 18.507476 1 C s 64 -18.507476 2 C s - 16 -6.060237 1 C pz 73 -6.060237 2 C pz - 125 -2.392766 3 Br s 200 -2.392766 4 Br s - 275 -2.392766 5 Br s 350 2.392766 6 Br s - 425 2.392766 7 Br s 500 2.392766 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.202693D-01 Symmetry=eg - MO Center= -6.1D-13, 8.9D-13, 1.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.667413 3 Br s 350 3.667413 6 Br s - 275 -2.403981 5 Br s 425 -2.403981 7 Br s - 31 -1.588833 1 C d -1 88 -1.588833 2 C d -1 - 15 -1.476909 1 C py 72 1.476909 2 C py - 30 1.354583 1 C d -2 87 1.354583 2 C d -2 - - Vector 182 Occ=0.000000D+00 E= 7.202693D-01 Symmetry=eg - MO Center= 3.3D-12, 4.1D-12, 1.0D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.505321 4 Br s 500 3.505321 8 Br s - 275 -2.846824 5 Br s 425 -2.846824 7 Br s - 216 -1.687255 4 Br px 516 1.687255 8 Br px - 33 1.588833 1 C d 1 90 1.588833 2 C d 1 - 14 -1.476909 1 C px 71 1.476909 2 C px - - Vector 183 Occ=0.000000D+00 E= 7.228861D-01 Symmetry=eu - MO Center= -2.5D-12, -9.9D-13, -4.4D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.769084 1 C px 74 0.769084 2 C px - 33 0.531537 1 C d 1 90 -0.531537 2 C d 1 - 125 0.462820 3 Br s 350 -0.462820 6 Br s - 124 -0.445021 3 Br s 349 0.445021 6 Br s - 200 -0.441978 4 Br s 500 0.441978 8 Br s - - Vector 184 Occ=0.000000D+00 E= 7.228861D-01 Symmetry=eu - MO Center= 8.9D-13, -1.4D-12, 4.1D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.769084 1 C py 75 0.769084 2 C py - 31 -0.531537 1 C d -1 88 0.531537 2 C d -1 - 275 0.522386 5 Br s 425 -0.522386 7 Br s - 274 -0.502296 5 Br s 424 0.502296 7 Br s - 314 0.443357 5 Br d 0 464 -0.443357 7 Br d 0 - - Vector 185 Occ=0.000000D+00 E= 7.446650D-01 Symmetry=a2u - MO Center= -1.5D-12, -1.1D-12, -8.5D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.980308 1 C s 64 -5.980308 2 C s - 16 -4.288099 1 C pz 73 -4.288099 2 C pz - 6 2.453026 1 C s 63 -2.453026 2 C s - 32 2.365440 1 C d 0 89 -2.365440 2 C d 0 - 19 -0.890161 1 C pz 76 -0.890161 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.484447D-01 Symmetry=a1g - MO Center= 1.6D-12, -9.1D-13, 1.6D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.220808 1 C s 64 4.220808 2 C s - 125 -1.729491 3 Br s 200 -1.729491 4 Br s - 275 -1.729491 5 Br s 350 -1.729491 6 Br s - 425 -1.729491 7 Br s 500 -1.729491 8 Br s - 32 -1.481114 1 C d 0 89 -1.481114 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.934473D-01 Symmetry=eu - MO Center= 2.7D-13, 5.1D-14, -4.6D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.398234 5 Br s 425 -2.398234 7 Br s - 15 2.248243 1 C py 72 2.248243 2 C py - 292 1.293550 5 Br py 442 1.293550 7 Br py - 18 1.251471 1 C py 75 1.251471 2 C py - 200 -1.254904 4 Br s 500 1.254904 8 Br s - - Vector 188 Occ=0.000000D+00 E= 7.934473D-01 Symmetry=eu - MO Center= 6.6D-13, 1.0D-12, -3.2D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.248243 1 C px 71 2.248243 2 C px - 125 2.109140 3 Br s 350 -2.109140 6 Br s - 200 -2.044724 4 Br s 500 2.044724 8 Br s - 17 1.251471 1 C px 74 1.251471 2 C px - 33 -1.117358 1 C d 1 90 1.117358 2 C d 1 - - Vector 189 Occ=0.000000D+00 E= 8.268504D-01 Symmetry=eg - MO Center= -1.8D-13, -3.8D-13, 1.4D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.251145 3 Br s 350 3.251145 6 Br s - 14 2.142136 1 C px 71 -2.142136 2 C px - 17 1.964100 1 C px 74 -1.964100 2 C px - 15 -1.940796 1 C py 72 1.940796 2 C py - 18 -1.779493 1 C py 75 1.779493 2 C py - - Vector 190 Occ=0.000000D+00 E= 8.268504D-01 Symmetry=eg - MO Center= 1.2D-13, 1.4D-13, 6.2D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.895735 5 Br s 425 -2.895735 7 Br s - 200 2.735413 4 Br s 500 2.735413 8 Br s - 15 -2.142136 1 C py 72 2.142136 2 C py - 18 -1.964100 1 C py 75 1.964100 2 C py - 14 -1.940796 1 C px 71 1.940796 2 C px - - Vector 191 Occ=0.000000D+00 E= 8.757600D-01 Symmetry=a2u - MO Center= 4.9D-13, 2.9D-13, 5.6D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.330717 1 C pz 73 10.330717 2 C pz - 7 -8.999636 1 C s 64 8.999636 2 C s - 32 -3.015827 1 C d 0 89 3.015827 2 C d 0 - 6 -2.834597 1 C s 63 2.834597 2 C s - 19 2.536487 1 C pz 76 2.536487 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.884076D-01 Symmetry=a1g - MO Center= 1.9D-13, 1.5D-13, -1.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.370029 1 C s 64 2.370029 2 C s - 19 1.450366 1 C pz 76 -1.450366 2 C pz - 16 1.213785 1 C pz 73 -1.213785 2 C pz - 125 -1.048139 3 Br s 200 -1.048139 4 Br s - 275 -1.048139 5 Br s 350 -1.048139 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.935245D-01 Symmetry=a1u - MO Center= 1.1D-13, -1.5D-13, -5.6D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.594617 4 Br py 291 0.594617 5 Br px - 441 0.594617 7 Br px 517 0.594617 8 Br py - 214 -0.529562 4 Br py 288 -0.529562 5 Br px - 438 -0.529562 7 Br px 514 -0.529562 8 Br py - 141 -0.435290 3 Br px 142 -0.435290 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.059361D-01 Symmetry=eu - MO Center= -2.8D-13, 2.1D-12, -6.1D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.540545 3 Br s 350 -1.540545 6 Br s - 200 -1.487356 4 Br s 500 1.487356 8 Br s - 14 1.324644 1 C px 71 1.324644 2 C px - 30 1.166383 1 C d -2 87 -1.166383 2 C d -2 - 143 -0.770299 3 Br pz 368 -0.770299 6 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.059361D-01 Symmetry=eu - MO Center= -4.8D-14, 1.5D-13, -7.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.748159 5 Br s 425 -1.748159 7 Br s - 15 1.324644 1 C py 72 1.324644 2 C py - 34 1.166383 1 C d 2 91 -1.166383 2 C d 2 - 200 -0.920143 4 Br s 500 0.920143 8 Br s - 293 -0.874110 5 Br pz 443 -0.874110 7 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.099331D-01 Symmetry=eg - MO Center= -4.4D-13, -1.9D-12, 6.2D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.404261 1 C px 74 -1.404261 2 C px - 291 0.918553 5 Br px 441 -0.918553 7 Br px - 288 -0.836169 5 Br px 438 0.836169 7 Br px - 218 0.666305 4 Br pz 518 -0.666305 8 Br pz - 143 -0.645711 3 Br pz 368 0.645711 6 Br pz - - Vector 197 Occ=0.000000D+00 E= 9.099331D-01 Symmetry=eg - MO Center= 1.3D-12, -3.6D-13, 4.0D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.404261 1 C py 75 -1.404261 2 C py - 217 0.799730 4 Br py 517 -0.799730 8 Br py - 293 -0.757493 5 Br pz 443 0.757493 7 Br pz - 214 -0.709166 4 Br py 514 0.709166 8 Br py - 275 0.612309 5 Br s 425 0.612309 7 Br s - - Vector 198 Occ=0.000000D+00 E= 9.336001D-01 Symmetry=eu - MO Center= -2.3D-13, 4.6D-13, 2.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.684981 3 Br s 350 -0.684981 6 Br s - 143 0.600370 3 Br pz 368 0.600370 6 Br pz - 140 -0.595036 3 Br pz 365 -0.595036 6 Br pz - 291 -0.482578 5 Br px 441 -0.482578 7 Br px - 217 0.446817 4 Br py 517 0.446817 8 Br py - - Vector 199 Occ=0.000000D+00 E= 9.336001D-01 Symmetry=eu - MO Center= -1.3D-13, -4.8D-14, 1.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.633603 5 Br s 425 -0.633603 7 Br s - 200 -0.552820 4 Br s 293 0.555338 5 Br pz - 443 0.555338 7 Br pz 290 -0.550404 5 Br pz - 440 -0.550404 7 Br pz 500 0.552820 8 Br s - 218 -0.484533 4 Br pz 518 -0.484533 8 Br pz - - Vector 200 Occ=0.000000D+00 E= 9.433197D-01 Symmetry=a2u - MO Center= -5.2D-13, -4.8D-13, -1.5D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 19.063605 1 C pz 73 19.063605 2 C pz - 7 -16.757848 1 C s 64 16.757848 2 C s - 6 -6.241559 1 C s 63 6.241559 2 C s - 32 -5.552524 1 C d 0 89 5.552524 2 C d 0 - 19 2.490291 1 C pz 76 2.490291 2 C pz - - Vector 201 Occ=0.000000D+00 E= 9.495748D-01 Symmetry=eg - MO Center= -1.1D-12, -6.5D-13, -1.0D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.676661 1 C px 71 -6.676661 2 C px - 17 -5.105133 1 C px 74 5.105133 2 C px - 33 1.820231 1 C d 1 90 1.820231 2 C d 1 - 30 1.589532 1 C d -2 87 1.589532 2 C d -2 - 15 -1.546213 1 C py 72 1.546213 2 C py - - Vector 202 Occ=0.000000D+00 E= 9.495748D-01 Symmetry=eg - MO Center= -3.8D-13, 1.0D-14, -4.8D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.676661 1 C py 72 -6.676661 2 C py - 18 -5.105133 1 C py 75 5.105133 2 C py - 31 -1.820231 1 C d -1 88 -1.820231 2 C d -1 - 34 1.589532 1 C d 2 91 1.589532 2 C d 2 - 292 1.590512 5 Br py 442 -1.590512 7 Br py - - Vector 203 Occ=0.000000D+00 E= 9.536069D-01 Symmetry=a1g - MO Center= 3.8D-13, 2.1D-13, 1.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.772337 1 C s 64 2.772337 2 C s - 16 1.685340 1 C pz 73 -1.685340 2 C pz - 6 1.573748 1 C s 63 1.573748 2 C s - 125 -1.215805 3 Br s 200 -1.215805 4 Br s - 275 -1.215805 5 Br s 350 -1.215805 6 Br s - - Vector 204 Occ=0.000000D+00 E= 1.004818D+00 Symmetry=eg - MO Center= -5.3D-13, -1.9D-13, -3.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.455015 1 C px 74 -1.455015 2 C px - 291 -0.809609 5 Br px 441 0.809609 7 Br px - 14 -0.778843 1 C px 71 0.778843 2 C px - 141 -0.670912 3 Br px 366 0.670912 6 Br px - 288 0.600070 5 Br px 438 -0.600070 7 Br px - - Vector 205 Occ=0.000000D+00 E= 1.004818D+00 Symmetry=eg - MO Center= -4.1D-13, -4.5D-15, 2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.455015 1 C py 75 -1.455015 2 C py - 217 -0.822469 4 Br py 517 0.822469 8 Br py - 15 -0.778843 1 C py 72 0.778843 2 C py - 142 -0.645191 3 Br py 367 0.645191 6 Br py - 214 0.611645 4 Br py 514 -0.611645 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.026038D+00 Symmetry=a1u - MO Center= 1.1D-13, -9.8D-14, -1.5D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.498931 4 Br py 291 0.498931 5 Br px - 441 0.498931 7 Br px 517 0.498931 8 Br py - 214 -0.423433 4 Br py 288 -0.423433 5 Br px - 438 -0.423433 7 Br px 514 -0.423433 8 Br py - 141 -0.365243 3 Br px 142 -0.365243 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.042988D+00 Symmetry=a2g - MO Center= -2.1D-13, -2.9D-13, 9.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.634537 4 Br py 291 0.634537 5 Br px - 441 -0.634537 7 Br px 517 -0.634537 8 Br py - 214 -0.553010 4 Br py 288 -0.553010 5 Br px - 438 0.553010 7 Br px 514 0.553010 8 Br py - 141 -0.464513 3 Br px 142 -0.464513 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.047994D+00 Symmetry=eu - MO Center= -5.8D-14, -2.3D-13, 3.5D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.625313 1 C px 71 1.625313 2 C px - 216 1.451024 4 Br px 516 1.451024 8 Br px - 200 -1.380571 4 Br s 500 1.380571 8 Br s - 15 1.289013 1 C py 72 1.289013 2 C py - 292 1.282839 5 Br py 442 1.282839 7 Br py - - Vector 209 Occ=0.000000D+00 E= 1.047994D+00 Symmetry=eu - MO Center= 3.3D-13, -2.7D-13, -2.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.625313 1 C py 72 1.625313 2 C py - 125 -1.494572 3 Br s 350 1.494572 6 Br s - 14 -1.289013 1 C px 71 -1.289013 2 C px - 141 -1.149843 3 Br px 366 -1.149843 6 Br px - 142 1.116824 3 Br py 367 1.116824 6 Br py - - Vector 210 Occ=0.000000D+00 E= 1.070451D+00 Symmetry=eg - MO Center= -2.7D-12, -7.5D-13, -3.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.857900 1 C px 71 -2.857900 2 C px - 200 -1.784505 4 Br s 216 1.778960 4 Br px - 500 -1.784505 8 Br s 516 -1.778960 8 Br px - 275 0.968355 5 Br s 425 0.968355 7 Br s - 292 0.931840 5 Br py 442 -0.931840 7 Br py - - Vector 211 Occ=0.000000D+00 E= 1.070451D+00 Symmetry=eg - MO Center= 2.0D-13, -2.0D-12, -2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.857900 1 C py 72 -2.857900 2 C py - 125 -1.589364 3 Br s 350 -1.589364 6 Br s - 292 1.520845 5 Br py 442 -1.520845 7 Br py - 275 1.501488 5 Br s 425 1.501488 7 Br s - 142 1.212591 3 Br py 367 -1.212591 6 Br py - - Vector 212 Occ=0.000000D+00 E= 1.075484D+00 Symmetry=a1u - MO Center= 4.6D-13, -9.3D-13, -8.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.388107 4 Br py 291 -0.388107 5 Br px - 441 -0.388107 7 Br px 517 -0.388107 8 Br py - 214 0.365207 4 Br py 288 0.365207 5 Br px - 438 0.365207 7 Br px 514 0.365207 8 Br py - 141 0.284114 3 Br px 142 0.284114 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.081155D+00 Symmetry=eu - MO Center= 2.3D-13, 2.2D-12, 1.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.565873 3 Br s 350 -2.565873 6 Br s - 14 2.500531 1 C px 71 2.500531 2 C px - 15 -1.704372 1 C py 72 -1.704372 2 C py - 200 -1.703672 4 Br s 500 1.703672 8 Br s - 30 1.244466 1 C d -2 87 -1.244466 2 C d -2 - - Vector 214 Occ=0.000000D+00 E= 1.081155D+00 Symmetry=eu - MO Center= 1.7D-12, 5.1D-13, 1.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.500531 1 C py 72 2.500531 2 C py - 275 2.465023 5 Br s 425 -2.465023 7 Br s - 200 -1.979200 4 Br s 500 1.979200 8 Br s - 14 1.704372 1 C px 71 1.704372 2 C px - 292 1.625455 5 Br py 442 1.625455 7 Br py - - Vector 215 Occ=0.000000D+00 E= 1.085149D+00 Symmetry=a1g - MO Center= -5.1D-13, 4.9D-13, -3.6D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.981604 1 C s 64 2.981604 2 C s - 19 -1.768186 1 C pz 76 1.768186 2 C pz - 143 1.395872 3 Br pz 218 1.395872 4 Br pz - 293 1.395872 5 Br pz 368 -1.395872 6 Br pz - 443 -1.395872 7 Br pz 518 -1.395872 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.104534D+00 Symmetry=a2g - MO Center= 2.5D-14, -3.4D-14, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.382769 3 Br f 2 404 -0.382769 6 Br f 2 - 250 0.331488 4 Br f -2 325 -0.331488 5 Br f -2 - 475 0.331488 7 Br f -2 550 -0.331488 8 Br f -2 - 251 -0.192068 4 Br f -1 254 -0.191385 4 Br f 2 - 328 0.192068 5 Br f 1 329 -0.191385 5 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.110445D+00 Symmetry=eg - MO Center= 2.7D-13, 3.5D-13, -1.9D-14, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.560361 1 C px 71 -3.560361 2 C px - 200 -2.559017 4 Br s 500 -2.559017 8 Br s - 216 2.184072 4 Br px 516 -2.184072 8 Br px - 218 1.584057 4 Br pz 518 -1.584057 8 Br pz - 275 1.468883 5 Br s 425 1.468883 7 Br s - - Vector 218 Occ=0.000000D+00 E= 1.110445D+00 Symmetry=eg - MO Center= 1.4D-13, 2.5D-13, 5.9D-14, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.560361 1 C py 72 -3.560361 2 C py - 125 -2.325509 3 Br s 350 -2.325509 6 Br s - 275 2.106838 5 Br s 425 2.106838 7 Br s - 292 1.851965 5 Br py 442 -1.851965 7 Br py - 142 1.554914 3 Br py 367 -1.554914 6 Br py - - Vector 219 Occ=0.000000D+00 E= 1.136618D+00 Symmetry=eu - MO Center= 5.5D-13, 1.9D-13, -3.9D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 4.236340 4 Br s 500 -4.236340 8 Br s - 275 -3.790080 5 Br s 425 3.790080 7 Br s - 14 -2.282946 1 C px 71 -2.282946 2 C px - 216 -2.125288 4 Br px 516 -2.125288 8 Br px - 17 -2.108527 1 C px 74 -2.108527 2 C px - - Vector 220 Occ=0.000000D+00 E= 1.136618D+00 Symmetry=eu - MO Center= -4.3D-13, 6.7D-13, -4.3D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.634056 3 Br s 350 -4.634056 6 Br s - 275 -2.703500 5 Br s 425 2.703500 7 Br s - 15 -2.282946 1 C py 72 -2.282946 2 C py - 18 -2.108527 1 C py 75 -2.108527 2 C py - 200 -1.930555 4 Br s 500 1.930555 8 Br s - - Vector 221 Occ=0.000000D+00 E= 1.137776D+00 Symmetry=a2u - MO Center= 4.0D-14, -2.7D-13, 2.0D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.479865 1 C pz 73 8.479865 2 C pz - 7 -3.271309 1 C s 64 3.271309 2 C s - 6 -2.826657 1 C s 63 2.826657 2 C s - 32 -2.761118 1 C d 0 89 2.761118 2 C d 0 - 143 1.212617 3 Br pz 218 1.212617 4 Br pz - - Vector 222 Occ=0.000000D+00 E= 1.164754D+00 Symmetry=a2g - MO Center= -2.5D-12, -6.9D-13, -1.7D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.440471 4 Br py 291 0.440471 5 Br px - 441 -0.440471 7 Br px 517 -0.440471 8 Br py - 214 -0.371592 4 Br py 288 -0.371592 5 Br px - 438 0.371592 7 Br px 514 0.371592 8 Br py - 141 -0.322447 3 Br px 142 -0.322447 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.171754D+00 Symmetry=eg - MO Center= 5.2D-13, -2.0D-13, 2.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.103600 1 C py 75 -3.103600 2 C py - 125 -2.421090 3 Br s 350 -2.421090 6 Br s - 275 1.944359 5 Br s 425 1.944359 7 Br s - 17 -1.494391 1 C px 74 1.494391 2 C px - 217 -1.062080 4 Br py 517 1.062080 8 Br py - - Vector 224 Occ=0.000000D+00 E= 1.171754D+00 Symmetry=eg - MO Center= -7.4D-14, -3.2D-13, 4.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.103600 1 C px 74 -3.103600 2 C px - 200 -2.520393 4 Br s 500 -2.520393 8 Br s - 275 1.673057 5 Br s 425 1.673057 7 Br s - 18 1.494391 1 C py 75 -1.494391 2 C py - 216 1.072363 4 Br px 516 -1.072363 8 Br px - - Vector 225 Occ=0.000000D+00 E= 1.174534D+00 Symmetry=eu - MO Center= -5.2D-12, -5.4D-12, 1.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.979242 1 C px 71 2.979242 2 C px - 216 2.250402 4 Br px 516 2.250402 8 Br px - 15 2.068134 1 C py 72 2.068134 2 C py - 292 1.831475 5 Br py 442 1.831475 7 Br py - 34 1.549359 1 C d 2 91 -1.549359 2 C d 2 - - Vector 226 Occ=0.000000D+00 E= 1.174534D+00 Symmetry=eu - MO Center= 2.2D-12, 1.5D-12, 2.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.979242 1 C py 72 2.979242 2 C py - 14 -2.068134 1 C px 71 -2.068134 2 C px - 141 -1.726300 3 Br px 366 -1.726300 6 Br px - 142 1.710973 3 Br py 367 1.710973 6 Br py - 30 -1.549359 1 C d -2 87 1.549359 2 C d -2 - - Vector 227 Occ=0.000000D+00 E= 1.201688D+00 Symmetry=eg - MO Center= 1.1D-12, 4.1D-12, 1.7D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.263846 1 C py 72 -3.263846 2 C py - 125 -3.198534 3 Br s 350 -3.198534 6 Br s - 275 2.382019 5 Br s 425 2.382019 7 Br s - 292 1.893440 5 Br py 442 -1.893440 7 Br py - 18 1.861153 1 C py 75 -1.861153 2 C py - - Vector 228 Occ=0.000000D+00 E= 1.201688D+00 Symmetry=eg - MO Center= 2.1D-12, -4.8D-13, -7.9D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.263846 1 C px 71 -3.263846 2 C px - 200 -3.221934 4 Br s 500 -3.221934 8 Br s - 216 2.543098 4 Br px 516 -2.543098 8 Br px - 275 2.318090 5 Br s 425 2.318090 7 Br s - 17 1.861153 1 C px 74 -1.861153 2 C px - - Vector 229 Occ=0.000000D+00 E= 1.205914D+00 Symmetry=eu - MO Center= 5.2D-13, 1.6D-13, 9.2D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.249656 1 C px 71 4.249656 2 C px - 200 -3.489873 4 Br s 500 3.489873 8 Br s - 216 2.710506 4 Br px 516 2.710506 8 Br px - 275 2.241005 5 Br s 425 -2.241005 7 Br s - 15 1.920681 1 C py 72 1.920681 2 C py - - Vector 230 Occ=0.000000D+00 E= 1.205914D+00 Symmetry=eu - MO Center= 2.5D-14, 4.9D-14, 3.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.249656 1 C py 72 4.249656 2 C py - 125 -3.308724 3 Br s 350 3.308724 6 Br s - 275 2.735914 5 Br s 425 -2.735914 7 Br s - 292 2.226167 5 Br py 442 2.226167 7 Br py - 142 2.024611 3 Br py 367 2.024611 6 Br py - - Vector 231 Occ=0.000000D+00 E= 1.226865D+00 Symmetry=a1g - MO Center= -6.6D-12, -1.2D-12, 2.3D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.153316 1 C s 64 11.153316 2 C s - 125 -4.536172 3 Br s 200 -4.536172 4 Br s - 275 -4.536172 5 Br s 350 -4.536172 6 Br s - 425 -4.536172 7 Br s 500 -4.536172 8 Br s - 216 3.438927 4 Br px 292 -3.438927 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.248895D+00 Symmetry=a2u - MO Center= 1.7D-13, 4.8D-14, -1.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.623293 1 C pz 73 7.623293 2 C pz - 32 -2.480915 1 C d 0 89 2.480915 2 C d 0 - 6 -2.279234 1 C s 63 2.279234 2 C s - 19 -1.791795 1 C pz 76 -1.791795 2 C pz - 216 1.577962 4 Br px 292 -1.577962 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.253300D+00 Symmetry=a2g - MO Center= -8.5D-12, 2.5D-12, -5.6D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.944200 4 Br py 291 0.944200 5 Br px - 441 -0.944200 7 Br px 517 -0.944200 8 Br py - 214 -0.769295 4 Br py 288 -0.769295 5 Br px - 438 0.769295 7 Br px 514 0.769295 8 Br py - 141 -0.691202 3 Br px 142 -0.691202 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.256148D+00 Symmetry=eu - MO Center= 7.3D-13, -2.6D-11, -8.8D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.364486 1 C px 71 7.364486 2 C px - 125 5.497769 3 Br s 350 -5.497769 6 Br s - 15 -5.122057 1 C py 72 -5.122057 2 C py - 30 3.661825 1 C d -2 87 -3.661825 2 C d -2 - 200 -3.603939 4 Br s 500 3.603939 8 Br s - - Vector 235 Occ=0.000000D+00 E= 1.256148D+00 Symmetry=eu - MO Center= -1.4D-11, -3.4D-12, -3.2D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.364486 1 C py 72 7.364486 2 C py - 275 5.254873 5 Br s 425 -5.254873 7 Br s - 14 5.122057 1 C px 71 5.122057 2 C px - 292 4.620571 5 Br py 442 4.620571 7 Br py - 200 -4.267542 4 Br s 500 4.267542 8 Br s - - Vector 236 Occ=0.000000D+00 E= 1.256720D+00 Symmetry=a1u - MO Center= -3.4D-12, 9.5D-13, 5.7D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.838082 4 Br py 291 0.838082 5 Br px - 441 0.838082 7 Br px 517 0.838082 8 Br py - 214 -0.691829 4 Br py 288 -0.691829 5 Br px - 438 -0.691829 7 Br px 514 -0.691829 8 Br py - 141 -0.613519 3 Br px 142 -0.613519 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.266540D+00 Symmetry=eg - MO Center= 2.5D-11, 2.3D-11, 1.3D-10, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.790929 1 C px 71 -5.790929 2 C px - 200 -4.674311 4 Br s 500 -4.674311 8 Br s - 125 3.720604 3 Br s 350 3.720604 6 Br s - 216 3.087384 4 Br px 516 -3.087384 8 Br px - 142 -2.201802 3 Br py 367 2.201802 6 Br py - - Vector 238 Occ=0.000000D+00 E= 1.266540D+00 Symmetry=eg - MO Center= 2.5D-12, 2.5D-12, -6.3D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.790929 1 C py 72 -5.790929 2 C py - 275 4.846807 5 Br s 425 4.846807 7 Br s - 125 -3.249338 3 Br s 350 -3.249338 6 Br s - 292 3.230178 5 Br py 442 -3.230178 7 Br py - 141 -2.021971 3 Br px 366 2.021971 6 Br px - - Vector 239 Occ=0.000000D+00 E= 1.288068D+00 Symmetry=a1g - MO Center= -1.1D-12, -4.5D-14, -7.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.342885 1 C s 63 1.342885 2 C s - 7 -0.774040 1 C s 64 -0.774040 2 C s - 13 0.464142 1 C pz 70 -0.464142 2 C pz - 216 0.360669 4 Br px 292 -0.360669 5 Br py - 442 0.360669 7 Br py 516 -0.360669 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.317142D+00 Symmetry=eg - MO Center= -4.0D-12, -2.4D-12, -3.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.669577 4 Br s 500 3.669577 8 Br s - 17 -2.957163 1 C px 74 2.957163 2 C px - 216 -2.800975 4 Br px 516 2.800975 8 Br px - 14 -2.528004 1 C px 71 2.528004 2 C px - 275 -2.288967 5 Br s 425 -2.288967 7 Br s - - Vector 241 Occ=0.000000D+00 E= 1.317142D+00 Symmetry=eg - MO Center= 4.9D-13, 2.3D-13, 4.4D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.440167 3 Br s 350 3.440167 6 Br s - 18 -2.957163 1 C py 75 2.957163 2 C py - 275 -2.915727 5 Br s 425 -2.915727 7 Br s - 15 -2.528004 1 C py 72 2.528004 2 C py - 292 -2.103584 5 Br py 442 2.103584 7 Br py - - Vector 242 Occ=0.000000D+00 E= 1.333696D+00 Symmetry=a2u - MO Center= 1.1D-12, 3.3D-13, 1.3D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.865499 1 C s 64 -4.865499 2 C s - 6 -1.126015 1 C s 63 1.126015 2 C s - 125 -0.480829 3 Br s 200 -0.480829 4 Br s - 275 -0.480829 5 Br s 350 0.480829 6 Br s - 425 0.480829 7 Br s 500 0.480829 8 Br s - - Vector 243 Occ=0.000000D+00 E= 1.373940D+00 Symmetry=eu - MO Center= -9.1D-14, 7.4D-14, 1.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.070768 3 Br s 350 -2.070768 6 Br s - 143 -1.412549 3 Br pz 200 -1.415943 4 Br s - 368 -1.412549 6 Br pz 500 1.415943 8 Br s - 17 1.192703 1 C px 74 1.192703 2 C px - 14 0.961254 1 C px 71 0.961254 2 C px - - Vector 244 Occ=0.000000D+00 E= 1.373940D+00 Symmetry=eu - MO Center= 7.8D-14, 3.8D-14, 2.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.013054 5 Br s 425 -2.013054 7 Br s - 200 -1.573622 4 Br s 500 1.573622 8 Br s - 293 -1.373180 5 Br pz 443 -1.373180 7 Br pz - 18 1.192703 1 C py 75 1.192703 2 C py - 218 1.073427 4 Br pz 518 1.073427 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.400246D+00 Symmetry=a1g - MO Center= 5.0D-13, -4.2D-13, 3.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.693396 1 C s 64 6.693396 2 C s - 6 3.240569 1 C s 63 3.240569 2 C s - 16 3.114563 1 C pz 73 -3.114563 2 C pz - 125 -2.910833 3 Br s 200 -2.910833 4 Br s - 275 -2.910833 5 Br s 350 -2.910833 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.430324D+00 Symmetry=eg - MO Center= -7.3D-14, 3.6D-14, 2.7D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.335410 1 C px 71 -5.335410 2 C px - 17 -4.067969 1 C px 74 4.067969 2 C px - 33 2.927639 1 C d 1 90 2.927639 2 C d 1 - 240 0.848534 4 Br d 1 540 0.848534 8 Br d 1 - 15 0.807644 1 C py 72 -0.807644 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.430324D+00 Symmetry=eg - MO Center= 1.4D-13, -2.8D-12, 1.0D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.335410 1 C py 72 -5.335410 2 C py - 18 -4.067969 1 C py 75 4.067969 2 C py - 31 -2.927639 1 C d -1 88 -2.927639 2 C d -1 - 14 -0.807644 1 C px 71 0.807644 2 C px - 313 -0.766839 5 Br d -1 463 -0.766839 7 Br d -1 - - Vector 248 Occ=0.000000D+00 E= 1.436736D+00 Symmetry=a2u - MO Center= 4.1D-13, 3.3D-12, -1.3D-11, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 26.258035 1 C s 64 -26.258035 2 C s - 16 -5.278017 1 C pz 73 -5.278017 2 C pz - 125 -4.432690 3 Br s 200 -4.432690 4 Br s - 275 -4.432690 5 Br s 350 4.432690 6 Br s - 425 4.432690 7 Br s 500 4.432690 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.437157D+00 Symmetry=eu - MO Center= 1.7D-13, 1.2D-13, -1.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.224808 1 C d 2 91 -1.224808 2 C d 2 - 166 0.811748 3 Br d 2 391 -0.811748 6 Br d 2 - 200 0.797307 4 Br s 500 -0.797307 8 Br s - 17 -0.756846 1 C px 74 -0.756846 2 C px - 275 -0.759312 5 Br s 425 0.759312 7 Br s - - Vector 250 Occ=0.000000D+00 E= 1.437157D+00 Symmetry=eu - MO Center= -3.5D-13, -3.1D-13, -1.0D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.224808 1 C d -2 87 -1.224808 2 C d -2 - 125 -0.898714 3 Br s 350 0.898714 6 Br s - 18 0.756846 1 C py 75 0.756846 2 C py - 17 -0.695446 1 C px 74 -0.695446 2 C px - 217 -0.654456 4 Br py 517 -0.654456 8 Br py - - Vector 251 Occ=0.000000D+00 E= 1.462130D+00 Symmetry=a2u - MO Center= -2.8D-13, -2.2D-16, -1.9D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.784241 1 C s 64 -3.784241 2 C s - 16 -3.182913 1 C pz 73 -3.182913 2 C pz - 32 2.384886 1 C d 0 89 -2.384886 2 C d 0 - 19 -2.215492 1 C pz 76 -2.215492 2 C pz - 6 2.068575 1 C s 63 -2.068575 2 C s - - Vector 252 Occ=0.000000D+00 E= 1.467704D+00 Symmetry=a1u - MO Center= -4.3D-13, -1.8D-13, -1.9D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.571989 4 Br d -1 310 -0.571989 5 Br d 1 - 460 0.571989 7 Br d 1 533 -0.571989 8 Br d -1 - 158 -0.418725 3 Br d -1 160 0.418725 3 Br d 1 - 383 0.418725 6 Br d -1 385 -0.418725 6 Br d 1 - 238 -0.410668 4 Br d -1 315 0.410668 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.495870D+00 Symmetry=a1g - MO Center= 2.6D-14, 5.2D-15, 2.3D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.323321 1 C s 64 2.323321 2 C s - 19 -1.966788 1 C pz 76 1.966788 2 C pz - 16 1.415157 1 C pz 73 -1.415157 2 C pz - 32 0.828573 1 C d 0 89 0.828573 2 C d 0 - 125 -0.751719 3 Br s 200 -0.751719 4 Br s - - Vector 254 Occ=0.000000D+00 E= 1.513605D+00 Symmetry=eu - MO Center= 3.2D-12, 3.5D-13, 2.2D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 13.317964 3 Br s 350 -13.317964 6 Br s - 200 -9.714449 4 Br s 500 9.714449 8 Br s - 14 8.564981 1 C px 71 8.564981 2 C px - 142 -5.951468 3 Br py 367 -5.951468 6 Br py - 141 5.886427 3 Br px 216 5.864752 4 Br px - - Vector 255 Occ=0.000000D+00 E= 1.513605D+00 Symmetry=eu - MO Center= 1.7D-12, 2.0D-12, -2.1D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 13.297770 5 Br s 425 -13.297770 7 Br s - 200 -9.769620 4 Br s 500 9.769620 8 Br s - 15 8.564981 1 C py 72 8.564981 2 C py - 292 8.085330 5 Br py 442 8.085330 7 Br py - 216 5.963983 4 Br px 516 5.963983 8 Br px - - Vector 256 Occ=0.000000D+00 E= 1.537219D+00 Symmetry=eu - MO Center= 5.2D-14, -8.8D-14, 2.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.796904 4 Br s 500 -2.796904 8 Br s - 275 -2.605781 5 Br s 425 2.605781 7 Br s - 216 -1.750372 4 Br px 516 -1.750372 8 Br px - 292 -1.629502 5 Br py 442 -1.629502 7 Br py - 14 -1.572738 1 C px 71 -1.572738 2 C px - - Vector 257 Occ=0.000000D+00 E= 1.537219D+00 Symmetry=eu - MO Center= 3.7D-13, -5.9D-14, 2.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.119242 3 Br s 350 -3.119242 6 Br s - 275 -1.725139 5 Br s 425 1.725139 7 Br s - 15 -1.572738 1 C py 72 -1.572738 2 C py - 141 1.430856 3 Br px 142 -1.433942 3 Br py - 366 1.430856 6 Br px 367 -1.433942 6 Br py - - Vector 258 Occ=0.000000D+00 E= 1.540152D+00 Symmetry=a1g - MO Center= 2.1D-14, -1.7D-13, -1.3D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.702329 1 C s 63 1.702329 2 C s - 7 -1.365378 1 C s 64 -1.365378 2 C s - 159 -0.586406 3 Br d 0 234 -0.586406 4 Br d 0 - 309 -0.586406 5 Br d 0 384 -0.586406 6 Br d 0 - 459 -0.586406 7 Br d 0 534 -0.586406 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.556498D+00 Symmetry=eg - MO Center= 6.4D-13, 5.9D-14, 1.2D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.114077 1 C px 74 -5.114077 2 C px - 200 -3.935648 4 Br s 500 -3.935648 8 Br s - 33 -3.829665 1 C d 1 90 -3.829665 2 C d 1 - 125 3.600067 3 Br s 350 3.600067 6 Br s - 216 2.041327 4 Br px 516 -2.041327 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.556498D+00 Symmetry=eg - MO Center= -1.2D-14, -2.8D-14, -5.3D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.114077 1 C py 75 -5.114077 2 C py - 275 4.350747 5 Br s 425 4.350747 7 Br s - 31 3.829665 1 C d -1 88 3.829665 2 C d -1 - 125 -2.465995 3 Br s 350 -2.465995 6 Br s - 292 2.365561 5 Br py 442 -2.365561 7 Br py - - Vector 261 Occ=0.000000D+00 E= 1.576887D+00 Symmetry=eu - MO Center= 2.5D-13, 3.3D-13, 1.6D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.173522 5 Br s 425 -2.173522 7 Br s - 200 -1.683299 4 Br s 500 1.683299 8 Br s - 15 1.471355 1 C py 72 1.471355 2 C py - 292 1.193759 5 Br py 442 1.193759 7 Br py - 274 -1.157289 5 Br s 424 1.157289 7 Br s - - Vector 262 Occ=0.000000D+00 E= 1.576887D+00 Symmetry=eu - MO Center= -4.1D-15, 9.8D-14, 1.8D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.226737 3 Br s 350 -2.226737 6 Br s - 200 -1.537914 4 Br s 500 1.537914 8 Br s - 14 1.471355 1 C px 71 1.471355 2 C px - 124 -1.185624 3 Br s 349 1.185624 6 Br s - 291 -1.010047 5 Br px 441 -1.010047 7 Br px - - Vector 263 Occ=0.000000D+00 E= 1.582696D+00 Symmetry=a2u - MO Center= -2.7D-12, 1.0D-13, 6.6D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.573669 1 C s 64 -17.573669 2 C s - 6 5.073266 1 C s 63 -5.073266 2 C s - 16 -4.039119 1 C pz 73 -4.039119 2 C pz - 125 -3.178603 3 Br s 200 -3.178603 4 Br s - 275 -3.178603 5 Br s 350 3.178603 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.589175D+00 Symmetry=eg - MO Center= -3.7D-13, -4.8D-13, -1.5D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.249498 4 Br s 500 1.249498 8 Br s - 275 -1.190394 5 Br s 425 -1.190394 7 Br s - 14 -1.111004 1 C px 71 1.111004 2 C px - 15 -1.021528 1 C py 72 1.021528 2 C py - 216 -0.886503 4 Br px 516 0.886503 8 Br px - - Vector 265 Occ=0.000000D+00 E= 1.589175D+00 Symmetry=eg - MO Center= -4.2D-13, 4.0D-13, -4.2D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.408672 3 Br s 350 1.408672 6 Br s - 15 -1.111004 1 C py 72 1.111004 2 C py - 14 1.021528 1 C px 71 -1.021528 2 C px - 31 -0.845716 1 C d -1 88 -0.845716 2 C d -1 - 162 -0.822053 3 Br d -2 387 -0.822053 6 Br d -2 - - Vector 266 Occ=0.000000D+00 E= 1.634833D+00 Symmetry=eg - MO Center= -9.4D-13, 3.5D-13, 3.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.691870 4 Br s 500 -5.691870 8 Br s - 14 5.404598 1 C px 71 -5.404598 2 C px - 125 4.819347 3 Br s 350 4.819347 6 Br s - 216 3.457364 4 Br px 516 -3.457364 8 Br px - 17 3.112131 1 C px 74 -3.112131 2 C px - - Vector 267 Occ=0.000000D+00 E= 1.634833D+00 Symmetry=eg - MO Center= 4.2D-13, 6.3D-13, -1.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.068654 5 Br s 425 6.068654 7 Br s - 15 5.404598 1 C py 72 -5.404598 2 C py - 125 -3.789955 3 Br s 350 -3.789955 6 Br s - 292 3.754651 5 Br py 442 -3.754651 7 Br py - 18 3.112131 1 C py 75 -3.112131 2 C py - - Vector 268 Occ=0.000000D+00 E= 1.640081D+00 Symmetry=a1g - MO Center= 2.2D-13, -2.1D-13, -2.4D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.985354 1 C s 64 8.985354 2 C s - 125 -3.377832 3 Br s 200 -3.377832 4 Br s - 275 -3.377832 5 Br s 350 -3.377832 6 Br s - 425 -3.377832 7 Br s 500 -3.377832 8 Br s - 19 2.754395 1 C pz 76 -2.754395 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.719659D+00 Symmetry=eg - MO Center= 8.7D-12, 8.6D-13, 7.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.355544 1 C px 71 -7.355544 2 C px - 200 -6.530012 4 Br s 500 -6.530012 8 Br s - 17 6.117538 1 C px 74 -6.117538 2 C px - 125 4.677209 3 Br s 350 4.677209 6 Br s - 216 3.082138 4 Br px 516 -3.082138 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.719659D+00 Symmetry=eg - MO Center= -8.3D-14, -1.1D-12, -1.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.355544 1 C py 72 -7.355544 2 C py - 275 6.470492 5 Br s 425 6.470492 7 Br s - 18 6.117538 1 C py 75 -6.117538 2 C py - 125 -4.839820 3 Br s 350 -4.839820 6 Br s - 292 3.047630 5 Br py 442 -3.047630 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.740941D+00 Symmetry=a2g - MO Center= -4.6D-13, -1.5D-13, 1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.571643 4 Br d -1 310 -0.571643 5 Br d 1 - 460 -0.571643 7 Br d 1 533 0.571643 8 Br d -1 - 238 -0.559867 4 Br d -1 315 0.559867 5 Br d 1 - 465 0.559867 7 Br d 1 538 -0.559867 8 Br d -1 - 158 -0.418471 3 Br d -1 160 0.418471 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.745175D+00 Symmetry=a2u - MO Center= -3.9D-12, 9.4D-13, 2.5D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.706956 1 C pz 73 13.706956 2 C pz - 7 -12.244579 1 C s 64 12.244579 2 C s - 19 5.817685 1 C pz 76 5.817685 2 C pz - 125 -4.023343 3 Br s 200 -4.023343 4 Br s - 275 -4.023343 5 Br s 350 4.023343 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.778363D+00 Symmetry=eu - MO Center= -3.7D-13, -6.6D-14, -4.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.502946 4 Br s 500 2.502946 8 Br s - 14 2.467630 1 C px 71 2.467630 2 C px - 275 2.330625 5 Br s 425 -2.330625 7 Br s - 15 2.180607 1 C py 72 2.180607 2 C py - 216 1.680390 4 Br px 516 1.680390 8 Br px - - Vector 274 Occ=0.000000D+00 E= 1.778363D+00 Symmetry=eu - MO Center= -4.5D-12, -2.1D-14, -1.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.790664 3 Br s 350 -2.790664 6 Br s - 15 -2.467630 1 C py 72 -2.467630 2 C py - 14 2.180607 1 C px 71 2.180607 2 C px - 275 -1.544566 5 Br s 425 1.544566 7 Br s - 141 1.344245 3 Br px 366 1.344245 6 Br px - - Vector 275 Occ=0.000000D+00 E= 1.785951D+00 Symmetry=a1g - MO Center= 3.9D-12, -3.7D-12, 9.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.438755 1 C s 64 4.438755 2 C s - 125 -1.875153 3 Br s 200 -1.875153 4 Br s - 275 -1.875153 5 Br s 350 -1.875153 6 Br s - 425 -1.875153 7 Br s 500 -1.875153 8 Br s - 16 -1.851503 1 C pz 73 1.851503 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.823658D+00 Symmetry=eg - MO Center= 2.3D-13, 3.6D-12, 1.6D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.257896 4 Br s 500 -5.257896 8 Br s - 125 5.219134 3 Br s 350 5.219134 6 Br s - 14 5.045201 1 C px 71 -5.045201 2 C px - 216 3.728077 4 Br px 516 -3.728077 8 Br px - 141 2.839507 3 Br px 366 -2.839507 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.823658D+00 Symmetry=eg - MO Center= 2.0D-12, 1.1D-12, -3.2D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.048916 5 Br s 425 6.048916 7 Br s - 15 5.045201 1 C py 72 -5.045201 2 C py - 292 4.217129 5 Br py 442 -4.217129 7 Br py - 125 -3.058027 3 Br s 350 -3.058027 6 Br s - 200 -2.990889 4 Br s 500 -2.990889 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.860685D+00 Symmetry=eg - MO Center= -4.2D-12, -5.2D-13, -7.1D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.925013 1 C d 1 90 1.925013 2 C d 1 - 14 1.484067 1 C px 71 -1.484067 2 C px - 125 -1.059451 3 Br s 350 -1.059451 6 Br s - 200 0.975710 4 Br s 500 0.975710 8 Br s - 216 -0.895987 4 Br px 516 0.895987 8 Br px - - Vector 279 Occ=0.000000D+00 E= 1.860685D+00 Symmetry=eg - MO Center= -6.5D-12, -2.9D-12, -1.7D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.925013 1 C d -1 88 1.925013 2 C d -1 - 15 -1.484067 1 C py 72 1.484067 2 C py - 275 1.175001 5 Br s 425 1.175001 7 Br s - 292 0.990700 5 Br py 442 -0.990700 7 Br py - 314 -0.796387 5 Br d 0 464 -0.796387 7 Br d 0 - - Vector 280 Occ=0.000000D+00 E= 1.864078D+00 Symmetry=a1g - MO Center= -1.7D-12, -4.4D-13, -1.1D-11, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.172334 1 C s 63 3.172334 2 C s - 32 -2.658645 1 C d 0 89 -2.658645 2 C d 0 - 7 1.054961 1 C s 64 1.054961 2 C s - 125 -1.019882 3 Br s 200 -1.019882 4 Br s - 275 -1.019882 5 Br s 350 -1.019882 6 Br s - - Vector 281 Occ=0.000000D+00 E= 1.869303D+00 Symmetry=eu - MO Center= 5.0D-12, 5.3D-12, 1.2D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.081627 1 C py 75 2.081627 2 C py - 34 -1.890461 1 C d 2 91 1.890461 2 C d 2 - 274 -1.541997 5 Br s 275 1.539540 5 Br s - 424 1.541997 7 Br s 425 -1.539540 7 Br s - 17 1.174524 1 C px 74 1.174524 2 C px - - Vector 282 Occ=0.000000D+00 E= 1.869303D+00 Symmetry=eu - MO Center= 7.2D-12, -3.2D-12, 1.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.081627 1 C px 74 2.081627 2 C px - 30 -1.890461 1 C d -2 87 1.890461 2 C d -2 - 124 -1.533843 3 Br s 125 1.531399 3 Br s - 349 1.533843 6 Br s 350 -1.531399 6 Br s - 18 -1.174524 1 C py 75 -1.174524 2 C py - - Vector 283 Occ=0.000000D+00 E= 1.882951D+00 Symmetry=a1u - MO Center= 1.7D-12, 3.7D-13, -1.8D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.676562 3 Br d 2 391 0.676562 6 Br d 2 - 161 0.621320 3 Br d 2 386 -0.621320 6 Br d 2 - 237 -0.585920 4 Br d -2 312 0.585920 5 Br d -2 - 462 -0.585920 7 Br d -2 537 0.585920 8 Br d -2 - 232 0.538079 4 Br d -2 307 -0.538079 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.889148D+00 Symmetry=a2u - MO Center= -1.5D-12, -1.2D-12, 1.2D-11, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.905714 1 C pz 73 10.905714 2 C pz - 7 -7.105303 1 C s 64 7.105303 2 C s - 32 -3.885013 1 C d 0 89 3.885013 2 C d 0 - 125 -2.821568 3 Br s 200 -2.821568 4 Br s - 275 -2.821568 5 Br s 350 2.821568 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.906621D+00 Symmetry=eu - MO Center= -4.8D-13, -2.2D-12, 6.1D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.928463 1 C px 71 2.928463 2 C px - 141 2.202593 3 Br px 366 2.202593 6 Br px - 216 2.091271 4 Br px 516 2.091271 8 Br px - 142 -1.956815 3 Br py 367 -1.956815 6 Br py - 15 -1.934929 1 C py 72 -1.934929 2 C py - - Vector 286 Occ=0.000000D+00 E= 1.906621D+00 Symmetry=eu - MO Center= 1.6D-12, 1.2D-12, 1.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.928463 1 C py 72 2.928463 2 C py - 292 2.679364 5 Br py 442 2.679364 7 Br py - 216 2.021087 4 Br px 516 2.021087 8 Br px - 14 1.934929 1 C px 71 1.934929 2 C px - 34 1.844197 1 C d 2 91 -1.844197 2 C d 2 - - Vector 287 Occ=0.000000D+00 E= 1.927261D+00 Symmetry=a2g - MO Center= 2.1D-12, 3.3D-12, 1.8D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.830489 3 Br d 2 391 0.830489 6 Br d 2 - 237 0.719224 4 Br d -2 312 -0.719224 5 Br d -2 - 462 -0.719224 7 Br d -2 537 0.719224 8 Br d -2 - 161 -0.631498 3 Br d 2 386 -0.631498 6 Br d 2 - 232 -0.546894 4 Br d -2 307 0.546894 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 2.004010D+00 Symmetry=eu - MO Center= -8.8D-14, 1.5D-13, 1.8D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.061490 3 Br s 349 -3.061490 6 Br s - 123 -2.073070 3 Br s 348 2.073070 6 Br s - 199 -2.057244 4 Br s 499 2.057244 8 Br s - 30 1.962987 1 C d -2 87 -1.962987 2 C d -2 - 14 1.804626 1 C px 71 1.804626 2 C px - - Vector 289 Occ=0.000000D+00 E= 2.004010D+00 Symmetry=eu - MO Center= -8.0D-14, -1.9D-13, -1.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.955303 5 Br s 424 -2.955303 7 Br s - 199 -2.347354 4 Br s 499 2.347354 8 Br s - 273 -2.001166 5 Br s 423 2.001166 7 Br s - 34 1.962987 1 C d 2 91 -1.962987 2 C d 2 - 15 1.804626 1 C py 72 1.804626 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.069208D+00 Symmetry=a2u - MO Center= -2.4D-13, -2.5D-13, 2.7D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.326114 1 C s 64 1.326114 2 C s - 6 1.314831 1 C s 63 -1.314831 2 C s - 124 1.312103 3 Br s 199 1.312103 4 Br s - 274 1.312103 5 Br s 349 -1.312103 6 Br s - 424 -1.312103 7 Br s 499 -1.312103 8 Br s - - Vector 291 Occ=0.000000D+00 E= 2.096608D+00 Symmetry=eg - MO Center= 2.9D-13, 1.9D-13, 3.1D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.134569 1 C px 71 -4.134569 2 C px - 216 2.320017 4 Br px 516 -2.320017 8 Br px - 199 -2.287490 4 Br s 499 -2.287490 8 Br s - 198 2.000928 4 Br s 498 2.000928 8 Br s - 200 -1.862104 4 Br s 500 -1.862104 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.096608D+00 Symmetry=eg - MO Center= -4.8D-13, -7.8D-13, -9.5D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.134569 1 C py 72 -4.134569 2 C py - 292 2.170681 5 Br py 442 -2.170681 7 Br py - 274 2.152055 5 Br s 424 2.152055 7 Br s - 273 -1.882460 5 Br s 423 -1.882460 7 Br s - 124 -1.809993 3 Br s 349 -1.809993 6 Br s - - Vector 293 Occ=0.000000D+00 E= 2.102139D+00 Symmetry=a1u - MO Center= 5.7D-13, 1.8D-14, -3.1D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.605682 1 C f -3 48 0.605682 1 C f 3 - 99 0.605682 2 C f -3 105 0.605682 2 C f 3 - 166 0.591418 3 Br d 2 391 -0.591418 6 Br d 2 - 237 0.512183 4 Br d -2 312 -0.512183 5 Br d -2 - 462 0.512183 7 Br d -2 537 -0.512183 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.130865D+00 Symmetry=a1g - MO Center= 1.1D-13, 2.7D-13, 1.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.211146 1 C s 64 7.211146 2 C s - 6 -4.111120 1 C s 63 -4.111120 2 C s - 124 -2.390878 3 Br s 199 -2.390878 4 Br s - 274 -2.390878 5 Br s 349 -2.390878 6 Br s - 424 -2.390878 7 Br s 499 -2.390878 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.167337D+00 Symmetry=eu - MO Center= -1.3D-12, 1.9D-12, -4.2D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.989189 1 C d 2 91 -2.989189 2 C d 2 - 31 -1.259068 1 C d -1 88 1.259068 2 C d -1 - 142 1.042294 3 Br py 367 1.042294 6 Br py - 166 1.011019 3 Br d 2 391 -1.011019 6 Br d 2 - 217 0.979533 4 Br py 517 0.979533 8 Br py - - Vector 296 Occ=0.000000D+00 E= 2.167337D+00 Symmetry=eu - MO Center= -7.2D-13, -3.1D-13, -1.1D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.989189 1 C d -2 87 -2.989189 2 C d -2 - 291 1.272132 5 Br px 441 1.272132 7 Br px - 33 1.259068 1 C d 1 90 -1.259068 2 C d 1 - 217 -0.975619 4 Br py 517 -0.975619 8 Br py - 31 0.848215 1 C d -1 88 -0.848215 2 C d -1 - - Vector 297 Occ=0.000000D+00 E= 2.178409D+00 Symmetry=eg - MO Center= 2.0D-12, 1.0D-12, 3.1D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.191153 1 C px 71 -8.191153 2 C px - 33 4.754752 1 C d 1 90 4.754752 2 C d 1 - 17 -2.947968 1 C px 74 2.947968 2 C px - 216 1.763865 4 Br px 516 -1.763865 8 Br px - 198 1.735713 4 Br s 498 1.735713 8 Br s - - Vector 298 Occ=0.000000D+00 E= 2.178409D+00 Symmetry=eg - MO Center= 5.3D-13, -1.6D-12, 1.8D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.191153 1 C py 72 -8.191153 2 C py - 31 -4.754752 1 C d -1 88 -4.754752 2 C d -1 - 18 -2.947968 1 C py 75 2.947968 2 C py - 273 -1.802306 5 Br s 292 1.809565 5 Br py - 423 -1.802306 7 Br s 442 -1.809565 7 Br py - - Vector 299 Occ=0.000000D+00 E= 2.201033D+00 Symmetry=a2u - MO Center= -4.4D-13, 1.4D-14, 4.8D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 12.522375 1 C s 64 -12.522375 2 C s - 16 -7.039996 1 C pz 73 -7.039996 2 C pz - 6 6.267432 1 C s 63 -6.267432 2 C s - 32 4.167886 1 C d 0 89 -4.167886 2 C d 0 - 19 -2.037279 1 C pz 76 -2.037279 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.240211D+00 Symmetry=a2g - MO Center= 9.4D-13, 6.3D-13, 4.3D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.608967 1 C f -3 48 0.608967 1 C f 3 - 99 -0.608967 2 C f -3 105 -0.608967 2 C f 3 - 217 -0.399885 4 Br py 291 -0.399885 5 Br px - 441 0.399885 7 Br px 517 0.399885 8 Br py - 166 0.389687 3 Br d 2 391 0.389687 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.248755D+00 Symmetry=eu - MO Center= -6.9D-13, 5.0D-14, 2.0D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.907456 1 C d 2 91 -1.907456 2 C d 2 - 31 -0.980375 1 C d -1 88 0.980375 2 C d -1 - 15 -0.936040 1 C py 72 -0.936040 2 C py - 275 -0.866714 5 Br s 425 0.866714 7 Br s - 30 -0.816416 1 C d -2 87 0.816416 2 C d -2 - - Vector 302 Occ=0.000000D+00 E= 2.248755D+00 Symmetry=eu - MO Center= -5.3D-13, -8.8D-13, -3.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.907456 1 C d -2 87 -1.907456 2 C d -2 - 33 0.980375 1 C d 1 90 -0.980375 2 C d 1 - 14 -0.936040 1 C px 71 -0.936040 2 C px - 291 0.931985 5 Br px 441 0.931985 7 Br px - 34 0.816416 1 C d 2 91 -0.816416 2 C d 2 - - Vector 303 Occ=0.000000D+00 E= 2.291139D+00 Symmetry=a2u - MO Center= -9.9D-14, 4.5D-13, -1.5D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.860405 1 C pz 73 16.860405 2 C pz - 7 -11.226495 1 C s 64 11.226495 2 C s - 6 -7.118012 1 C s 63 7.118012 2 C s - 32 -3.921652 1 C d 0 89 3.921652 2 C d 0 - 124 -2.279249 3 Br s 199 -2.279249 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.309722D+00 Symmetry=eg - MO Center= 1.9D-14, 4.2D-14, 3.2D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.334989 1 C d -1 88 2.334989 2 C d -1 - 18 2.157460 1 C py 75 -2.157460 2 C py - 275 1.717960 5 Br s 425 1.717960 7 Br s - 34 -1.410604 1 C d 2 91 -1.410604 2 C d 2 - 30 1.238844 1 C d -2 87 1.238844 2 C d -2 - - Vector 305 Occ=0.000000D+00 E= 2.309722D+00 Symmetry=eg - MO Center= -1.1D-14, 2.9D-15, -1.5D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -2.334989 1 C d 1 90 -2.334989 2 C d 1 - 17 2.157460 1 C px 74 -2.157460 2 C px - 200 -1.659295 4 Br s 500 -1.659295 8 Br s - 30 -1.410604 1 C d -2 87 -1.410604 2 C d -2 - 125 1.316299 3 Br s 350 1.316299 6 Br s - - Vector 306 Occ=0.000000D+00 E= 2.341741D+00 Symmetry=a1g - MO Center= 2.0D-13, -1.2D-13, -7.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.968310 1 C s 63 3.968310 2 C s - 16 3.022056 1 C pz 73 -3.022056 2 C pz - 7 2.979651 1 C s 64 2.979651 2 C s - 216 1.763927 4 Br px 292 -1.763927 5 Br py - 442 1.763927 7 Br py 516 -1.763927 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.358943D+00 Symmetry=a2u - MO Center= -1.5D-15, 9.9D-15, -2.2D-13, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.863825 1 C s 63 -8.863825 2 C s - 16 -8.275394 1 C pz 73 -8.275394 2 C pz - 32 3.281190 1 C d 0 89 -3.281190 2 C d 0 - 5 -2.756468 1 C s 62 2.756468 2 C s - 7 -1.917967 1 C s 64 1.917967 2 C s - - Vector 308 Occ=0.000000D+00 E= 2.380101D+00 Symmetry=eg - MO Center= -1.0D-13, -1.1D-13, 7.1D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.432270 1 C d 1 90 3.432270 2 C d 1 - 14 -2.618149 1 C px 71 2.618149 2 C px - 216 -2.475138 4 Br px 516 2.475138 8 Br px - 199 2.386871 4 Br s 499 2.386871 8 Br s - 17 -2.246795 1 C px 74 2.246795 2 C px - - Vector 309 Occ=0.000000D+00 E= 2.380101D+00 Symmetry=eg - MO Center= 1.1D-14, 7.0D-14, 1.3D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.432270 1 C d -1 88 3.432270 2 C d -1 - 15 2.618149 1 C py 72 -2.618149 2 C py - 292 2.276721 5 Br py 442 -2.276721 7 Br py - 18 2.246795 1 C py 75 -2.246795 2 C py - 274 2.250739 5 Br s 424 2.250739 7 Br s - - Vector 310 Occ=0.000000D+00 E= 2.465033D+00 Symmetry=eu - MO Center= -1.6D-14, 5.0D-14, -5.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.855121 1 C py 72 2.855121 2 C py - 34 2.649524 1 C d 2 91 -2.649524 2 C d 2 - 275 2.095037 5 Br s 425 -2.095037 7 Br s - 274 1.987427 5 Br s 424 -1.987427 7 Br s - 14 1.934592 1 C px 71 1.934592 2 C px - - Vector 311 Occ=0.000000D+00 E= 2.465033D+00 Symmetry=eu - MO Center= 2.8D-15, -5.7D-15, 1.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.855121 1 C px 71 2.855121 2 C px - 30 2.649524 1 C d -2 87 -2.649524 2 C d -2 - 125 2.177522 3 Br s 350 -2.177522 6 Br s - 124 2.065675 3 Br s 349 -2.065675 6 Br s - 15 -1.934592 1 C py 72 -1.934592 2 C py - - Vector 312 Occ=0.000000D+00 E= 2.506019D+00 Symmetry=eg - MO Center= 6.1D-14, -6.1D-14, -3.3D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.733046 1 C py 72 -2.733046 2 C py - 14 -2.293095 1 C px 71 2.293095 2 C px - 124 -2.282830 3 Br s 125 -2.282616 3 Br s - 349 -2.282830 6 Br s 350 -2.282616 6 Br s - 123 1.845986 3 Br s 141 -1.840280 3 Br px - - Vector 313 Occ=0.000000D+00 E= 2.506019D+00 Symmetry=eg - MO Center= -1.4D-12, -7.8D-13, -1.7D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.733046 1 C px 71 -2.733046 2 C px - 15 2.293095 1 C py 72 -2.293095 2 C py - 216 2.287445 4 Br px 516 -2.287445 8 Br px - 199 -2.076900 4 Br s 200 -2.076705 4 Br s - 292 2.067895 5 Br py 442 -2.067895 7 Br py - - Vector 314 Occ=0.000000D+00 E= 2.518584D+00 Symmetry=a1g - MO Center= -2.2D-14, 4.7D-14, 5.1D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.436172 1 C s 63 4.436172 2 C s - 16 3.480974 1 C pz 73 -3.480974 2 C pz - 32 -3.203095 1 C d 0 89 -3.203095 2 C d 0 - 13 -2.100467 1 C pz 70 2.100467 2 C pz - 19 1.387533 1 C pz 76 -1.387533 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.559881D+00 Symmetry=a1u - MO Center= -2.0D-13, -5.8D-14, -9.9D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.228859 3 Br g 2 412 -0.228859 6 Br g 2 - 167 0.199517 3 Br f -3 173 0.199517 3 Br f 3 - 242 0.199517 4 Br f -3 248 0.199517 4 Br f 3 - 317 0.199517 5 Br f -3 323 0.199517 5 Br f 3 - 392 0.199517 6 Br f -3 398 0.199517 6 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.567182D+00 Symmetry=a1g - MO Center= -3.4D-13, 4.5D-14, -2.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.077602 1 C s 63 7.077602 2 C s - 16 3.045682 1 C pz 73 -3.045682 2 C pz - 5 -2.676480 1 C s 62 -2.676480 2 C s - 7 2.057142 1 C s 64 2.057142 2 C s - 32 -2.025283 1 C d 0 89 -2.025283 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.570678D+00 Symmetry=eu - MO Center= -7.3D-14, -3.3D-13, -5.2D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.631404 1 C py 72 5.631404 2 C py - 292 4.108559 5 Br py 442 4.108559 7 Br py - 275 3.841429 5 Br s 425 -3.841429 7 Br s - 14 3.797297 1 C px 71 3.797297 2 C px - 216 3.324202 4 Br px 516 3.324202 8 Br px - - Vector 318 Occ=0.000000D+00 E= 2.570678D+00 Symmetry=eu - MO Center= 8.2D-13, 3.5D-13, -1.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.631404 1 C px 71 5.631404 2 C px - 125 3.987833 3 Br s 350 -3.987833 6 Br s - 15 -3.797297 1 C py 72 -3.797297 2 C py - 124 3.178303 3 Br s 349 -3.178303 6 Br s - 142 -3.153662 3 Br py 367 -3.153662 6 Br py - - Vector 319 Occ=0.000000D+00 E= 2.589676D+00 Symmetry=eu - MO Center= 4.4D-13, 3.0D-13, 3.9D-16, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.133679 3 Br s 350 -1.133679 6 Br s - 14 0.931906 1 C px 71 0.931906 2 C px - 200 -0.758343 4 Br s 500 0.758343 8 Br s - 142 -0.749786 3 Br py 367 -0.749786 6 Br py - 141 0.725603 3 Br px 366 0.725603 6 Br px - - Vector 320 Occ=0.000000D+00 E= 2.589676D+00 Symmetry=eu - MO Center= -2.5D-13, -2.6D-13, -5.5D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.092359 5 Br s 425 -1.092359 7 Br s - 292 0.978493 5 Br py 442 0.978493 7 Br py - 15 0.931906 1 C py 72 0.931906 2 C py - 200 -0.871231 4 Br s 500 0.871231 8 Br s - 216 0.789601 4 Br px 516 0.789601 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.607674D+00 Symmetry=a2g - MO Center= -2.3D-13, -6.3D-14, 4.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.259404 3 Br g 2 412 0.259404 6 Br g 2 - 258 0.224651 4 Br g -2 333 -0.224651 5 Br g -2 - 483 -0.224651 7 Br g -2 558 0.224651 8 Br g -2 - 181 0.192963 3 Br g -4 406 0.192963 6 Br g -4 - 167 0.170856 3 Br f -3 173 0.170856 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.624587D+00 Symmetry=eg - MO Center= -4.1D-14, -4.7D-14, 1.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.791875 1 C px 71 -2.791875 2 C px - 216 2.131449 4 Br px 516 -2.131449 8 Br px - 199 -1.910420 4 Br s 499 -1.910420 8 Br s - 198 1.617362 4 Br s 498 1.617362 8 Br s - 200 -1.560142 4 Br s 500 -1.560142 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.624587D+00 Symmetry=eg - MO Center= 8.9D-15, 6.5D-14, -1.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.791875 1 C py 72 -2.791875 2 C py - 124 -1.780471 3 Br s 349 -1.780471 6 Br s - 292 1.688052 5 Br py 442 -1.688052 7 Br py - 274 1.528473 5 Br s 424 1.528473 7 Br s - 123 1.507347 3 Br s 348 1.507347 6 Br s - - Vector 324 Occ=0.000000D+00 E= 2.628665D+00 Symmetry=a1u - MO Center= -2.6D-13, -2.8D-13, -4.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.260590 4 Br g -1 336 -0.260590 5 Br g 1 - 486 0.260590 7 Br g 1 559 -0.260590 8 Br g -1 - 172 0.233712 3 Br f 2 397 0.233712 6 Br f 2 - 243 0.202400 4 Br f -2 318 -0.202400 5 Br f -2 - 468 -0.202400 7 Br f -2 543 0.202400 8 Br f -2 - - Vector 325 Occ=0.000000D+00 E= 2.636923D+00 Symmetry=a1g - MO Center= 4.7D-13, -7.0D-14, -6.8D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.767403 1 C s 63 1.767403 2 C s - 7 1.124575 1 C s 64 1.124575 2 C s - 5 -1.073217 1 C s 62 -1.073217 2 C s - 16 0.757474 1 C pz 73 -0.757474 2 C pz - 216 0.633426 4 Br px 292 -0.633426 5 Br py - - Vector 326 Occ=0.000000D+00 E= 2.648187D+00 Symmetry=eu - MO Center= 1.9D-11, -3.8D-11, 5.6D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.569409 1 C py 72 1.569409 2 C py - 14 1.057097 1 C px 71 1.057097 2 C px - 292 1.019562 5 Br py 442 1.019562 7 Br py - 274 0.991130 5 Br s 424 -0.991130 7 Br s - 216 0.813984 4 Br px 516 0.813984 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.648187D+00 Symmetry=eu - MO Center= -4.3D-12, -4.2D-12, -7.1D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.569409 1 C px 71 1.569409 2 C px - 15 -1.057097 1 C py 72 -1.057097 2 C py - 124 1.028621 3 Br s 349 -1.028621 6 Br s - 123 -0.797596 3 Br s 348 0.797596 6 Br s - 141 0.773024 3 Br px 142 -0.775170 3 Br py - - Vector 328 Occ=0.000000D+00 E= 2.652724D+00 Symmetry=eg - MO Center= -2.1D-12, 4.0D-12, -4.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.481101 3 Br s 349 0.481101 6 Br s - 30 0.432358 1 C d -2 87 0.432358 2 C d -2 - 125 0.389508 3 Br s 350 0.389508 6 Br s - 18 -0.339737 1 C py 75 0.339737 2 C py - 17 0.335087 1 C px 74 -0.335087 2 C px - - Vector 329 Occ=0.000000D+00 E= 2.652724D+00 Symmetry=eg - MO Center= 2.2D-12, -3.4D-13, 3.6D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.432358 1 C d 2 91 0.432358 2 C d 2 - 199 -0.418304 4 Br s 499 -0.418304 8 Br s - 274 0.414988 5 Br s 424 0.414988 7 Br s - 216 0.346338 4 Br px 516 -0.346338 8 Br px - 292 0.343420 5 Br py 442 -0.343420 7 Br py - - Vector 330 Occ=0.000000D+00 E= 2.655742D+00 Symmetry=a2g - MO Center= -4.4D-12, -9.6D-13, -2.9D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.227989 4 Br g -1 336 -0.227989 5 Br g 1 - 486 -0.227989 7 Br g 1 559 0.227989 8 Br g -1 - 244 -0.197906 4 Br f -1 321 0.197906 5 Br f 1 - 471 -0.197906 7 Br f 1 544 0.197906 8 Br f -1 - 184 -0.166900 3 Br g -1 186 0.166900 3 Br g 1 - - Vector 331 Occ=0.000000D+00 E= 2.656688D+00 Symmetry=eg - MO Center= -2.9D-11, 3.6D-11, -5.9D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.727993 1 C py 72 -0.727993 2 C py - 14 0.696234 1 C px 71 -0.696234 2 C px - 275 0.372682 5 Br s 425 0.372682 7 Br s - 200 -0.363208 4 Br s 500 -0.363208 8 Br s - 292 0.325150 5 Br py 442 -0.325150 7 Br py - - Vector 332 Occ=0.000000D+00 E= 2.656688D+00 Symmetry=eg - MO Center= -4.7D-12, 1.3D-12, 2.9D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.727993 1 C px 71 -0.727993 2 C px - 15 -0.696234 1 C py 72 0.696234 2 C py - 125 0.424866 3 Br s 350 0.424866 6 Br s - 124 0.332136 3 Br s 349 0.332136 6 Br s - 170 -0.322267 3 Br f 0 395 0.322267 6 Br f 0 - - Vector 333 Occ=0.000000D+00 E= 2.657261D+00 Symmetry=a2u - MO Center= 1.2D-12, -1.4D-12, 7.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.435038 1 C pz 73 9.435038 2 C pz - 7 -5.094450 1 C s 64 5.094450 2 C s - 32 -3.171339 1 C d 0 89 3.171339 2 C d 0 - 216 1.950027 4 Br px 292 -1.950027 5 Br py - 442 -1.950027 7 Br py 516 1.950027 8 Br px - - Vector 334 Occ=0.000000D+00 E= 2.657970D+00 Symmetry=eu - MO Center= 4.1D-12, 4.6D-12, 6.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.258396 1 C px 71 1.258396 2 C px - 124 0.930126 3 Br s 349 -0.930126 6 Br s - 15 -0.847609 1 C py 72 -0.847609 2 C py - 30 0.788511 1 C d -2 87 -0.788511 2 C d -2 - 125 0.748807 3 Br s 350 -0.748807 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.657970D+00 Symmetry=eu - MO Center= 4.5D-12, -1.2D-12, 3.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.258396 1 C py 72 1.258396 2 C py - 292 0.965233 5 Br py 442 0.965233 7 Br py - 274 0.896225 5 Br s 424 -0.896225 7 Br s - 14 0.847609 1 C px 71 0.847609 2 C px - 34 0.788511 1 C d 2 91 -0.788511 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.660551D+00 Symmetry=a1g - MO Center= 1.9D-12, 1.5D-13, -1.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.722701 1 C d 0 89 0.722701 2 C d 0 - 7 0.347990 1 C s 64 0.347990 2 C s - 13 0.342813 1 C pz 19 -0.343440 1 C pz - 70 -0.342813 2 C pz 76 0.343440 2 C pz - 5 -0.332528 1 C s 62 -0.332528 2 C s - - Vector 337 Occ=0.000000D+00 E= 2.668103D+00 Symmetry=eg - MO Center= 1.6D-12, -1.7D-12, 1.1D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 -0.253759 4 Br g -1 559 -0.253759 8 Br g -1 - 18 0.235404 1 C py 75 -0.235404 2 C py - 336 -0.232974 5 Br g 1 486 -0.232974 7 Br g 1 - 185 -0.226847 3 Br g 0 410 -0.226847 6 Br g 0 - 244 0.218943 4 Br f -1 544 -0.218943 8 Br f -1 - - Vector 338 Occ=0.000000D+00 E= 2.668103D+00 Symmetry=eg - MO Center= -5.4D-13, 2.0D-12, -1.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.235404 1 C px 74 -0.235404 2 C px - 187 -0.207369 3 Br g 2 260 -0.207463 4 Br g 0 - 412 -0.207369 6 Br g 2 560 -0.207463 8 Br g 0 - 337 -0.202563 5 Br g 2 487 -0.202563 7 Br g 2 - 184 -0.201159 3 Br g -1 262 -0.201993 4 Br g 2 - - Vector 339 Occ=0.000000D+00 E= 2.675569D+00 Symmetry=a1u - MO Center= 1.5D-12, 1.1D-12, -2.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.203172 3 Br g 2 244 -0.203882 4 Br f -1 - 321 0.203882 5 Br f 1 412 -0.203172 6 Br g 2 - 471 0.203882 7 Br f 1 544 -0.203882 8 Br f -1 - 258 0.175952 4 Br g -2 333 -0.175952 5 Br g -2 - 483 0.175952 7 Br g -2 558 -0.175952 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.686295D+00 Symmetry=a2g - MO Center= 6.2D-13, 2.0D-13, 2.9D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.280860 4 Br g -1 336 -0.280860 5 Br g 1 - 486 -0.280860 7 Br g 1 559 0.280860 8 Br g -1 - 184 -0.205604 3 Br g -1 186 0.205604 3 Br g 1 - 409 -0.205604 6 Br g -1 411 0.205604 6 Br g 1 - 187 -0.198492 3 Br g 2 412 -0.198492 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.691702D+00 Symmetry=a2u - MO Center= 1.3D-12, 3.0D-13, 8.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.573861 1 C s 64 -3.573861 2 C s - 6 -1.678159 1 C s 63 1.678159 2 C s - 16 -1.114837 1 C pz 73 -1.114837 2 C pz - 5 0.726412 1 C s 62 -0.726412 2 C s - 170 0.341482 3 Br f 0 245 0.341482 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.694212D+00 Symmetry=eu - MO Center= 1.1D-12, -3.4D-13, 1.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.963874 5 Br s 425 -2.963874 7 Br s - 15 2.434812 1 C py 72 2.434812 2 C py - 200 -2.363886 4 Br s 500 2.363886 8 Br s - 292 2.111790 5 Br py 442 2.111790 7 Br py - 216 1.708445 4 Br px 516 1.708445 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.694212D+00 Symmetry=eu - MO Center= 1.3D-12, 9.8D-14, 1.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.075984 3 Br s 350 -3.075984 6 Br s - 14 2.434812 1 C px 71 2.434812 2 C px - 200 -2.057596 4 Br s 500 2.057596 8 Br s - 15 -1.639998 1 C py 72 -1.639998 2 C py - 142 -1.621198 3 Br py 367 -1.621198 6 Br py - - Vector 344 Occ=0.000000D+00 E= 2.709422D+00 Symmetry=eu - MO Center= -7.1D-13, 1.9D-13, -8.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.125640 3 Br s 350 -1.125640 6 Br s - 14 1.109169 1 C px 71 1.109169 2 C px - 200 -0.752967 4 Br s 500 0.752967 8 Br s - 15 -0.747094 1 C py 72 -0.747094 2 C py - 33 -0.742132 1 C d 1 90 0.742132 2 C d 1 - - Vector 345 Occ=0.000000D+00 E= 2.709422D+00 Symmetry=eu - MO Center= 8.1D-13, -1.8D-12, 6.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.109169 1 C py 72 1.109169 2 C py - 275 1.084614 5 Br s 425 -1.084614 7 Br s - 200 -0.865052 4 Br s 500 0.865052 8 Br s - 292 0.854438 5 Br py 442 0.854438 7 Br py - 14 0.747094 1 C px 71 0.747094 2 C px - - Vector 346 Occ=0.000000D+00 E= 2.709706D+00 Symmetry=a2u - MO Center= 5.3D-13, 1.5D-13, 1.7D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.188995 1 C pz 73 4.188995 2 C pz - 124 -1.398437 3 Br s 199 -1.398437 4 Br s - 274 -1.398437 5 Br s 349 1.398437 6 Br s - 424 1.398437 7 Br s 499 1.398437 8 Br s - 32 -1.379978 1 C d 0 89 1.379978 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=eg - MO Center= -3.2D-11, 1.2D-10, 7.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.601436 1 C px 71 -1.601436 2 C px - 17 -1.550837 1 C px 74 1.550837 2 C px - 216 0.643527 4 Br px 516 -0.643527 8 Br px - 34 0.505139 1 C d 2 91 0.505139 2 C d 2 - 321 -0.504401 5 Br f 1 471 0.504401 7 Br f 1 - - Vector 348 Occ=0.000000D+00 E= 2.720298D+00 Symmetry=eg - MO Center= -2.2D-11, -6.2D-12, 6.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.601436 1 C py 72 -1.601436 2 C py - 18 -1.550837 1 C py 75 1.550837 2 C py - 292 0.584432 5 Br py 442 -0.584432 7 Br py - 244 0.562404 4 Br f -1 544 -0.562404 8 Br f -1 - 30 -0.505139 1 C d -2 87 -0.505139 2 C d -2 - - Vector 349 Occ=0.000000D+00 E= 2.722013D+00 Symmetry=a1u - MO Center= 5.4D-11, -1.1D-10, 5.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.411070 4 Br f -1 321 -0.411070 5 Br f 1 - 471 -0.411070 7 Br f 1 544 0.411070 8 Br f -1 - 169 -0.300924 3 Br f -1 171 0.300924 3 Br f 1 - 394 -0.300924 6 Br f -1 396 0.300924 6 Br f 1 - 251 -0.258924 4 Br f -1 328 0.258924 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.764129D+00 Symmetry=eu - MO Center= 6.1D-10, 9.0D-10, -5.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.699403 5 Br s 425 -2.699403 7 Br s - 15 2.252012 1 C py 72 2.252012 2 C py - 200 -2.152949 4 Br s 500 2.152949 8 Br s - 34 1.807059 1 C d 2 91 -1.807059 2 C d 2 - 292 1.806877 5 Br py 442 1.806877 7 Br py - - Vector 351 Occ=0.000000D+00 E= 2.764129D+00 Symmetry=eu - MO Center= 6.0D-10, -4.1D-10, -9.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.801507 3 Br s 350 -2.801507 6 Br s - 14 2.252012 1 C px 71 2.252012 2 C px - 200 -1.873996 4 Br s 500 1.873996 8 Br s - 30 1.807059 1 C d -2 87 -1.807059 2 C d -2 - 15 -1.516866 1 C py 72 -1.516866 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.764161D+00 Symmetry=a1g - MO Center= -1.2D-09, -4.9D-10, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.326509 1 C s 64 4.326509 2 C s - 16 2.240800 1 C pz 73 -2.240800 2 C pz - 6 1.978071 1 C s 63 1.978071 2 C s - 125 -1.790876 3 Br s 200 -1.790876 4 Br s - 275 -1.790876 5 Br s 350 -1.790876 6 Br s - - Vector 353 Occ=0.000000D+00 E= 2.772404D+00 Symmetry=eu - MO Center= -1.4D-12, 1.5D-13, -1.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.445143 3 Br f -2 393 0.445143 6 Br f -2 - 170 -0.394308 3 Br f 0 395 -0.394308 6 Br f 0 - 247 0.364202 4 Br f 2 547 0.364202 8 Br f 2 - 125 0.339462 3 Br s 350 -0.339462 6 Br s - 143 -0.305210 3 Br pz 368 -0.305210 6 Br pz - - Vector 354 Occ=0.000000D+00 E= 2.772404D+00 Symmetry=eu - MO Center= -1.3D-12, 9.8D-14, -1.9D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 0.379936 5 Br f 0 470 0.379936 7 Br f 0 - 243 -0.331351 4 Br f -2 543 -0.331351 8 Br f -2 - 275 -0.327090 5 Br s 322 -0.325646 5 Br f 2 - 425 0.327090 7 Br s 472 -0.325646 7 Br f 2 - 34 -0.303281 1 C d 2 91 0.303281 2 C d 2 - - Vector 355 Occ=0.000000D+00 E= 2.778736D+00 Symmetry=eg - MO Center= 1.5D-12, 1.1D-12, 1.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -1.435973 3 Br s 350 -1.435973 6 Br s - 18 1.395356 1 C py 75 -1.395356 2 C py - 275 1.296512 5 Br s 425 1.296512 7 Br s - 15 0.961780 1 C py 72 -0.961780 2 C py - 124 0.640530 3 Br s 349 0.640530 6 Br s - - Vector 356 Occ=0.000000D+00 E= 2.778736D+00 Symmetry=eg - MO Center= 1.1D-12, -1.0D-12, -3.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.577601 4 Br s 500 1.577601 8 Br s - 17 -1.395356 1 C px 74 1.395356 2 C px - 14 -0.961780 1 C px 71 0.961780 2 C px - 275 -0.909578 5 Br s 425 -0.909578 7 Br s - 199 -0.703704 4 Br s 499 -0.703704 8 Br s - - Vector 357 Occ=0.000000D+00 E= 2.787203D+00 Symmetry=eg - MO Center= 4.2D-13, 9.3D-13, 6.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.829821 3 Br s 350 2.829821 6 Br s - 31 -2.224666 1 C d -1 88 -2.224666 2 C d -1 - 18 -2.062542 1 C py 75 2.062542 2 C py - 33 -1.852538 1 C d 1 90 -1.852538 2 C d 1 - 17 1.717534 1 C px 74 -1.717534 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.787203D+00 Symmetry=eg - MO Center= 2.4D-13, 3.3D-13, 1.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.579836 4 Br s 500 2.579836 8 Br s - 275 -2.321557 5 Br s 425 -2.321557 7 Br s - 33 2.224666 1 C d 1 90 2.224666 2 C d 1 - 17 -2.062542 1 C px 74 2.062542 2 C px - 216 -1.921386 4 Br px 516 1.921386 8 Br px - - Vector 359 Occ=0.000000D+00 E= 2.790235D+00 Symmetry=a2u - MO Center= 3.3D-13, 1.1D-12, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.268836 1 C s 64 -2.268836 2 C s - 16 1.758292 1 C pz 73 1.758292 2 C pz - 125 -1.519781 3 Br s 200 -1.519781 4 Br s - 275 -1.519781 5 Br s 350 1.519781 6 Br s - 425 1.519781 7 Br s 500 1.519781 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.806158D+00 Symmetry=eg - MO Center= -1.9D-13, -5.2D-15, 2.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.914710 1 C px 71 -1.914710 2 C px - 216 1.249700 4 Br px 516 -1.249700 8 Br px - 199 -1.158665 4 Br s 499 -1.158665 8 Br s - 33 -1.123590 1 C d 1 90 -1.123590 2 C d 1 - 198 0.931011 4 Br s 498 0.931011 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.806158D+00 Symmetry=eg - MO Center= -4.3D-13, -1.6D-12, -1.6D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.914710 1 C py 72 -1.914710 2 C py - 292 1.138134 5 Br py 442 -1.138134 7 Br py - 31 1.123590 1 C d -1 88 1.123590 2 C d -1 - 274 1.067964 5 Br s 424 1.067964 7 Br s - 124 -0.938903 3 Br s 349 -0.938903 6 Br s - - Vector 362 Occ=0.000000D+00 E= 2.824116D+00 Symmetry=a1g - MO Center= 9.2D-14, -3.9D-13, 1.9D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.895283 1 C s 64 3.895283 2 C s - 125 -1.552105 3 Br s 200 -1.552105 4 Br s - 275 -1.552105 5 Br s 350 -1.552105 6 Br s - 425 -1.552105 7 Br s 500 -1.552105 8 Br s - 16 1.449204 1 C pz 73 -1.449204 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.840845D+00 Symmetry=eu - MO Center= -4.3D-13, 1.0D-12, -8.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.881009 1 C py 72 1.881009 2 C py - 34 -1.602828 1 C d 2 91 1.602828 2 C d 2 - 275 1.414381 5 Br s 425 -1.414381 7 Br s - 14 1.266982 1 C px 71 1.266982 2 C px - 200 -1.128066 4 Br s 500 1.128066 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.840845D+00 Symmetry=eu - MO Center= 4.9D-13, -1.7D-13, 4.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.881009 1 C px 71 1.881009 2 C px - 30 -1.602828 1 C d -2 87 1.602828 2 C d -2 - 125 1.467883 3 Br s 350 -1.467883 6 Br s - 15 -1.266982 1 C py 72 -1.266982 2 C py - 291 -1.061438 5 Br px 441 -1.061438 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.852190D+00 Symmetry=a1u - MO Center= -3.1D-12, -1.3D-12, -3.5D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.438825 3 Br f 2 397 0.438825 6 Br f 2 - 243 0.380034 4 Br f -2 318 -0.380034 5 Br f -2 - 468 -0.380034 7 Br f -2 543 0.380034 8 Br f -2 - 179 -0.291757 3 Br f 2 404 -0.291757 6 Br f 2 - 250 -0.252669 4 Br f -2 325 0.252669 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.854839D+00 Symmetry=eg - MO Center= -3.0D-12, -9.7D-13, -2.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.609921 1 C px 71 -3.609921 2 C px - 33 2.133063 1 C d 1 90 2.133063 2 C d 1 - 34 1.174051 1 C d 2 91 1.174051 2 C d 2 - 218 1.091963 4 Br pz 518 -1.091963 8 Br pz - 30 1.055058 1 C d -2 87 1.055058 2 C d -2 - - Vector 367 Occ=0.000000D+00 E= 2.854839D+00 Symmetry=eg - MO Center= 3.0D-12, 4.9D-13, 1.3D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.609921 1 C py 72 -3.609921 2 C py - 31 -2.133063 1 C d -1 88 -2.133063 2 C d -1 - 30 -1.174051 1 C d -2 87 -1.174051 2 C d -2 - 293 -1.061166 5 Br pz 443 1.061166 7 Br pz - 34 1.055058 1 C d 2 91 1.055058 2 C d 2 - - Vector 368 Occ=0.000000D+00 E= 2.861622D+00 Symmetry=a2u - MO Center= 2.5D-12, -8.4D-13, -3.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.514875 1 C pz 73 17.514875 2 C pz - 7 -13.814204 1 C s 64 13.814204 2 C s - 6 -5.143241 1 C s 63 5.143241 2 C s - 32 -4.535060 1 C d 0 89 4.535060 2 C d 0 - 124 -2.089421 3 Br s 199 -2.089421 4 Br s - - Vector 369 Occ=0.000000D+00 E= 2.864753D+00 Symmetry=a2g - MO Center= -1.1D-13, -6.0D-14, 3.4D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.371301 3 Br f 2 397 -0.371301 6 Br f 2 - 243 0.321556 4 Br f -2 318 -0.321556 5 Br f -2 - 468 0.321556 7 Br f -2 543 -0.321556 8 Br f -2 - 244 -0.283289 4 Br f -1 321 0.283289 5 Br f 1 - 471 -0.283289 7 Br f 1 544 0.283289 8 Br f -1 - - Vector 370 Occ=0.000000D+00 E= 2.903191D+00 Symmetry=eu - MO Center= 2.5D-13, 2.3D-13, -2.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.232486 1 C py 72 5.232486 2 C py - 275 4.979783 5 Br s 425 -4.979783 7 Br s - 292 4.103428 5 Br py 442 4.103428 7 Br py - 200 -3.971450 4 Br s 500 3.971450 8 Br s - 14 3.523999 1 C px 71 3.523999 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.903191D+00 Symmetry=eu - MO Center= 1.6D-13, 1.0D-12, 2.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.232486 1 C px 71 5.232486 2 C px - 125 5.167996 3 Br s 350 -5.167996 6 Br s - 15 -3.523999 1 C py 72 -3.523999 2 C py - 200 -3.457240 4 Br s 500 3.457240 8 Br s - 142 -3.146966 3 Br py 367 -3.146966 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.910115D+00 Symmetry=eu - MO Center= -2.8D-13, 2.7D-13, -1.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.663350 1 C d 2 91 -0.663350 2 C d 2 - 274 0.362905 5 Br s 424 -0.362905 7 Br s - 317 -0.349441 5 Br f -3 467 -0.349441 7 Br f -3 - 248 -0.315565 4 Br f 3 548 -0.315565 8 Br f 3 - 199 -0.289440 4 Br s 323 0.289153 5 Br f 3 - - Vector 373 Occ=0.000000D+00 E= 2.910115D+00 Symmetry=eu - MO Center= 3.5D-13, -2.1D-13, -1.6D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.663350 1 C d -2 87 -0.663350 2 C d -2 - 124 0.376632 3 Br s 349 -0.376632 6 Br s - 173 0.349134 3 Br f 3 398 0.349134 6 Br f 3 - 167 -0.313614 3 Br f -3 392 -0.313614 6 Br f -3 - 242 0.291636 4 Br f -3 542 0.291636 8 Br f -3 - - Vector 374 Occ=0.000000D+00 E= 2.921503D+00 Symmetry=eg - MO Center= 3.6D-13, -3.9D-13, 2.5D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.443688 4 Br s 500 -1.443688 8 Br s - 14 1.418931 1 C px 71 -1.418931 2 C px - 216 1.191366 4 Br px 516 -1.191366 8 Br px - 275 0.917897 5 Br s 425 0.917897 7 Br s - 292 0.772610 5 Br py 442 -0.772610 7 Br py - - Vector 375 Occ=0.000000D+00 E= 2.921503D+00 Symmetry=eg - MO Center= -3.5D-13, 4.5D-13, 1.3D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.418931 1 C py 72 -1.418931 2 C py - 125 -1.363461 3 Br s 350 -1.363461 6 Br s - 275 1.137079 5 Br s 425 1.137079 7 Br s - 292 0.921635 5 Br py 442 -0.921635 7 Br py - 141 -0.843187 3 Br px 366 0.843187 6 Br px - - Vector 376 Occ=0.000000D+00 E= 2.957801D+00 Symmetry=a2g - MO Center= -3.7D-13, 2.6D-14, 1.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.358676 3 Br f 2 397 -0.358676 6 Br f 2 - 243 0.310622 4 Br f -2 318 -0.310622 5 Br f -2 - 468 0.310622 7 Br f -2 543 -0.310622 8 Br f -2 - 244 0.268709 4 Br f -1 321 -0.268709 5 Br f 1 - 471 0.268709 7 Br f 1 544 -0.268709 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.979646D+00 Symmetry=a2u - MO Center= 3.7D-13, -5.8D-14, 5.3D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.939267 1 C pz 73 4.939267 2 C pz - 7 3.875532 1 C s 64 -3.875532 2 C s - 6 -2.584547 1 C s 63 2.584547 2 C s - 32 -1.965737 1 C d 0 89 1.965737 2 C d 0 - 216 1.480059 4 Br px 292 -1.480059 5 Br py - - Vector 378 Occ=0.000000D+00 E= 2.998121D+00 Symmetry=a1g - MO Center= 6.1D-14, 2.5D-14, -3.3D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.584452 1 C d 0 89 3.584452 2 C d 0 - 6 -2.424698 1 C s 63 -2.424698 2 C s - 16 -2.248438 1 C pz 73 2.248438 2 C pz - 13 1.016932 1 C pz 70 -1.016932 2 C pz - 124 0.977498 3 Br s 199 0.977498 4 Br s - - Vector 379 Occ=0.000000D+00 E= 3.023561D+00 Symmetry=eu - MO Center= 1.6D-13, 7.6D-13, 7.6D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.404643 1 C px 71 5.404643 2 C px - 216 3.205981 4 Br px 516 3.205981 8 Br px - 200 -2.976830 4 Br s 500 2.976830 8 Br s - 199 -2.352645 4 Br s 499 2.352645 8 Br s - 125 2.330988 3 Br s 350 -2.330988 6 Br s - - Vector 380 Occ=0.000000D+00 E= 3.023561D+00 Symmetry=eu - MO Center= 6.7D-13, 3.9D-13, 6.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.404643 1 C py 72 5.404643 2 C py - 292 3.302155 5 Br py 442 3.302155 7 Br py - 275 3.064470 5 Br s 425 -3.064470 7 Br s - 274 2.421909 5 Br s 424 -2.421909 7 Br s - 125 -2.091550 3 Br s 350 2.091550 6 Br s - - Vector 381 Occ=0.000000D+00 E= 3.054899D+00 Symmetry=eg - MO Center= -1.7D-12, -2.1D-12, -8.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.019371 1 C px 71 -10.019371 2 C px - 216 4.416241 4 Br px 516 -4.416241 8 Br px - 200 -4.277843 4 Br s 500 -4.277843 8 Br s - 125 3.569455 3 Br s 350 3.569455 6 Br s - 199 -3.328941 4 Br s 499 -3.328941 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.054899D+00 Symmetry=eg - MO Center= -6.3D-13, 9.6D-14, 5.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.019371 1 C py 72 -10.019371 2 C py - 292 4.694377 5 Br py 442 -4.694377 7 Br py - 275 4.530640 5 Br s 425 4.530640 7 Br s - 274 3.525663 5 Br s 424 3.525663 7 Br s - 125 -2.878802 3 Br s 273 -2.865864 5 Br s - - Vector 383 Occ=0.000000D+00 E= 3.112102D+00 Symmetry=a1u - MO Center= -2.4D-14, -1.9D-13, -3.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.306873 4 Br py 285 0.306873 5 Br px - 435 0.306873 7 Br px 511 0.306873 8 Br py - 167 0.265214 3 Br f -3 173 0.265214 3 Br f 3 - 242 0.265214 4 Br f -3 248 0.265214 4 Br f 3 - 317 0.265214 5 Br f -3 323 0.265214 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.132445D+00 Symmetry=a1g - MO Center= 3.2D-14, 1.3D-14, -7.6D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.731524 1 C pz 73 -2.731524 2 C pz - 6 2.475410 1 C s 63 2.475410 2 C s - 13 -1.524552 1 C pz 70 1.524552 2 C pz - 32 -0.703751 1 C d 0 89 -0.703751 2 C d 0 - 45 0.454396 1 C f 0 102 -0.454396 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.156739D+00 Symmetry=eu - MO Center= 8.2D-13, -3.5D-13, -6.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.263380 1 C px 71 12.263380 2 C px - 216 7.956103 4 Br px 516 7.956103 8 Br px - 200 -7.121436 4 Br s 500 7.121436 8 Br s - 199 -6.240300 4 Br s 499 6.240300 8 Br s - 34 5.520515 1 C d 2 91 -5.520515 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.156739D+00 Symmetry=eu - MO Center= 4.0D-13, 4.5D-13, -8.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 12.263380 1 C py 72 12.263380 2 C py - 292 7.027119 5 Br py 442 7.027119 7 Br py - 275 6.284791 5 Br s 425 -6.284791 7 Br s - 125 -6.049898 3 Br s 350 6.049898 6 Br s - 30 -5.520515 1 C d -2 87 5.520515 2 C d -2 - - Vector 387 Occ=0.000000D+00 E= 3.190439D+00 Symmetry=a2u - MO Center= 7.7D-15, -9.8D-14, -4.9D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 14.004328 1 C s 64 -14.004328 2 C s - 6 4.725137 1 C s 63 -4.725137 2 C s - 16 -3.902247 1 C pz 73 -3.902247 2 C pz - 5 -2.468306 1 C s 62 2.468306 2 C s - 125 -2.115747 3 Br s 200 -2.115747 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.206290D+00 Symmetry=eg - MO Center= 1.5D-12, 8.3D-13, 1.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.555746 1 C px 71 -8.555746 2 C px - 216 3.551331 4 Br px 516 -3.551331 8 Br px - 200 -3.374043 4 Br s 500 -3.374043 8 Br s - 15 3.199921 1 C py 72 -3.199921 2 C py - 199 -2.625250 4 Br s 499 -2.625250 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.206290D+00 Symmetry=eg - MO Center= -1.9D-13, 5.1D-13, 6.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.555746 1 C py 72 -8.555746 2 C py - 14 -3.199921 1 C px 71 3.199921 2 C px - 125 -3.084633 3 Br s 350 -3.084633 6 Br s - 292 2.849097 5 Br py 442 -2.849097 7 Br py - 275 2.759380 5 Br s 425 2.759380 7 Br s - - Vector 390 Occ=0.000000D+00 E= 3.245445D+00 Symmetry=a2g - MO Center= -4.0D-13, 9.7D-14, 3.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 -0.306595 4 Br f -1 251 0.307326 4 Br f -1 - 321 0.306595 5 Br f 1 328 -0.307326 5 Br f 1 - 471 -0.306595 7 Br f 1 478 0.307326 7 Br f 1 - 544 0.306595 8 Br f -1 551 -0.307326 8 Br f -1 - 166 0.287837 3 Br d 2 391 0.287837 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.258198D+00 Symmetry=eu - MO Center= 2.2D-13, 2.5D-13, 2.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.855892 1 C px 71 2.855892 2 C px - 125 2.461162 3 Br s 350 -2.461162 6 Br s - 30 2.413069 1 C d -2 87 -2.413069 2 C d -2 - 15 -1.980974 1 C py 72 -1.980974 2 C py - 141 1.943002 3 Br px 366 1.943002 6 Br px - - Vector 392 Occ=0.000000D+00 E= 3.258198D+00 Symmetry=eu - MO Center= 3.7D-13, -2.3D-13, 4.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.855892 1 C py 72 2.855892 2 C py - 292 2.466798 5 Br py 442 2.466798 7 Br py - 34 2.413069 1 C d 2 91 -2.413069 2 C d 2 - 275 2.354023 5 Br s 425 -2.354023 7 Br s - 14 1.980974 1 C px 71 1.980974 2 C px - - Vector 393 Occ=0.000000D+00 E= 3.270922D+00 Symmetry=eg - MO Center= 2.6D-13, 5.5D-13, -7.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.801092 1 C d 1 90 6.801092 2 C d 1 - 216 -3.951947 4 Br px 516 3.951947 8 Br px - 125 -3.904206 3 Br s 350 -3.904206 6 Br s - 200 3.727332 4 Br s 500 3.727332 8 Br s - 142 3.215084 3 Br py 367 -3.215084 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.270922D+00 Symmetry=eg - MO Center= 3.8D-14, 1.2D-13, 2.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.801092 1 C d -1 88 6.801092 2 C d -1 - 292 4.745481 5 Br py 442 -4.745481 7 Br py - 275 4.406071 5 Br s 425 4.406071 7 Br s - 274 3.093695 5 Br s 424 3.093695 7 Br s - 216 2.628340 4 Br px 516 -2.628340 8 Br px - - Vector 395 Occ=0.000000D+00 E= 3.307150D+00 Symmetry=eu - MO Center= 2.3D-14, -5.0D-16, 1.4D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.775725 1 C d -2 87 -2.775725 2 C d -2 - 125 2.151789 3 Br s 350 -2.151789 6 Br s - 14 2.061581 1 C px 71 2.061581 2 C px - 33 -1.748555 1 C d 1 90 1.748555 2 C d 1 - 124 1.690825 3 Br s 349 -1.690825 6 Br s - - Vector 396 Occ=0.000000D+00 E= 3.307150D+00 Symmetry=eu - MO Center= -3.1D-13, -1.6D-13, -1.3D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.775725 1 C d 2 91 -2.775725 2 C d 2 - 275 2.084521 5 Br s 425 -2.084521 7 Br s - 15 2.061581 1 C py 72 2.061581 2 C py - 292 1.986467 5 Br py 442 1.986467 7 Br py - 31 1.748555 1 C d -1 88 -1.748555 2 C d -1 - - Vector 397 Occ=0.000000D+00 E= 3.330289D+00 Symmetry=a2u - MO Center= -7.0D-14, -3.8D-14, -2.8D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.351814 1 C s 64 -13.351814 2 C s - 6 3.089855 1 C s 63 -3.089855 2 C s - 125 -2.245493 3 Br s 200 -2.245493 4 Br s - 216 2.239580 4 Br px 275 -2.245493 5 Br s - 292 -2.239580 5 Br py 350 2.245493 6 Br s - - Vector 398 Occ=0.000000D+00 E= 3.372568D+00 Symmetry=a1g - MO Center= 1.5D-14, 3.2D-13, -4.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.950988 1 C s 64 7.950988 2 C s - 6 5.085758 1 C s 63 5.085758 2 C s - 16 4.027635 1 C pz 73 -4.027635 2 C pz - 125 -3.003160 3 Br s 200 -3.003160 4 Br s - 216 2.996434 4 Br px 275 -3.003160 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.424215D+00 Symmetry=a1g - MO Center= 3.8D-13, -2.0D-14, 6.5D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.221019 1 C s 63 5.221019 2 C s - 32 -2.703048 1 C d 0 89 -2.703048 2 C d 0 - 240 0.930787 4 Br d 1 313 0.930787 5 Br d -1 - 463 0.930787 7 Br d -1 540 0.930787 8 Br d 1 - 5 -0.771163 1 C s 62 -0.771163 2 C s - - Vector 400 Occ=0.000000D+00 E= 3.428915D+00 Symmetry=a1u - MO Center= -2.2D-12, 1.3D-11, -3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.610948 1 C f -3 48 0.610948 1 C f 3 - 99 0.610948 2 C f -3 105 0.610948 2 C f 3 - 166 0.588016 3 Br d 2 391 -0.588016 6 Br d 2 - 237 0.509237 4 Br d -2 312 -0.509237 5 Br d -2 - 462 0.509237 7 Br d -2 537 -0.509237 8 Br d -2 - - Vector 401 Occ=0.000000D+00 E= 3.432204D+00 Symmetry=eg - MO Center= -3.8D-12, -1.3D-11, 1.3D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.311378 4 Br s 500 -1.311378 8 Br s - 14 1.278526 1 C px 71 -1.278526 2 C px - 216 1.233087 4 Br px 516 -1.233087 8 Br px - 125 1.186578 3 Br s 350 1.186578 6 Br s - 33 -0.871862 1 C d 1 90 -0.871862 2 C d 1 - - Vector 402 Occ=0.000000D+00 E= 3.432204D+00 Symmetry=eg - MO Center= 3.0D-12, -1.7D-12, -2.6D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.442195 5 Br s 425 1.442195 7 Br s - 292 1.353156 5 Br py 442 -1.353156 7 Br py - 15 1.278526 1 C py 72 -1.278526 2 C py - 31 0.871862 1 C d -1 88 0.871862 2 C d -1 - 125 -0.829178 3 Br s 350 -0.829178 6 Br s - - Vector 403 Occ=0.000000D+00 E= 3.484022D+00 Symmetry=eg - MO Center= -1.1D-12, -1.0D-12, -3.1D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.145652 1 C f 1 103 -1.145652 2 C f 1 - 44 -0.986987 1 C f -1 101 0.986987 2 C f -1 - 28 -0.517750 1 C d 1 85 -0.517750 2 C d 1 - 199 0.519994 4 Br s 499 0.519994 8 Br s - 34 -0.476363 1 C d 2 91 -0.476363 2 C d 2 - - Vector 404 Occ=0.000000D+00 E= 3.484022D+00 Symmetry=eg - MO Center= -2.7D-13, 2.8D-13, -1.4D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.145652 1 C f -1 101 -1.145652 2 C f -1 - 46 0.986987 1 C f 1 103 -0.986987 2 C f 1 - 124 -0.575708 3 Br s 349 -0.575708 6 Br s - 26 -0.517750 1 C d -1 83 -0.517750 2 C d -1 - 30 -0.476363 1 C d -2 87 -0.476363 2 C d -2 - - Vector 405 Occ=0.000000D+00 E= 3.523766D+00 Symmetry=a2u - MO Center= 2.8D-12, 1.0D-12, 8.1D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.206270 1 C s 63 -6.206270 2 C s - 16 5.346842 1 C pz 73 5.346842 2 C pz - 7 -3.628072 1 C s 64 3.628072 2 C s - 5 -1.880818 1 C s 62 1.880818 2 C s - 216 1.682238 4 Br px 292 -1.682238 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.561394D+00 Symmetry=eu - MO Center= 3.9D-13, 3.3D-13, 3.2D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.509680 1 C d 2 91 -2.509680 2 C d 2 - 166 1.387609 3 Br d 2 391 -1.387609 6 Br d 2 - 31 -1.309271 1 C d -1 88 1.309271 2 C d -1 - 15 -1.124017 1 C py 72 -1.124017 2 C py - 141 1.018721 3 Br px 366 1.018721 6 Br px - - Vector 407 Occ=0.000000D+00 E= 3.561394D+00 Symmetry=eu - MO Center= -9.0D-13, 6.5D-13, -4.1D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.509680 1 C d -2 87 -2.509680 2 C d -2 - 291 1.320957 5 Br px 441 1.320957 7 Br px - 33 1.309271 1 C d 1 90 -1.309271 2 C d 1 - 312 1.170033 5 Br d -2 462 -1.170033 7 Br d -2 - 14 -1.124017 1 C px 71 -1.124017 2 C px - - Vector 408 Occ=0.000000D+00 E= 3.632859D+00 Symmetry=a1g - MO Center= 3.6D-13, 2.9D-14, -1.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 10.031994 1 C s 63 10.031994 2 C s - 16 5.695484 1 C pz 73 -5.695484 2 C pz - 5 -2.919586 1 C s 62 -2.919586 2 C s - 216 2.151114 4 Br px 292 -2.151114 5 Br py - 442 2.151114 7 Br py 516 -2.151114 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.657045D+00 Symmetry=eg - MO Center= -3.2D-13, 1.8D-13, -2.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.267270 1 C d 1 90 -3.267270 2 C d 1 - 31 3.172767 1 C d -1 88 3.172767 2 C d -1 - 34 -2.602369 1 C d 2 91 -2.602369 2 C d 2 - 17 2.410633 1 C px 74 -2.410633 2 C px - 18 2.340908 1 C py 75 -2.340908 2 C py - - Vector 410 Occ=0.000000D+00 E= 3.657045D+00 Symmetry=eg - MO Center= 1.1D-12, -1.2D-12, 4.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.267270 1 C d -1 88 3.267270 2 C d -1 - 33 3.172767 1 C d 1 90 3.172767 2 C d 1 - 30 2.602369 1 C d -2 87 2.602369 2 C d -2 - 18 2.410633 1 C py 75 -2.410633 2 C py - 17 -2.340908 1 C px 74 2.340908 2 C px - - Vector 411 Occ=0.000000D+00 E= 3.759266D+00 Symmetry=a2g - MO Center= 3.9D-13, 6.8D-13, 3.9D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.932101 1 C f -3 48 0.932101 1 C f 3 - 99 -0.932101 2 C f -3 105 -0.932101 2 C f 3 - 166 0.664175 3 Br d 2 391 0.664175 6 Br d 2 - 237 0.575193 4 Br d -2 312 -0.575193 5 Br d -2 - 462 -0.575193 7 Br d -2 537 0.575193 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.799942D+00 Symmetry=a2u - MO Center= -1.5D-13, 1.2D-13, -1.3D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.614227 1 C s 63 -15.614227 2 C s - 7 9.518507 1 C s 64 -9.518507 2 C s - 5 -6.063318 1 C s 62 6.063318 2 C s - 125 -3.987995 3 Br s 200 -3.987995 4 Br s - 275 -3.987995 5 Br s 350 3.987995 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.825603D+00 Symmetry=eu - MO Center= 1.2D-13, 6.0D-13, 3.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.604264 1 C d 1 90 -1.604264 2 C d 1 - 31 1.080864 1 C d -1 43 -1.077609 1 C f -2 - 88 -1.080864 2 C d -1 100 -1.077609 2 C f -2 - 143 -0.878321 3 Br pz 368 -0.878321 6 Br pz - 163 0.820370 3 Br d -1 388 -0.820370 6 Br d -1 - - Vector 414 Occ=0.000000D+00 E= 3.825603D+00 Symmetry=eu - MO Center= 6.9D-13, 1.7D-13, -2.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.604264 1 C d -1 88 -1.604264 2 C d -1 - 33 -1.080864 1 C d 1 47 1.077609 1 C f 2 - 90 1.080864 2 C d 1 104 1.077609 2 C f 2 - 313 1.076486 5 Br d -1 463 -1.076486 7 Br d -1 - 240 -0.862249 4 Br d 1 540 0.862249 8 Br d 1 - - Vector 415 Occ=0.000000D+00 E= 3.861339D+00 Symmetry=a1g - MO Center= 6.1D-15, -3.1D-13, 9.4D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.968405 1 C s 64 5.968405 2 C s - 13 3.469101 1 C pz 70 -3.469101 2 C pz - 5 -2.751167 1 C s 62 -2.751167 2 C s - 32 2.558739 1 C d 0 89 2.558739 2 C d 0 - 125 -2.438678 3 Br s 200 -2.438678 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.916260D+00 Symmetry=eg - MO Center= 2.0D-13, 5.3D-14, 1.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.660140 1 C px 71 -3.660140 2 C px - 200 -2.266742 4 Br s 500 -2.266742 8 Br s - 285 -1.863825 5 Br px 435 1.863825 7 Br px - 216 1.777708 4 Br px 516 -1.777708 8 Br px - 288 1.738638 5 Br px 438 -1.738638 7 Br px - - Vector 417 Occ=0.000000D+00 E= 3.916260D+00 Symmetry=eg - MO Center= -7.6D-14, -8.1D-14, 1.8D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.660140 1 C py 72 -3.660140 2 C py - 275 2.251048 5 Br s 425 2.251048 7 Br s - 211 -1.879803 4 Br py 511 1.879803 8 Br py - 214 1.755957 4 Br py 292 1.757570 5 Br py - 442 -1.757570 7 Br py 514 -1.755957 8 Br py - - Vector 418 Occ=0.000000D+00 E= 3.999359D+00 Symmetry=a1g - MO Center= -9.2D-14, -1.6D-14, 5.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.611142 1 C pz 73 -3.611142 2 C pz - 7 -3.260475 1 C s 64 -3.260475 2 C s - 13 -2.530001 1 C pz 70 2.530001 2 C pz - 6 2.467416 1 C s 63 2.467416 2 C s - 143 -1.652947 3 Br pz 218 -1.652947 4 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.022130D+00 Symmetry=eu - MO Center= -1.3D-14, -3.9D-14, -7.4D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 285 -1.545222 5 Br px 288 1.546667 5 Br px - 435 -1.545222 7 Br px 438 1.546667 7 Br px - 140 -1.476998 3 Br pz 365 -1.476998 6 Br pz - 137 1.429507 3 Br pz 362 1.429507 6 Br pz - 211 1.303974 4 Br py 214 -1.301041 4 Br py - - Vector 420 Occ=0.000000D+00 E= 4.022130D+00 Symmetry=eu - MO Center= -3.3D-13, 2.7D-13, -2.4D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.444784 5 Br pz 440 -1.444784 7 Br pz - 287 1.398329 5 Br pz 437 1.398329 7 Br pz - 135 -1.251127 3 Br px 138 1.248820 3 Br px - 360 -1.251127 6 Br px 363 1.248820 6 Br px - 292 1.147574 5 Br py 442 1.147574 7 Br py - - Vector 421 Occ=0.000000D+00 E= 4.036876D+00 Symmetry=eu - MO Center= -1.5D-14, 3.0D-14, 2.8D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.932318 5 Br s 425 -1.932318 7 Br s - 290 1.558125 5 Br pz 440 1.558125 7 Br pz - 214 1.491592 4 Br py 514 1.491592 8 Br py - 211 -1.450630 4 Br py 511 -1.450630 8 Br py - 287 -1.384556 5 Br pz 437 -1.384556 7 Br pz - - Vector 422 Occ=0.000000D+00 E= 4.036876D+00 Symmetry=eu - MO Center= 1.2D-14, -1.7D-14, 1.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 288 1.811210 5 Br px 438 1.811210 7 Br px - 125 1.765628 3 Br s 350 -1.765628 6 Br s - 285 -1.671453 5 Br px 435 -1.671453 7 Br px - 291 -1.631404 5 Br px 441 -1.631404 7 Br px - 200 -1.581246 4 Br s 500 1.581246 8 Br s - - Vector 423 Occ=0.000000D+00 E= 4.082541D+00 Symmetry=a1u - MO Center= 1.9D-13, -1.3D-14, -4.2D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.654392 4 Br py 288 -1.654392 5 Br px - 438 -1.654392 7 Br px 514 -1.654392 8 Br py - 211 1.622202 4 Br py 285 1.622202 5 Br px - 435 1.622202 7 Br px 511 1.622202 8 Br py - 138 1.211099 3 Br px 139 1.211099 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.101335D+00 Symmetry=a2u - MO Center= -6.8D-13, -4.3D-13, 5.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.570858 1 C s 64 -7.570858 2 C s - 6 -1.623319 1 C s 63 1.623319 2 C s - 140 1.481919 3 Br pz 215 1.481919 4 Br pz - 290 1.481919 5 Br pz 365 1.481919 6 Br pz - 440 1.481919 7 Br pz 515 1.481919 8 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.153948D+00 Symmetry=eg - MO Center= 3.4D-13, -3.0D-13, 7.4D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 1.996283 3 Br pz 365 -1.996283 6 Br pz - 137 -1.795939 3 Br pz 362 1.795939 6 Br pz - 143 -1.716963 3 Br pz 368 1.716963 6 Br pz - 215 -1.465653 4 Br pz 515 1.465653 8 Br pz - 212 1.318562 4 Br pz 512 -1.318562 8 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.153948D+00 Symmetry=eg - MO Center= 3.2D-13, 4.1D-13, 2.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 1.998750 5 Br pz 440 -1.998750 7 Br pz - 287 -1.798158 5 Br pz 437 1.798158 7 Br pz - 293 -1.719085 5 Br pz 443 1.719085 7 Br pz - 215 -1.458914 4 Br pz 515 1.458914 8 Br pz - 212 1.312500 4 Br pz 512 -1.312500 8 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.159950D+00 Symmetry=a2g - MO Center= 1.3D-13, -2.2D-13, 1.5D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.760957 4 Br py 288 -1.760957 5 Br px - 438 1.760957 7 Br px 514 1.760957 8 Br py - 211 1.643280 4 Br py 285 1.643280 5 Br px - 435 -1.643280 7 Br px 511 -1.643280 8 Br py - 138 1.289110 3 Br px 139 1.289110 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.171504D+00 Symmetry=eg - MO Center= 1.8D-13, 1.5D-13, 6.6D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.573139 1 C px 68 -2.573139 2 C px - 17 -1.946969 1 C px 74 1.946969 2 C px - 216 1.233208 4 Br px 516 -1.233208 8 Br px - 141 1.215510 3 Br px 366 -1.215510 6 Br px - 291 1.170026 5 Br px 441 -1.170026 7 Br px - - Vector 429 Occ=0.000000D+00 E= 4.171504D+00 Symmetry=eg - MO Center= 2.0D-14, 1.7D-14, 8.4D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.573139 1 C py 69 -2.573139 2 C py - 18 -1.946969 1 C py 75 1.946969 2 C py - 292 1.242470 5 Br py 442 -1.242470 7 Br py - 142 1.196986 3 Br py 367 -1.196986 6 Br py - 217 1.179288 4 Br py 517 -1.179288 8 Br py - - Vector 430 Occ=0.000000D+00 E= 4.195225D+00 Symmetry=eu - MO Center= 1.0D-13, -2.4D-15, -2.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.264406 1 C px 68 2.264406 2 C px - 12 -1.525262 1 C py 69 -1.525262 2 C py - 141 1.389743 3 Br px 366 1.389743 6 Br px - 216 1.312022 4 Br px 516 1.312022 8 Br px - 162 -1.274260 3 Br d -2 387 1.274260 6 Br d -2 - - Vector 431 Occ=0.000000D+00 E= 4.195225D+00 Symmetry=eu - MO Center= 4.8D-14, 1.1D-13, 7.3D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.264406 1 C py 69 2.264406 2 C py - 292 1.674699 5 Br py 442 1.674699 7 Br py - 11 1.525262 1 C px 68 1.525262 2 C px - 216 1.275115 4 Br px 516 1.275115 8 Br px - 275 1.086692 5 Br s 425 -1.086692 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.210270D+00 Symmetry=a2u - MO Center= -1.3D-12, -2.6D-13, -1.5D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.604466 1 C s 64 -4.604466 2 C s - 125 -3.186378 3 Br s 200 -3.186378 4 Br s - 275 -3.186378 5 Br s 350 3.186378 6 Br s - 425 3.186378 7 Br s 500 3.186378 8 Br s - 16 2.760425 1 C pz 73 2.760425 2 C pz - - Vector 433 Occ=0.000000D+00 E= 4.330305D+00 Symmetry=a1g - MO Center= -1.2D-13, 6.1D-14, 1.4D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.198569 1 C s 64 5.198569 2 C s - 125 -2.018061 3 Br s 200 -2.018061 4 Br s - 275 -2.018061 5 Br s 350 -2.018061 6 Br s - 425 -2.018061 7 Br s 500 -2.018061 8 Br s - 213 -1.865132 4 Br px 289 1.865132 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.508159D+00 Symmetry=eg - MO Center= 1.1D-12, 7.2D-13, 2.2D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.539092 4 Br s 500 5.539092 8 Br s - 275 -4.536062 5 Br s 425 -4.536062 7 Br s - 216 -4.361714 4 Br px 516 4.361714 8 Br px - 14 -3.631394 1 C px 71 3.631394 2 C px - 292 -3.601572 5 Br py 442 3.601572 7 Br py - - Vector 435 Occ=0.000000D+00 E= 4.508159D+00 Symmetry=eg - MO Center= 3.0D-13, -2.9D-13, 2.4D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.816893 3 Br s 350 5.816893 6 Br s - 275 -3.777096 5 Br s 425 -3.777096 7 Br s - 15 -3.631394 1 C py 72 3.631394 2 C py - 141 3.369652 3 Br px 366 -3.369652 6 Br px - 142 -3.292421 3 Br py 367 3.292421 6 Br py - - Vector 436 Occ=0.000000D+00 E= 4.556597D+00 Symmetry=eu - MO Center= -3.5D-13, -1.8D-13, -3.7D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.871964 4 Br s 500 -6.871964 8 Br s - 275 -5.722731 5 Br s 425 5.722731 7 Br s - 216 -4.515248 4 Br px 516 -4.515248 8 Br px - 292 -3.802101 5 Br py 442 -3.802101 7 Br py - 14 -3.737704 1 C px 71 -3.737704 2 C px - - Vector 437 Occ=0.000000D+00 E= 4.556597D+00 Symmetry=eu - MO Center= 3.5D-14, -1.1D-13, -8.8D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.271551 3 Br s 350 -7.271551 6 Br s - 275 -4.631041 5 Br s 425 4.631041 7 Br s - 15 -3.737704 1 C py 72 -3.737704 2 C py - 141 3.516472 3 Br px 366 3.516472 6 Br px - 142 -3.408133 3 Br py 367 -3.408133 6 Br py - - Vector 438 Occ=0.000000D+00 E= 4.612868D+00 Symmetry=a2u - MO Center= -7.2D-15, -7.2D-15, 2.3D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.308589 1 C s 63 -9.308589 2 C s - 16 -4.809560 1 C pz 73 -4.809560 2 C pz - 7 4.333088 1 C s 64 -4.333088 2 C s - 13 -3.522672 1 C pz 70 -3.522672 2 C pz - 5 -2.939839 1 C s 62 2.939839 2 C s - - Vector 439 Occ=0.000000D+00 E= 4.798375D+00 Symmetry=eg - MO Center= -1.8D-13, -4.4D-14, -6.5D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.282340 1 C d -1 88 1.282340 2 C d -1 - 33 0.989149 1 C d 1 90 0.989149 2 C d 1 - 18 0.855385 1 C py 75 -0.855385 2 C py - 17 -0.659811 1 C px 74 0.659811 2 C px - 15 -0.578376 1 C py 72 0.578376 2 C py - - Vector 440 Occ=0.000000D+00 E= 4.798375D+00 Symmetry=eg - MO Center= -8.5D-14, -1.1D-13, -1.7D-13, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.282340 1 C d 1 90 1.282340 2 C d 1 - 31 -0.989149 1 C d -1 88 -0.989149 2 C d -1 - 17 -0.855385 1 C px 74 0.855385 2 C px - 18 -0.659811 1 C py 75 0.659811 2 C py - 240 0.583227 4 Br d 1 540 0.583227 8 Br d 1 - - Vector 441 Occ=0.000000D+00 E= 4.884225D+00 Symmetry=a1u - MO Center= -4.3D-13, -2.1D-14, -2.9D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.544237 4 Br d -1 305 -0.544237 5 Br d 1 - 455 0.544237 7 Br d 1 528 -0.544237 8 Br d -1 - 233 -0.452103 4 Br d -1 310 0.452103 5 Br d 1 - 460 -0.452103 7 Br d 1 533 0.452103 8 Br d -1 - 153 -0.398409 3 Br d -1 155 0.398409 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.935475D+00 Symmetry=eu - MO Center= -2.0D-13, -2.5D-14, -3.9D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.502539 1 C d -2 87 -1.502539 2 C d -2 - 14 1.421777 1 C px 71 1.421777 2 C px - 125 1.056378 3 Br s 350 -1.056378 6 Br s - 15 -0.971750 1 C py 72 -0.971750 2 C py - 141 0.812294 3 Br px 366 0.812294 6 Br px - - Vector 443 Occ=0.000000D+00 E= 4.935475D+00 Symmetry=eu - MO Center= -1.3D-13, -1.1D-14, 3.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.502539 1 C d 2 91 -1.502539 2 C d 2 - 15 1.421777 1 C py 72 1.421777 2 C py - 275 1.014159 5 Br s 425 -1.014159 7 Br s - 14 0.971750 1 C px 71 0.971750 2 C px - 292 0.974379 5 Br py 442 0.974379 7 Br py - - Vector 444 Occ=0.000000D+00 E= 4.953238D+00 Symmetry=a2u - MO Center= -5.7D-14, -1.1D-13, -4.5D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.422348 1 C s 64 -4.422348 2 C s - 16 -3.070098 1 C pz 73 -3.070098 2 C pz - 13 1.000242 1 C pz 70 1.000242 2 C pz - 125 -0.591379 3 Br s 200 -0.591379 4 Br s - 275 -0.591379 5 Br s 350 0.591379 6 Br s - - Vector 445 Occ=0.000000D+00 E= 4.983570D+00 Symmetry=a1g - MO Center= -2.4D-12, -9.4D-13, -1.3D-12, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.513419 1 C s 64 2.513419 2 C s - 16 -1.263261 1 C pz 73 1.263261 2 C pz - 125 -0.986874 3 Br s 200 -0.986874 4 Br s - 275 -0.986874 5 Br s 350 -0.986874 6 Br s - 425 -0.986874 7 Br s 500 -0.986874 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.998233D+00 Symmetry=eg - MO Center= 2.3D-13, -6.0D-14, 1.1D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.765049 1 C px 71 -3.765049 2 C px - 200 -2.855594 4 Br s 500 -2.855594 8 Br s - 15 2.671596 1 C py 72 -2.671596 2 C py - 275 2.345474 5 Br s 425 2.345474 7 Br s - 216 1.749033 4 Br px 516 -1.749033 8 Br px - - Vector 447 Occ=0.000000D+00 E= 4.998233D+00 Symmetry=eg - MO Center= 4.3D-13, 4.0D-13, -2.0D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.765049 1 C py 72 -3.765049 2 C py - 125 -3.002838 3 Br s 350 -3.002838 6 Br s - 14 -2.671596 1 C px 71 2.671596 2 C px - 275 1.943196 5 Br s 425 1.943196 7 Br s - 18 1.586065 1 C py 75 -1.586065 2 C py - - Vector 448 Occ=0.000000D+00 E= 5.000732D+00 Symmetry=eu - MO Center= -5.0D-13, 3.0D-13, -6.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.620557 5 Br d 0 454 -0.620557 7 Br d 0 - 303 0.549207 5 Br d -1 453 -0.549207 7 Br d -1 - 309 -0.522993 5 Br d 0 459 0.522993 7 Br d 0 - 229 -0.474092 4 Br d 0 529 0.474092 8 Br d 0 - 308 -0.471163 5 Br d -1 458 0.471163 7 Br d -1 - - Vector 449 Occ=0.000000D+00 E= 5.000732D+00 Symmetry=eu - MO Center= -5.6D-13, -9.2D-14, -4.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.631996 3 Br d 0 379 -0.631996 6 Br d 0 - 152 -0.558862 3 Br d -2 377 0.558862 6 Br d -2 - 159 -0.532634 3 Br d 0 384 0.532634 6 Br d 0 - 157 0.527602 3 Br d -2 382 -0.527602 6 Br d -2 - 125 0.447996 3 Br s 350 -0.447996 6 Br s - - Vector 450 Occ=0.000000D+00 E= 5.018739D+00 Symmetry=a1g - MO Center= 1.7D-14, 3.0D-14, 1.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.897219 1 C s 64 0.897219 2 C s - 6 -0.622263 1 C s 63 -0.622263 2 C s - 19 -0.585431 1 C pz 76 0.585431 2 C pz - 154 -0.564816 3 Br d 0 229 -0.564816 4 Br d 0 - 304 -0.564816 5 Br d 0 379 -0.564816 6 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.035069D+00 Symmetry=a1g - MO Center= 2.4D-12, 3.9D-13, -9.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.477053 1 C pz 73 -2.477053 2 C pz - 19 1.635727 1 C pz 76 -1.635727 2 C pz - 6 1.380290 1 C s 63 1.380290 2 C s - 13 -1.224739 1 C pz 70 1.224739 2 C pz - 32 -0.719744 1 C d 0 89 -0.719744 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.057499D+00 Symmetry=eg - MO Center= 3.4D-13, 6.1D-14, 3.6D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.840948 3 Br s 350 2.840948 6 Br s - 141 1.669335 3 Br px 142 -1.667324 3 Br py - 366 -1.669335 6 Br px 367 1.667324 6 Br py - 200 -1.613494 4 Br s 500 -1.613494 8 Br s - 216 1.298209 4 Br px 516 -1.298209 8 Br px - - Vector 453 Occ=0.000000D+00 E= 5.057499D+00 Symmetry=eg - MO Center= 6.2D-12, 1.1D-11, -9.7D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.571773 5 Br s 425 -2.571773 7 Br s - 200 2.348893 4 Br s 500 2.348893 8 Br s - 292 -2.061024 5 Br py 442 2.061024 7 Br py - 216 -1.881594 4 Br px 516 1.881594 8 Br px - 15 -1.277284 1 C py 72 1.277284 2 C py - - Vector 454 Occ=0.000000D+00 E= 5.059497D+00 Symmetry=a1u - MO Center= 1.2D-12, -2.1D-12, -8.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.533492 3 Br d 2 391 -0.533492 6 Br d 2 - 228 -0.494599 4 Br d -1 305 0.494599 5 Br d 1 - 455 -0.494599 7 Br d 1 528 0.494599 8 Br d -1 - 237 0.462017 4 Br d -2 312 -0.462017 5 Br d -2 - 462 0.462017 7 Br d -2 537 -0.462017 8 Br d -2 - - Vector 455 Occ=0.000000D+00 E= 5.060909D+00 Symmetry=a2u - MO Center= -7.3D-12, -8.6D-12, 1.1D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -8.137329 1 C pz 73 -8.137329 2 C pz - 7 8.019221 1 C s 64 -8.019221 2 C s - 19 -2.911379 1 C pz 76 -2.911379 2 C pz - 32 2.006960 1 C d 0 89 -2.006960 2 C d 0 - 125 1.788023 3 Br s 200 1.788023 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.092264D+00 Symmetry=eu - MO Center= -3.2D-12, -3.8D-12, -4.2D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.235370 1 C d 2 91 -1.235370 2 C d 2 - 31 -0.764650 1 C d -1 88 0.764650 2 C d -1 - 275 -0.755557 5 Br s 425 0.755557 7 Br s - 292 -0.663570 5 Br py 442 -0.663570 7 Br py - 141 0.605937 3 Br px 366 0.605937 6 Br px - - Vector 457 Occ=0.000000D+00 E= 5.092264D+00 Symmetry=eu - MO Center= -4.5D-12, 2.2D-12, -5.8D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.235370 1 C d -2 87 -1.235370 2 C d -2 - 125 -0.778245 3 Br s 350 0.778245 6 Br s - 33 0.764650 1 C d 1 90 -0.764650 2 C d 1 - 291 0.730046 5 Br px 441 0.730046 7 Br px - 305 0.665997 5 Br d 1 455 -0.665997 7 Br d 1 - - Vector 458 Occ=0.000000D+00 E= 5.096550D+00 Symmetry=eg - MO Center= -2.8D-12, -1.4D-12, -7.1D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.071852 1 C px 74 -2.071852 2 C px - 14 -1.593424 1 C px 71 1.593424 2 C px - 33 -0.751630 1 C d 1 90 -0.751630 2 C d 1 - 305 0.642180 5 Br d 1 455 0.642180 7 Br d 1 - 218 -0.620138 4 Br pz 518 0.620138 8 Br pz - - Vector 459 Occ=0.000000D+00 E= 5.096550D+00 Symmetry=eg - MO Center= 7.1D-12, 3.4D-12, 6.3D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.071852 1 C py 75 -2.071852 2 C py - 15 -1.593424 1 C py 72 1.593424 2 C py - 31 0.751630 1 C d -1 88 0.751630 2 C d -1 - 228 -0.687662 4 Br d -1 528 -0.687662 8 Br d -1 - 233 0.634286 4 Br d -1 533 0.634286 8 Br d -1 - - Vector 460 Occ=0.000000D+00 E= 5.098665D+00 Symmetry=eu - MO Center= 2.2D-12, -1.4D-12, 7.8D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.157232 1 C py 72 1.157232 2 C py - 18 0.979015 1 C py 75 0.979015 2 C py - 12 -0.843252 1 C py 69 -0.843252 2 C py - 275 0.822901 5 Br s 425 -0.822901 7 Br s - 166 -0.780170 3 Br d 2 391 0.780170 6 Br d 2 - - Vector 461 Occ=0.000000D+00 E= 5.098665D+00 Symmetry=eu - MO Center= 5.7D-13, 1.4D-12, 4.3D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.157232 1 C px 71 1.157232 2 C px - 17 0.979015 1 C px 74 0.979015 2 C px - 11 -0.843252 1 C px 68 -0.843252 2 C px - 125 0.843850 3 Br s 350 -0.843850 6 Br s - 15 -0.742519 1 C py 72 -0.742519 2 C py - - Vector 462 Occ=0.000000D+00 E= 5.156251D+00 Symmetry=a2g - MO Center= -7.1D-12, -1.1D-11, 7.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.747530 4 Br d -1 305 -0.747530 5 Br d 1 - 455 -0.747530 7 Br d 1 528 0.747530 8 Br d -1 - 233 -0.724111 4 Br d -1 310 0.724111 5 Br d 1 - 460 0.724111 7 Br d 1 533 -0.724111 8 Br d -1 - 153 -0.547230 3 Br d -1 155 0.547230 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.188067D+00 Symmetry=a2g - MO Center= 3.0D-13, -1.1D-13, 3.1D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.739888 3 Br d 2 386 0.739888 6 Br d 2 - 156 -0.670717 3 Br d 2 381 -0.670717 6 Br d 2 - 166 -0.658790 3 Br d 2 391 -0.658790 6 Br d 2 - 232 0.640761 4 Br d -2 307 -0.640761 5 Br d -2 - 457 -0.640761 7 Br d -2 532 0.640761 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.262428D+00 Symmetry=eu - MO Center= 8.1D-12, 1.1D-11, 6.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.673043 5 Br d 1 460 0.673043 7 Br d 1 - 159 -0.659856 3 Br d 0 384 0.659856 6 Br d 0 - 305 0.649491 5 Br d 1 455 -0.649491 7 Br d 1 - 154 0.641510 3 Br d 0 379 -0.641510 6 Br d 0 - 233 -0.483604 4 Br d -1 533 0.483604 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.262428D+00 Symmetry=eu - MO Center= 3.1D-13, 8.6D-14, -4.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.635807 5 Br d 0 459 -0.635807 7 Br d 0 - 304 -0.618129 5 Br d 0 454 0.618129 7 Br d 0 - 158 -0.614397 3 Br d -1 383 0.614397 6 Br d -1 - 233 -0.598405 4 Br d -1 533 0.598405 8 Br d -1 - 153 0.589314 3 Br d -1 378 -0.589314 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.305475D+00 Symmetry=eg - MO Center= -3.5D-13, -4.3D-13, -3.3D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.045746 1 C d -1 88 2.045746 2 C d -1 - 30 0.786547 1 C d -2 87 0.786547 2 C d -2 - 33 0.753478 1 C d 1 90 0.753478 2 C d 1 - 227 -0.669632 4 Br d -2 527 -0.669632 8 Br d -2 - 18 -0.650187 1 C py 75 0.650187 2 C py - - Vector 467 Occ=0.000000D+00 E= 5.305475D+00 Symmetry=eg - MO Center= -1.1D-13, 5.2D-14, 1.6D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.045746 1 C d 1 90 2.045746 2 C d 1 - 34 0.786547 1 C d 2 91 0.786547 2 C d 2 - 31 -0.753478 1 C d -1 88 -0.753478 2 C d -1 - 156 -0.716003 3 Br d 2 381 -0.716003 6 Br d 2 - 161 0.665576 3 Br d 2 386 0.665576 6 Br d 2 - - Vector 468 Occ=0.000000D+00 E= 5.341826D+00 Symmetry=a2u - MO Center= -6.4D-13, -4.0D-13, 6.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.588392 1 C s 63 -3.588392 2 C s - 7 -2.836641 1 C s 64 2.836641 2 C s - 16 2.049833 1 C pz 73 2.049833 2 C pz - 5 -1.107442 1 C s 62 1.107442 2 C s - 13 -0.987325 1 C pz 70 -0.987325 2 C pz - - Vector 469 Occ=0.000000D+00 E= 5.400563D+00 Symmetry=eg - MO Center= 1.6D-13, -1.6D-13, -1.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.987123 1 C d 1 90 1.987123 2 C d 1 - 31 1.650952 1 C d -1 88 1.650952 2 C d -1 - 124 -1.158317 3 Br s 349 -1.158317 6 Br s - 159 0.902385 3 Br d 0 384 0.902385 6 Br d 0 - 154 -0.770519 3 Br d 0 379 -0.770519 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.400563D+00 Symmetry=eg - MO Center= 1.0D-12, 6.7D-13, 5.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.987123 1 C d -1 88 1.987123 2 C d -1 - 33 -1.650952 1 C d 1 90 -1.650952 2 C d 1 - 274 1.056648 5 Br s 424 1.056648 7 Br s - 199 -0.949615 4 Br s 499 -0.949615 8 Br s - 309 -0.823180 5 Br d 0 459 -0.823180 7 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.434816D+00 Symmetry=a1u - MO Center= 3.9D-13, 1.1D-13, -9.8D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.726925 3 Br d 2 386 0.726925 6 Br d 2 - 156 0.680522 3 Br d 2 381 -0.680522 6 Br d 2 - 232 -0.629535 4 Br d -2 307 0.629535 5 Br d -2 - 457 -0.629535 7 Br d -2 532 0.629535 8 Br d -2 - 227 0.589349 4 Br d -2 302 -0.589349 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.445925D+00 Symmetry=eu - MO Center= 2.0D-13, 2.0D-13, 1.4D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.452386 1 C d 2 91 -1.452386 2 C d 2 - 18 1.130915 1 C py 75 1.130915 2 C py - 275 1.082541 5 Br s 425 -1.082541 7 Br s - 274 1.054426 5 Br s 424 -1.054426 7 Br s - 200 -0.863397 4 Br s 500 0.863397 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.445925D+00 Symmetry=eu - MO Center= -1.2D-13, -9.8D-14, 5.4D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.452386 1 C d -2 87 -1.452386 2 C d -2 - 17 1.130915 1 C px 74 1.130915 2 C px - 125 1.123487 3 Br s 350 -1.123487 6 Br s - 124 1.094309 3 Br s 349 -1.094309 6 Br s - 18 -0.761739 1 C py 75 -0.761739 2 C py - - Vector 474 Occ=0.000000D+00 E= 5.611642D+00 Symmetry=a2g - MO Center= 7.5D-14, 6.6D-14, 2.6D-13, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.457198 3 Br d 2 386 0.457198 6 Br d 2 - 50 0.440649 1 C g -3 56 0.440649 1 C g 3 - 107 0.440649 2 C g -3 113 0.440649 2 C g 3 - 156 -0.424441 3 Br d 2 381 -0.424441 6 Br d 2 - 232 0.395945 4 Br d -2 307 -0.395945 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.620281D+00 Symmetry=eg - MO Center= 1.9D-13, 4.3D-14, -3.7D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -1.406481 4 Br s 499 -1.406481 8 Br s - 14 1.336402 1 C px 71 -1.336402 2 C px - 124 0.708534 3 Br s 349 0.708534 6 Br s - 235 0.695076 4 Br d 1 274 0.697946 5 Br s - 424 0.697946 7 Br s 535 0.695076 8 Br d 1 - - Vector 476 Occ=0.000000D+00 E= 5.620281D+00 Symmetry=eg - MO Center= 9.0D-14, 1.1D-13, -1.5D-13, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.336402 1 C py 72 -1.336402 2 C py - 274 1.221104 5 Br s 424 1.221104 7 Br s - 124 -1.214991 3 Br s 349 -1.214991 6 Br s - 308 -0.581698 5 Br d -1 458 -0.581698 7 Br d -1 - 289 0.574094 5 Br py 439 -0.574094 7 Br py - - Vector 477 Occ=0.000000D+00 E= 5.709451D+00 Symmetry=a1g - MO Center= 6.2D-14, 5.3D-14, 4.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.715584 1 C pz 73 -1.715584 2 C pz - 7 -1.493213 1 C s 64 -1.493213 2 C s - 13 -1.093207 1 C pz 70 1.093207 2 C pz - 5 0.833668 1 C s 62 0.833668 2 C s - 6 -0.737239 1 C s 63 -0.737239 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.822997D+00 Symmetry=eu - MO Center= -4.2D-14, -9.3D-14, -2.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.035374 1 C py 72 3.035374 2 C py - 274 2.479349 5 Br s 424 -2.479349 7 Br s - 14 2.044511 1 C px 71 2.044511 2 C px - 199 -1.977444 4 Br s 499 1.977444 8 Br s - 31 1.686050 1 C d -1 88 -1.686050 2 C d -1 - - Vector 479 Occ=0.000000D+00 E= 5.822997D+00 Symmetry=eu - MO Center= -1.1D-14, 2.0D-15, 1.7D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.035374 1 C px 71 3.035374 2 C px - 124 2.573131 3 Br s 349 -2.573131 6 Br s - 15 -2.044511 1 C py 72 -2.044511 2 C py - 199 -1.721228 4 Br s 499 1.721228 8 Br s - 33 -1.686050 1 C d 1 90 1.686050 2 C d 1 - - Vector 480 Occ=0.000000D+00 E= 5.868259D+00 Symmetry=a2u - MO Center= 8.1D-15, 1.6D-14, 1.8D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.330809 1 C s 64 -7.330809 2 C s - 16 -6.369763 1 C pz 73 -6.369763 2 C pz - 6 5.035016 1 C s 63 -5.035016 2 C s - 13 -2.253474 1 C pz 70 -2.253474 2 C pz - 32 2.124834 1 C d 0 89 -2.124834 2 C d 0 - - Vector 481 Occ=0.000000D+00 E= 6.079703D+00 Symmetry=a1g - MO Center= -1.5D-13, -2.8D-13, -5.8D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.572223 1 C s 63 4.572223 2 C s - 16 3.095252 1 C pz 73 -3.095252 2 C pz - 32 -2.222961 1 C d 0 89 -2.222961 2 C d 0 - 7 -2.076290 1 C s 64 -2.076290 2 C s - 13 -1.409846 1 C pz 70 1.409846 2 C pz - - Vector 482 Occ=0.000000D+00 E= 6.093456D+00 Symmetry=eu - MO Center= 2.2D-13, 3.0D-13, 2.7D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.620586 5 Br s 424 -1.620586 7 Br s - 199 -1.292524 4 Br s 499 1.292524 8 Br s - 15 1.263238 1 C py 72 1.263238 2 C py - 34 0.890194 1 C d 2 91 -0.890194 2 C d 2 - 14 0.850868 1 C px 71 0.850868 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.093456D+00 Symmetry=eu - MO Center= -1.7D-13, -2.7D-13, -1.4D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.681885 3 Br s 349 -1.681885 6 Br s - 14 1.263238 1 C px 71 1.263238 2 C px - 199 -1.125052 4 Br s 499 1.125052 8 Br s - 30 0.890194 1 C d -2 87 -0.890194 2 C d -2 - 15 -0.850868 1 C py 72 -0.850868 2 C py - - Vector 484 Occ=0.000000D+00 E= 6.099460D+00 Symmetry=eg - MO Center= -1.1D-13, 2.8D-13, 1.6D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.172125 1 C d 1 90 2.172125 2 C d 1 - 14 2.105543 1 C px 71 -2.105543 2 C px - 31 1.271704 1 C d -1 88 1.271704 2 C d -1 - 15 -1.232722 1 C py 72 1.232722 2 C py - 125 -1.056376 3 Br s 350 -1.056376 6 Br s - - Vector 485 Occ=0.000000D+00 E= 6.099460D+00 Symmetry=eg - MO Center= 2.1D-13, 7.4D-14, -7.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -2.172125 1 C d -1 88 -2.172125 2 C d -1 - 15 2.105543 1 C py 72 -2.105543 2 C py - 33 1.271704 1 C d 1 90 1.271704 2 C d 1 - 14 1.232722 1 C px 71 -1.232722 2 C px - 275 -1.052948 5 Br s 425 -1.052948 7 Br s - - Vector 486 Occ=0.000000D+00 E= 6.252794D+00 Symmetry=a2u - MO Center= 6.6D-14, 2.7D-14, 5.0D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.271070 1 C s 63 -6.271070 2 C s - 5 -1.935756 1 C s 62 1.935756 2 C s - 13 -1.441288 1 C pz 70 -1.441288 2 C pz - 45 -1.162961 1 C f 0 102 -1.162961 2 C f 0 - 124 -1.081337 3 Br s 199 -1.081337 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.279605D+00 Symmetry=eu - MO Center= -8.0D-15, -1.4D-14, 6.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.920772 1 C d 2 91 -0.920772 2 C d 2 - 26 0.782376 1 C d -1 83 -0.782376 2 C d -1 - 29 -0.716852 1 C d 2 86 0.716852 2 C d 2 - 31 -0.702794 1 C d -1 88 0.702794 2 C d -1 - 21 -0.656575 1 C d -1 78 0.656575 2 C d -1 - - Vector 488 Occ=0.000000D+00 E= 6.279605D+00 Symmetry=eu - MO Center= 1.2D-14, -3.0D-15, -2.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.920772 1 C d -2 87 -0.920772 2 C d -2 - 28 -0.782376 1 C d 1 85 0.782376 2 C d 1 - 25 -0.716852 1 C d -2 82 0.716852 2 C d -2 - 33 0.702794 1 C d 1 90 -0.702794 2 C d 1 - 23 0.656575 1 C d 1 80 -0.656575 2 C d 1 - - Vector 489 Occ=0.000000D+00 E= 6.331852D+00 Symmetry=a1g - MO Center= 3.0D-14, 5.0D-15, 1.2D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.852507 1 C d 0 89 -1.852507 2 C d 0 - 16 1.839050 1 C pz 73 -1.839050 2 C pz - 13 -1.597621 1 C pz 70 1.597621 2 C pz - 45 1.207020 1 C f 0 102 -1.207020 2 C f 0 - 6 1.082151 1 C s 63 1.082151 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.452625D+00 Symmetry=eg - MO Center= -5.1D-13, 8.1D-14, 3.6D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.762550 1 C d 1 90 1.762550 2 C d 1 - 46 -1.658301 1 C f 1 103 1.658301 2 C f 1 - 11 1.083567 1 C px 68 -1.083567 2 C px - 39 0.805795 1 C f 1 96 -0.805795 2 C f 1 - 14 0.800796 1 C px 71 -0.800796 2 C px - - Vector 491 Occ=0.000000D+00 E= 6.452625D+00 Symmetry=eg - MO Center= -2.8D-14, 7.9D-14, 1.8D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.762550 1 C d -1 88 1.762550 2 C d -1 - 44 -1.658301 1 C f -1 101 1.658301 2 C f -1 - 12 -1.083567 1 C py 69 1.083567 2 C py - 37 0.805795 1 C f -1 94 -0.805795 2 C f -1 - 15 -0.800796 1 C py 72 0.800796 2 C py - - Vector 492 Occ=0.000000D+00 E= 6.461854D+00 Symmetry=a2u - MO Center= 4.9D-13, -1.5D-13, 6.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 6.503107 1 C pz 73 6.503107 2 C pz - 32 -2.009822 1 C d 0 89 2.009822 2 C d 0 - 13 -1.735655 1 C pz 70 -1.735655 2 C pz - 124 -1.247362 3 Br s 199 -1.247362 4 Br s - 274 -1.247362 5 Br s 349 1.247362 6 Br s - - Vector 493 Occ=0.000000D+00 E= 6.478454D+00 Symmetry=a1u - MO Center= 7.9D-14, 3.2D-14, -1.5D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.798533 1 C f -3 48 0.798533 1 C f 3 - 99 0.798533 2 C f -3 105 0.798533 2 C f 3 - 35 -0.622046 1 C f -3 41 -0.622046 1 C f 3 - 92 -0.622046 2 C f -3 98 -0.622046 2 C f 3 - 166 0.283793 3 Br d 2 391 -0.283793 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.565967D+00 Symmetry=eg - MO Center= -1.9D-15, 9.7D-15, -1.8D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.833746 1 C py 72 -1.833746 2 C py - 14 1.811251 1 C px 71 -1.811251 2 C px - 34 1.797155 1 C d 2 91 1.797155 2 C d 2 - 274 1.187282 5 Br s 424 1.187282 7 Br s - 199 -1.178851 4 Br s 499 -1.178851 8 Br s - - Vector 495 Occ=0.000000D+00 E= 6.565967D+00 Symmetry=eg - MO Center= -1.7D-14, -1.4D-14, -6.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.833746 1 C px 71 -1.833746 2 C px - 15 -1.811251 1 C py 72 1.811251 2 C py - 30 1.797155 1 C d -2 87 1.797155 2 C d -2 - 124 1.366088 3 Br s 349 1.366088 6 Br s - 43 0.897918 1 C f -2 100 -0.897918 2 C f -2 - - Vector 496 Occ=0.000000D+00 E= 6.633411D+00 Symmetry=a1g - MO Center= 1.7D-14, -1.1D-14, 5.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -2.185626 1 C s 64 -2.185626 2 C s - 6 2.037523 1 C s 63 2.037523 2 C s - 124 1.050613 3 Br s 199 1.050613 4 Br s - 274 1.050613 5 Br s 349 1.050613 6 Br s - 424 1.050613 7 Br s 499 1.050613 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.711505D+00 Symmetry=a2u - MO Center= 2.1D-14, 7.9D-15, -5.8D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -6.950074 1 C pz 73 -6.950074 2 C pz - 7 6.835236 1 C s 64 -6.835236 2 C s - 32 2.587518 1 C d 0 89 -2.587518 2 C d 0 - 6 2.501969 1 C s 63 -2.501969 2 C s - 27 1.202257 1 C d 0 84 -1.202257 2 C d 0 - - Vector 498 Occ=0.000000D+00 E= 6.720380D+00 Symmetry=eu - MO Center= 2.2D-14, 4.8D-15, -3.2D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.810511 1 C px 71 3.810511 2 C px - 199 -2.750729 4 Br s 499 2.750729 8 Br s - 124 2.136102 3 Br s 349 -2.136102 6 Br s - 30 2.022351 1 C d -2 87 -2.022351 2 C d -2 - 216 1.995959 4 Br px 516 1.995959 8 Br px - - Vector 499 Occ=0.000000D+00 E= 6.720380D+00 Symmetry=eu - MO Center= 1.9D-14, 3.9D-14, 1.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.810511 1 C py 72 3.810511 2 C py - 274 2.821413 5 Br s 424 -2.821413 7 Br s - 292 2.043074 5 Br py 442 2.043074 7 Br py - 34 2.022351 1 C d 2 91 -2.022351 2 C d 2 - 124 -1.942990 3 Br s 349 1.942990 6 Br s - - Vector 500 Occ=0.000000D+00 E= 6.814015D+00 Symmetry=a2g - MO Center= 1.8D-14, -1.2D-14, 1.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.022753 1 C f -3 48 1.022753 1 C f 3 - 99 -1.022753 2 C f -3 105 -1.022753 2 C f 3 - 35 -0.684978 1 C f -3 41 -0.684978 1 C f 3 - 92 0.684978 2 C f -3 98 0.684978 2 C f 3 - 217 -0.353283 4 Br py 291 -0.353283 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.984231D+00 Symmetry=eu - MO Center= -1.2D-13, -8.3D-14, -8.7D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.868189 1 C d 2 86 0.868189 2 C d 2 - 28 0.840695 1 C d 1 85 -0.840695 2 C d 1 - 200 0.787131 4 Br s 500 -0.787131 8 Br s - 216 -0.681328 4 Br px 516 -0.681328 8 Br px - 14 -0.604370 1 C px 71 -0.604370 2 C px - - Vector 502 Occ=0.000000D+00 E= 6.984231D+00 Symmetry=eu - MO Center= 1.7D-14, -5.5D-14, -1.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.868189 1 C d -2 82 -0.868189 2 C d -2 - 26 -0.840695 1 C d -1 83 0.840695 2 C d -1 - 125 0.683164 3 Br s 275 -0.680188 5 Br s - 350 -0.683164 6 Br s 425 0.680188 7 Br s - 15 -0.604370 1 C py 72 -0.604370 2 C py - - Vector 503 Occ=0.000000D+00 E= 7.029516D+00 Symmetry=eu - MO Center= -2.2D-13, 7.9D-15, -5.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.215990 4 Br s 500 -1.215990 8 Br s - 275 -1.058648 5 Br s 425 1.058648 7 Br s - 218 -0.896356 4 Br pz 518 -0.896356 8 Br pz - 293 0.780373 5 Br pz 443 0.780373 7 Br pz - 14 -0.698150 1 C px 29 -0.699055 1 C d 2 - - Vector 504 Occ=0.000000D+00 E= 7.029516D+00 Symmetry=eu - MO Center= 1.7D-14, -9.6D-14, -2.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.313263 3 Br s 350 -1.313263 6 Br s - 143 -0.968060 3 Br pz 368 -0.968060 6 Br pz - 275 -0.792894 5 Br s 425 0.792894 7 Br s - 15 -0.698150 1 C py 25 0.699055 1 C d -2 - 72 -0.698150 2 C py 82 -0.699055 2 C d -2 - - Vector 505 Occ=0.000000D+00 E= 7.088551D+00 Symmetry=eg - MO Center= 2.2D-14, 3.7D-13, 1.0D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.435771 1 C px 71 -2.435771 2 C px - 124 2.370083 3 Br s 349 2.370083 6 Br s - 15 -1.800804 1 C py 72 1.800804 2 C py - 125 1.514316 3 Br s 350 1.514316 6 Br s - 199 -1.492673 4 Br s 499 -1.492673 8 Br s - - Vector 506 Occ=0.000000D+00 E= 7.088551D+00 Symmetry=eg - MO Center= 2.6D-13, -7.3D-14, 6.5D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.435771 1 C py 72 -2.435771 2 C py - 274 2.230163 5 Br s 424 2.230163 7 Br s - 199 -1.874941 4 Br s 499 -1.874941 8 Br s - 14 1.800804 1 C px 71 -1.800804 2 C px - 292 1.723769 5 Br py 442 -1.723769 7 Br py - - Vector 507 Occ=0.000000D+00 E= 7.278407D+00 Symmetry=a1g - MO Center= 4.3D-14, -2.7D-14, 2.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.983122 1 C s 63 6.983122 2 C s - 16 4.955375 1 C pz 73 -4.955375 2 C pz - 32 -2.587949 1 C d 0 89 -2.587949 2 C d 0 - 13 -2.070370 1 C pz 70 2.070370 2 C pz - 5 -1.391627 1 C s 62 -1.391627 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.753772D+00 Symmetry=eg - MO Center= -7.5D-16, 2.9D-14, 5.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.849735 1 C d 1 85 1.849735 2 C d 1 - 46 -1.399946 1 C f 1 103 1.399946 2 C f 1 - 26 1.087613 1 C d -1 83 1.087613 2 C d -1 - 23 -0.868245 1 C d 1 80 -0.868245 2 C d 1 - 33 0.835290 1 C d 1 90 0.835290 2 C d 1 - - Vector 509 Occ=0.000000D+00 E= 7.753772D+00 Symmetry=eg - MO Center= -2.0D-14, -4.0D-14, 5.5D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.849735 1 C d -1 83 1.849735 2 C d -1 - 44 -1.399946 1 C f -1 101 1.399946 2 C f -1 - 28 -1.087613 1 C d 1 85 -1.087613 2 C d 1 - 21 -0.868245 1 C d -1 78 -0.868245 2 C d -1 - 31 0.835290 1 C d -1 88 0.835290 2 C d -1 - - Vector 510 Occ=0.000000D+00 E= 8.236780D+00 Symmetry=a1g - MO Center= -1.5D-12, -1.7D-12, 1.8D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.111163 1 C s 64 5.111163 2 C s - 122 -3.543505 3 Br s 197 -3.543505 4 Br s - 272 -3.543505 5 Br s 347 -3.543505 6 Br s - 422 -3.543505 7 Br s 497 -3.543505 8 Br s - 123 3.413057 3 Br s 198 3.413057 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.271461D+00 Symmetry=a2u - MO Center= 8.0D-14, -3.4D-14, -1.5D-11, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 11.392893 1 C s 63 -11.392893 2 C s - 16 -10.939310 1 C pz 73 -10.939310 2 C pz - 7 5.622405 1 C s 64 -5.622405 2 C s - 5 -4.291021 1 C s 62 4.291021 2 C s - 32 3.298324 1 C d 0 89 -3.298324 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.449287D+00 Symmetry=eg - MO Center= -1.1D-11, -3.0D-12, -7.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.947826 1 C px 71 -6.947826 2 C px - 123 -6.141276 3 Br s 348 -6.141276 6 Br s - 124 5.402610 3 Br s 349 5.402610 6 Br s - 122 5.177529 3 Br s 347 5.177529 6 Br s - 198 4.814486 4 Br s 498 4.814486 8 Br s - - Vector 513 Occ=0.000000D+00 E= 8.449287D+00 Symmetry=eg - MO Center= -8.4D-14, -3.2D-13, 2.4D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.947826 1 C py 72 -6.947826 2 C py - 273 -6.325312 5 Br s 423 -6.325312 7 Br s - 274 5.564510 5 Br s 424 5.564510 7 Br s - 272 5.332685 5 Br s 422 5.332685 7 Br s - 292 4.952661 5 Br py 442 -4.952661 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.533073D+00 Symmetry=a2u - MO Center= 4.6D-12, -2.2D-12, -3.0D-12, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 20.565421 1 C s 63 -20.565421 2 C s - 5 -9.168560 1 C s 62 9.168560 2 C s - 7 8.999300 1 C s 64 -8.999300 2 C s - 13 -5.565841 1 C pz 70 -5.565841 2 C pz - 123 3.574080 3 Br s 198 3.574080 4 Br s - - Vector 515 Occ=0.000000D+00 E= 8.613083D+00 Symmetry=eu - MO Center= 6.8D-12, 7.0D-12, 8.9D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.762112 1 C px 71 8.762112 2 C px - 198 6.929395 4 Br s 498 -6.929395 8 Br s - 216 6.353973 4 Br px 516 6.353973 8 Br px - 199 -6.235381 4 Br s 499 6.235381 8 Br s - 197 -5.528559 4 Br s 497 5.528559 8 Br s - - Vector 516 Occ=0.000000D+00 E= 8.613083D+00 Symmetry=eu - MO Center= 8.0D-13, 1.4D-13, -2.0D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.762112 1 C py 72 8.762112 2 C py - 123 6.479250 3 Br s 348 -6.479250 6 Br s - 124 -5.830320 3 Br s 349 5.830320 6 Br s - 273 -5.522814 5 Br s 423 5.522814 7 Br s - 122 -5.169415 3 Br s 347 5.169415 6 Br s - - Vector 517 Occ=0.000000D+00 E= 9.159956D+00 Symmetry=a2u - MO Center= 2.6D-14, -8.2D-15, -1.4D-12, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 3.687925 1 C pz 70 3.687925 2 C pz - 5 -3.000420 1 C s 62 3.000420 2 C s - 16 2.977379 1 C pz 73 2.977379 2 C pz - 4 2.762284 1 C s 61 -2.762284 2 C s - 27 -2.563909 1 C d 0 84 2.563909 2 C d 0 - - Vector 518 Occ=0.000000D+00 E= 9.208092D+00 Symmetry=a1g - MO Center= 5.2D-13, 2.2D-13, 1.5D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.617085 1 C s 63 -8.617085 2 C s - 5 8.234453 1 C s 62 8.234453 2 C s - 7 -5.218548 1 C s 64 -5.218548 2 C s - 4 -4.065930 1 C s 61 -4.065930 2 C s - 216 -2.481239 4 Br px 292 2.481239 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359213D+01 Symmetry=eg - MO Center= 3.0D-15, 3.3D-15, -7.2D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.295623 5 Br px 432 -2.295623 7 Br px - 285 -2.098423 5 Br px 435 2.098423 7 Br px - 133 1.348865 3 Br py 358 -1.348865 6 Br py - 209 1.244015 4 Br pz 509 -1.244015 8 Br pz - 136 -1.232726 3 Br py 361 1.232726 6 Br py - - Vector 520 Occ=0.000000D+00 E= 1.359213D+01 Symmetry=eg - MO Center= -1.0D-15, -6.1D-16, 1.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 2.140009 4 Br py 508 -2.140009 8 Br py - 211 -1.956202 4 Br py 511 1.956202 8 Br py - 132 1.554769 3 Br px 357 -1.554769 6 Br px - 135 -1.420991 3 Br px 360 1.420991 6 Br px - 284 -1.317585 5 Br pz 434 1.317585 7 Br pz - - Vector 521 Occ=0.000000D+00 E= 1.360815D+01 Symmetry=a1g - MO Center= 4.9D-16, 8.9D-16, 3.1D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.833988 3 Br pz 209 1.833988 4 Br pz - 284 1.833988 5 Br pz 359 -1.833988 6 Br pz - 434 -1.833988 7 Br pz 509 -1.833988 8 Br pz - 137 -1.691024 3 Br pz 212 -1.691024 4 Br pz - 287 -1.691024 5 Br pz 362 1.691024 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365508D+01 Symmetry=eu - MO Center= -1.7D-15, 1.1D-15, -2.0D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.824521 3 Br pz 359 1.824521 6 Br pz - 282 -1.813110 5 Br px 432 -1.813110 7 Br px - 137 -1.687719 3 Br pz 362 -1.687719 6 Br pz - 285 1.673934 5 Br px 435 1.673934 7 Br px - 208 1.548587 4 Br py 508 1.548587 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365508D+01 Symmetry=eu - MO Center= 4.5D-15, 1.4D-15, -1.8D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.758025 5 Br pz 434 1.758025 7 Br pz - 287 -1.626209 5 Br pz 437 -1.626209 7 Br pz - 132 -1.448738 3 Br px 357 -1.448738 6 Br px - 209 -1.402138 4 Br pz 509 -1.402138 8 Br pz - 135 1.337341 3 Br px 360 1.337341 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366612D+01 Symmetry=a1u - MO Center= -2.5D-13, 4.0D-13, -1.7D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.940318 4 Br py 282 1.940318 5 Br px - 432 1.940318 7 Br px 508 1.940318 8 Br py - 211 -1.799510 4 Br py 285 -1.799510 5 Br px - 435 -1.799510 7 Br px 511 -1.799510 8 Br py - 132 -1.420411 3 Br px 133 -1.420411 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368434D+01 Symmetry=eu - MO Center= -1.8D-15, -2.6D-15, 1.4D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.875325 5 Br px 432 1.875325 7 Br px - 134 1.786422 3 Br pz 359 1.786422 6 Br pz - 285 -1.754341 5 Br px 435 -1.754341 7 Br px - 137 -1.667288 3 Br pz 362 -1.667288 6 Br pz - 208 -1.432799 4 Br py 508 -1.432799 8 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368434D+01 Symmetry=eu - MO Center= 1.5D-16, -3.6D-15, 1.7D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.721314 5 Br pz 434 1.721314 7 Br pz - 287 -1.606522 5 Br pz 437 -1.606522 7 Br pz - 133 1.546617 3 Br py 358 1.546617 6 Br py - 208 1.456985 4 Br py 508 1.456985 8 Br py - 136 -1.446848 3 Br py 361 -1.446848 6 Br py - - Vector 527 Occ=0.000000D+00 E= 1.374092D+01 Symmetry=a2u - MO Center= -7.8D-16, 1.6D-15, 4.6D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.657513 1 C s 64 -3.657513 2 C s - 134 1.796119 3 Br pz 209 1.796119 4 Br pz - 284 1.796119 5 Br pz 359 1.796119 6 Br pz - 434 1.796119 7 Br pz 509 1.796119 8 Br pz - 137 -1.686024 3 Br pz 212 -1.686024 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374546D+01 Symmetry=a2g - MO Center= 5.0D-16, 8.3D-16, 1.7D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.960323 4 Br py 282 1.960323 5 Br px - 432 -1.960323 7 Br px 508 -1.960323 8 Br py - 211 -1.845347 4 Br py 285 -1.845347 5 Br px - 435 1.845347 7 Br px 511 1.845347 8 Br py - 132 -1.435056 3 Br px 133 -1.435056 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374662D+01 Symmetry=eg - MO Center= -9.1D-14, -1.1D-13, 3.0D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.230799 3 Br pz 359 -2.230799 6 Br pz - 137 -2.094951 3 Br pz 362 2.094951 6 Br pz - 209 -1.283928 4 Br pz 509 1.283928 8 Br pz - 140 1.237564 3 Br pz 365 -1.237564 6 Br pz - 212 1.205741 4 Br pz 512 -1.205741 8 Br pz - - Vector 530 Occ=0.000000D+00 E= 1.374662D+01 Symmetry=eg - MO Center= 3.5D-13, -2.9D-13, -1.3D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 2.029229 5 Br pz 434 -2.029229 7 Br pz - 287 -1.905656 5 Br pz 437 1.905656 7 Br pz - 209 -1.834629 4 Br pz 509 1.834629 8 Br pz - 212 1.722906 4 Br pz 512 -1.722906 8 Br pz - 290 1.125741 5 Br pz 440 -1.125741 7 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.413537D+01 Symmetry=a2u - MO Center= 1.3D-13, 2.4D-13, -9.0D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -2.061477 1 C s 64 2.061477 2 C s - 6 1.887892 1 C s 63 -1.887892 2 C s - 210 -1.872951 4 Br px 286 1.872951 5 Br py - 436 1.872951 7 Br py 510 -1.872951 8 Br px - 207 1.833588 4 Br px 283 -1.833588 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413772D+01 Symmetry=a1g - MO Center= -1.2D-12, 1.7D-12, 9.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.651285 1 C s 64 2.651285 2 C s - 6 -2.356487 1 C s 63 -2.356487 2 C s - 210 1.973070 4 Br px 286 -1.973070 5 Br py - 436 1.973070 7 Br py 510 -1.973070 8 Br px - 207 -1.907734 4 Br px 283 1.907734 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420235D+01 Symmetry=eu - MO Center= -6.9D-12, 2.0D-12, -7.8D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.749903 5 Br s 425 -2.749903 7 Br s - 286 2.639392 5 Br py 436 2.639392 7 Br py - 283 -2.531515 5 Br py 433 -2.531515 7 Br py - 200 -2.193226 4 Br s 500 2.193226 8 Br s - 210 2.078602 4 Br px 510 2.078602 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.420235D+01 Symmetry=eu - MO Center= 1.1D-12, -4.0D-12, -4.0D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.853916 3 Br s 350 -2.853916 6 Br s - 135 2.056565 3 Br px 360 2.056565 6 Br px - 136 -1.986847 3 Br py 361 -1.986847 6 Br py - 132 -1.974063 3 Br px 357 -1.974063 6 Br px - 133 1.905083 3 Br py 200 -1.909055 4 Br s - - Vector 535 Occ=0.000000D+00 E= 1.423381D+01 Symmetry=eg - MO Center= 2.7D-12, -4.1D-12, 7.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 2.736063 5 Br py 436 -2.736063 7 Br py - 275 2.686458 5 Br s 425 2.686458 7 Br s - 283 -2.621506 5 Br py 433 2.621506 7 Br py - 289 -2.125774 5 Br py 439 2.125774 7 Br py - 210 2.035407 4 Br px 510 -2.035407 8 Br px - - Vector 536 Occ=0.000000D+00 E= 1.423381D+01 Symmetry=eg - MO Center= 4.2D-12, 4.2D-12, 4.7D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.696055 3 Br s 350 2.696055 6 Br s - 136 -2.025268 3 Br py 361 2.025268 6 Br py - 135 1.982961 3 Br px 360 -1.982961 6 Br px - 200 -1.957027 4 Br s 210 1.965399 4 Br px - 500 -1.957027 8 Br s 510 -1.965399 8 Br px - - Vector 537 Occ=0.000000D+00 E= 2.805709D+01 Symmetry=a1g - MO Center= 9.7D-15, 5.5D-15, -2.7D-14, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.492831 1 C s 63 4.492831 2 C s - 5 -4.055143 1 C s 62 -4.055143 2 C s - 4 3.762671 1 C s 61 3.762671 2 C s - 3 -3.638361 1 C s 60 -3.638361 2 C s - 2 1.469847 1 C s 59 1.469847 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.819897D+01 Symmetry=a2u - MO Center= 1.1D-15, -9.0D-15, 3.5D-14, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.991718 1 C s 63 -6.991718 2 C s - 5 -4.312628 1 C s 62 4.312628 2 C s - 4 3.799652 1 C s 61 -3.799652 2 C s - 3 -3.707587 1 C s 60 3.707587 2 C s - 7 3.634770 1 C s 64 -3.634770 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.923325D+01 Symmetry=a1g - MO Center= 1.5D-12, -1.5D-11, 2.6D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.007374 3 Br s 196 -5.007374 4 Br s - 271 -5.007374 5 Br s 346 -5.007374 6 Br s - 421 -5.007374 7 Br s 496 -5.007374 8 Br s - 120 4.937981 3 Br s 195 4.937981 4 Br s - 270 4.937981 5 Br s 345 4.937981 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.933133D+01 Symmetry=a2u - MO Center= -1.1D-13, -4.2D-13, -2.6D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.147040 3 Br s 196 -5.147040 4 Br s - 271 -5.147040 5 Br s 346 5.147040 6 Br s - 421 5.147040 7 Br s 496 5.147040 8 Br s - 120 5.050181 3 Br s 195 5.050181 4 Br s - 270 5.050181 5 Br s 345 -5.050181 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939475D+01 Symmetry=eg - MO Center= 5.0D-13, -5.5D-14, 3.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -7.271210 4 Br s 496 -7.271210 8 Br s - 195 7.116770 4 Br s 495 7.116770 8 Br s - 197 4.492369 4 Br s 497 4.492369 8 Br s - 271 4.394458 5 Br s 421 4.394458 7 Br s - 270 -4.301120 5 Br s 420 -4.301120 7 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939475D+01 Symmetry=eg - MO Center= -3.3D-13, 1.5D-13, 3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -6.735176 3 Br s 346 -6.735176 6 Br s - 120 6.592122 3 Br s 345 6.592122 6 Br s - 271 5.858928 5 Br s 421 5.858928 7 Br s - 270 -5.734485 5 Br s 420 -5.734485 7 Br s - 122 4.161192 3 Br s 347 4.161192 6 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951999D+01 Symmetry=eu - MO Center= 6.3D-12, 9.9D-12, -5.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.008278 5 Br s 421 7.008278 7 Br s - 270 6.815610 5 Br s 420 -6.815610 7 Br s - 196 5.589567 4 Br s 496 -5.589567 8 Br s - 195 -5.435901 4 Br s 495 5.435901 8 Br s - 272 4.395676 5 Br s 422 -4.395676 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951999D+01 Symmetry=eu - MO Center= -7.9D-12, 5.4D-12, -2.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.273369 3 Br s 346 7.273369 6 Br s - 120 7.073413 3 Br s 345 -7.073413 6 Br s - 196 4.865325 4 Br s 496 -4.865325 8 Br s - 195 -4.731570 4 Br s 495 4.731570 8 Br s - 122 4.561944 3 Br s 347 -4.561944 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486739D+01 Symmetry=a1g - MO Center= 3.8D-13, -1.2D-13, 4.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836376 3 Br s 194 5.836376 4 Br s - 269 5.836376 5 Br s 344 5.836376 6 Br s - 419 5.836376 7 Br s 494 5.836376 8 Br s - 120 -5.424825 3 Br s 195 -5.424825 4 Br s - 270 -5.424825 5 Br s 345 -5.424825 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.500462D+01 Symmetry=a2u - MO Center= 3.8D-15, 1.1D-15, -3.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854079 3 Br s 194 5.854079 4 Br s - 269 5.854079 5 Br s 344 -5.854079 6 Br s - 419 -5.854079 7 Br s 494 -5.854079 8 Br s - 120 -5.460476 3 Br s 195 -5.460476 4 Br s - 270 -5.460476 5 Br s 345 5.460476 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506258D+01 Symmetry=eg - MO Center= 3.6D-15, 8.3D-15, 6.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.272088 5 Br s 419 8.272088 7 Br s - 270 -7.726339 5 Br s 420 -7.726339 7 Br s - 271 5.052599 5 Br s 421 5.052599 7 Br s - 268 -4.732164 5 Br s 418 -4.732164 7 Br s - 119 -4.590236 3 Br s 344 -4.590236 6 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506258D+01 Symmetry=eg - MO Center= -3.4D-14, 1.6D-14, -7.0D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -7.426066 4 Br s 494 -7.426066 8 Br s - 195 6.936133 4 Br s 495 6.936133 8 Br s - 119 6.901611 3 Br s 344 6.901611 6 Br s - 120 -6.446278 3 Br s 345 -6.446278 6 Br s - 196 -4.535848 4 Br s 496 -4.535848 8 Br s - - Vector 549 Occ=0.000000D+00 E= 9.517709D+01 Symmetry=eu - MO Center= 2.1D-14, 6.1D-14, -3.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.284781 5 Br s 419 -8.284781 7 Br s - 270 -7.760358 5 Br s 420 7.760358 7 Br s - 271 5.108183 5 Br s 421 -5.108183 7 Br s - 268 -4.733338 5 Br s 418 4.733338 7 Br s - 119 -4.692241 3 Br s 344 4.692241 6 Br s - - Vector 550 Occ=0.000000D+00 E= 9.517709D+01 Symmetry=eu - MO Center= -4.0D-13, 2.8D-14, -5.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -7.492287 4 Br s 494 7.492287 8 Br s - 195 7.018028 4 Br s 495 -7.018028 8 Br s - 119 6.857374 3 Br s 344 -6.857374 6 Br s - 120 -6.423305 3 Br s 345 6.423305 6 Br s - 196 -4.619551 4 Br s 496 4.619551 8 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472382D+02 Symmetry=a1g - MO Center= -1.4D-15, 2.0D-15, 6.6D-15, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168792 1 C s 59 6.168792 2 C s - 1 -5.446524 1 C s 58 -5.446524 2 C s - 6 2.034052 1 C s 63 2.034052 2 C s - 5 -1.790608 1 C s 62 -1.790608 2 C s - 3 -1.739132 1 C s 60 -1.739132 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.473024D+02 Symmetry=a2u - MO Center= 2.6D-16, -4.6D-16, 9.2D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.171228 1 C s 59 -6.171228 2 C s - 1 -5.447553 1 C s 58 5.447553 2 C s - 6 3.109073 1 C s 63 -3.109073 2 C s - 5 -1.874320 1 C s 62 1.874320 2 C s - 3 -1.739117 1 C s 60 1.739117 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217833D+02 Symmetry=a1g - MO Center= 7.5D-13, -1.4D-11, 9.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472433 3 Br s 194 -4.472433 4 Br s - 269 -4.472433 5 Br s 344 -4.472433 6 Br s - 419 -4.472433 7 Br s 494 -4.472433 8 Br s - 118 4.314886 3 Br s 193 4.314886 4 Br s - 268 4.314886 5 Br s 343 4.314886 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219145D+02 Symmetry=a2u - MO Center= 4.2D-10, 2.0D-11, -9.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486138 3 Br s 194 -4.486138 4 Br s - 269 -4.486138 5 Br s 344 4.486138 6 Br s - 419 4.486138 7 Br s 494 4.486138 8 Br s - 118 4.321067 3 Br s 193 4.321067 4 Br s - 268 4.321067 5 Br s 343 -4.321067 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219671D+02 Symmetry=eg - MO Center= -2.3D-11, -1.1D-10, -2.1D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.345542 5 Br s 419 -6.345542 7 Br s - 268 6.108226 5 Br s 418 6.108226 7 Br s - 270 4.493769 5 Br s 420 4.493769 7 Br s - 267 -3.906478 5 Br s 417 -3.906478 7 Br s - 119 3.418666 3 Br s 344 3.418666 6 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219671D+02 Symmetry=eg - MO Center= -3.9D-10, 8.6D-11, -1.3D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 5.637368 4 Br s 494 5.637368 8 Br s - 193 -5.426537 4 Br s 493 -5.426537 8 Br s - 119 -5.353432 3 Br s 344 -5.353432 6 Br s - 118 5.153220 3 Br s 343 5.153220 6 Br s - 195 -3.992257 4 Br s 495 -3.992257 8 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220748D+02 Symmetry=eu - MO Center= -6.9D-12, 4.6D-12, 1.1D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.249932 3 Br s 344 6.249932 6 Br s - 118 6.008240 3 Br s 343 -6.008240 6 Br s - 120 4.438900 3 Br s 345 -4.438900 6 Br s - 194 4.180752 4 Br s 494 -4.180752 8 Br s - 193 -4.019078 4 Br s 493 4.019078 8 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220748D+02 Symmetry=eu - MO Center= 6.1D-12, 9.0D-12, 8.7D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.022158 5 Br s 419 6.022158 7 Br s - 268 5.789275 5 Br s 418 -5.789275 7 Br s - 194 4.803041 4 Br s 494 -4.803041 8 Br s - 193 -4.617303 4 Br s 493 4.617303 8 Br s - 270 4.277128 5 Br s 420 -4.277128 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819225D+03 Symmetry=a1g - MO Center= 6.2D-11, 3.8D-11, -1.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775798 3 Br s 191 3.775798 4 Br s - 266 3.775798 5 Br s 341 3.775798 6 Br s - 416 3.775798 7 Br s 491 3.775798 8 Br s - 117 -2.899814 3 Br s 192 -2.899814 4 Br s - 267 -2.899814 5 Br s 342 -2.899814 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819470D+03 Symmetry=a2u - MO Center= 7.9D-11, -1.4D-10, 1.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776404 3 Br s 191 3.776404 4 Br s - 266 3.776404 5 Br s 341 -3.776404 6 Br s - 416 -3.776404 7 Br s 491 -3.776404 8 Br s - 117 -2.901287 3 Br s 192 -2.901287 4 Br s - 267 -2.901287 5 Br s 342 2.901287 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819565D+03 Symmetry=eg - MO Center= -4.8D-11, -1.0D-11, -8.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.332702 4 Br s 491 5.332702 8 Br s - 192 -4.097490 4 Br s 492 -4.097490 8 Br s - 193 3.879384 4 Br s 493 3.879384 8 Br s - 194 -3.538334 4 Br s 494 -3.538334 8 Br s - 190 -3.197019 4 Br s 490 -3.197019 8 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819565D+03 Symmetry=eg - MO Center= 4.9D-11, 1.3D-10, -1.1D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 -4.766819 5 Br s 416 -4.766819 7 Br s - 116 4.469691 3 Br s 341 4.469691 6 Br s - 267 3.662683 5 Br s 417 3.662683 7 Br s - 268 -3.467721 5 Br s 418 -3.467721 7 Br s - 117 -3.434379 3 Br s 342 -3.434379 6 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819763D+03 Symmetry=eu - MO Center= -4.0D-11, -8.0D-11, 4.4D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.313209 5 Br s 416 -5.313209 7 Br s - 267 -4.083662 5 Br s 417 4.083662 7 Br s - 268 3.869220 5 Br s 418 -3.869220 7 Br s - 269 -3.533760 5 Br s 419 3.533760 7 Br s - 265 -3.185139 5 Br s 415 3.185139 7 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819763D+03 Symmetry=eu - MO Center= -1.0D-10, 6.0D-11, 6.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 4.876693 3 Br s 341 -4.876693 6 Br s - 191 -4.326055 4 Br s 491 4.326055 8 Br s - 117 -3.748162 3 Br s 342 3.748162 6 Br s - 118 3.551337 3 Br s 343 -3.551337 6 Br s - 192 3.324948 4 Br s 492 -3.324948 8 Br s - center of mass -------------- @@ -25646,203 +12859,29 @@ vdw 4 DOI 10.1002/jcc.21759 moments of inertia (a.u.) ------------------ - 6470.202643802482 -0.000000000000 -0.000000000000 - -0.000000000000 6470.202643802482 0.000000000000 - -0.000000000000 0.000000000000 5630.038298321172 - + 6594.641903999130 -0.000000000000 0.000000000000 + -0.000000000000 6594.641903999130 -0.000000000000 + 0.000000000000 -0.000000000000 5789.654519402540 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - + 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 -86.653876 -659.755774 -659.755774 1232.857673 - 2 1 1 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 -86.463684 -677.136944 -677.136944 1267.810203 + 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 -86.653876 -659.755774 -659.755774 1232.857673 + 2 0 2 0 -86.463684 -677.136944 -677.136944 1267.810203 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 - 2 0 0 2 -89.045057 -846.461404 -846.461404 1603.877751 - - Line search: - step= 1.00 grad=-2.6D-03 hess= 1.9D-03 energy= -15528.350030 mode=downhill - new step= 0.68 predicted energy= -15528.350229 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - - -------- - 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 0.00000000 -0.00000000 0.76668201 - 2 C 6.0000 -0.00000000 0.00000000 -0.76668201 - 3 Br 35.0000 -1.28787331 1.28787331 1.45395634 - 4 Br 35.0000 1.75926766 0.47139435 1.45395634 - 5 Br 35.0000 -0.47139435 -1.75926766 1.45395634 - 6 Br 35.0000 1.28787331 -1.28787331 -1.45395634 - 7 Br 35.0000 0.47139435 1.75926766 -1.45395634 - 8 Br 35.0000 -1.75926766 -0.47139435 -1.45395634 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - - - Effective nuclear repulsion energy (a.u.) 3370.8144384295 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - - - NWChem DFT Module - ----------------- - - - vdw 4 DOI 10.1002/jcc.21759 - - + 2 0 0 2 -89.151990 -856.385256 -856.385256 1623.618522 - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g - - - Symmetry analysis of basis - -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - - 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 0.00000000 -0.00000000 0.76668201 - 2 C 6.0000 -0.00000000 0.00000000 -0.76668201 - 3 Br 35.0000 -1.28787331 1.28787331 1.45395634 - 4 Br 35.0000 1.75926766 0.47139435 1.45395634 - 5 Br 35.0000 -0.47139435 -1.75926766 1.45395634 - 6 Br 35.0000 1.28787331 -1.28787331 -1.45395634 - 7 Br 35.0000 0.47139435 1.75926766 -1.45395634 - 8 Br 35.0000 -1.75926766 -0.47139435 -1.45395634 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - - - Effective nuclear repulsion energy (a.u.) 3370.8144384295 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.53336 - 2 Stretch 1 3 1.94668 - 3 Stretch 1 4 1.94668 - 4 Stretch 1 5 1.94668 - 5 Stretch 2 6 1.94668 - 6 Stretch 2 7 1.94668 - 7 Stretch 2 8 1.94668 - 8 Bend 1 2 6 110.67390 - 9 Bend 1 2 7 110.67390 - 10 Bend 1 2 8 110.67390 - 11 Bend 2 1 3 110.67390 - 12 Bend 2 1 4 110.67390 - 13 Bend 2 1 5 110.67390 - 14 Bend 3 1 4 108.24223 - 15 Bend 3 1 5 108.24223 - 16 Bend 4 1 5 108.24223 - 17 Bend 6 2 7 108.24223 - 18 Bend 6 2 8 108.24223 - 19 Bend 7 2 8 108.24223 - 20 Torsion 3 1 2 6 180.00000 - 21 Torsion 3 1 2 7 60.00000 - 22 Torsion 3 1 2 8 -60.00000 - 23 Torsion 4 1 2 6 60.00000 - 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 180.00000 - 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 -180.00000 - 28 Torsion 5 1 2 8 60.00000 - - - Caching 1-el integrals - Rotation of axis - General Information ------------------- SCF calculation type: DFT @@ -25856,19 +12895,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -25876,12 +12915,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25896,88 +12935,202 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 - - - 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 0.00000000 -0.00000000 0.76668201 - 2 C 6.0000 -0.00000000 0.00000000 -0.76668201 - 3 Br 35.0000 -1.28787331 1.28787331 1.45395634 - 4 Br 35.0000 1.75926766 0.47139435 1.45395634 - 5 Br 35.0000 -0.47139435 -1.75926766 1.45395634 - 6 Br 35.0000 1.28787331 -1.28787331 -1.45395634 - 7 Br 35.0000 0.47139435 1.75926766 -1.45395634 - 8 Br 35.0000 -1.75926766 -0.47139435 -1.45395634 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3370.8144384295 - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - + NWChem DFT Gradient Module + -------------------------- + + + vdw 4 DOI 10.1002/jcc.21759 + + + + charge = 0.00 + wavefunction = closed shell + + Rotation of axis + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 -0.000000 1.479272 -0.000000 0.000000 0.000001 + 2 C -0.000000 0.000000 -1.479272 0.000000 0.000000 -0.000001 + 3 Br -2.457070 2.457070 2.757984 -0.005896 0.005896 0.002889 + 4 Br 3.356420 0.899350 2.757984 0.008054 0.002158 0.002889 + 5 Br -0.899350 -3.356420 2.757984 -0.002158 -0.008054 0.002889 + 6 Br 2.457070 -2.457070 -2.757984 0.005896 -0.005896 -0.002889 + 7 Br 0.899350 3.356420 -2.757984 0.002158 0.008054 -0.002889 + 8 Br -3.356420 -0.899350 -2.757984 -0.008054 -0.002158 -0.002889 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 93.94 | + ---------------------------------------- + | WALL | 0.02 | 93.94 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -15528.03002724 0.0D+00 0.00882 0.00440 0.00000 0.00000 751.7 + + 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 1.56559 0.00867 + 2 Stretch 1 3 1.95935 0.00882 + 3 Stretch 1 4 1.95935 0.00882 + 4 Stretch 1 5 1.95935 0.00882 + 5 Stretch 2 6 1.95935 0.00882 + 6 Stretch 2 7 1.95935 0.00882 + 7 Stretch 2 8 1.95935 0.00882 + 8 Bend 1 2 6 110.20328 -0.00016 + 9 Bend 1 2 7 110.20328 -0.00016 + 10 Bend 1 2 8 110.20328 -0.00016 + 11 Bend 2 1 3 110.20328 -0.00016 + 12 Bend 2 1 4 110.20328 -0.00016 + 13 Bend 2 1 5 110.20328 -0.00016 + 14 Bend 3 1 4 108.72934 0.00016 + 15 Bend 3 1 5 108.72934 0.00016 + 16 Bend 4 1 5 108.72934 0.00016 + 17 Bend 6 2 7 108.72934 0.00016 + 18 Bend 6 2 8 108.72934 0.00016 + 19 Bend 7 2 8 108.72934 0.00016 + 20 Torsion 3 1 2 6 180.00000 0.00000 + 21 Torsion 3 1 2 7 60.00000 0.00000 + 22 Torsion 3 1 2 8 -60.00000 0.00000 + 23 Torsion 4 1 2 6 60.00000 -0.00000 + 24 Torsion 4 1 2 7 -60.00000 -0.00000 + 25 Torsion 4 1 2 8 180.00000 -0.00000 + 26 Torsion 5 1 2 6 -60.00000 -0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 + 28 Torsion 5 1 2 8 60.00000 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 + ----------------- + + + vdw 4 DOI 10.1002/jcc.21759 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + + 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 -0.00000000 0.00000000 0.76944418 + 2 C 6.0000 0.00000000 -0.00000000 -0.76944418 + 3 Br 35.0000 -1.28595834 1.28595834 1.43962552 + 4 Br 35.0000 1.75665176 0.47069342 1.43962552 + 5 Br 35.0000 -0.47069342 -1.75665176 1.43962552 + 6 Br 35.0000 1.28595834 -1.28595834 -1.43962552 + 7 Br 35.0000 0.47069342 1.75665176 -1.43962552 + 8 Br 35.0000 -1.75665176 -0.47069342 -1.43962552 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3385.5155763760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.53336 - 2 Stretch 1 3 1.94668 - 3 Stretch 1 4 1.94668 - 4 Stretch 1 5 1.94668 - 5 Stretch 2 6 1.94668 - 6 Stretch 2 7 1.94668 - 7 Stretch 2 8 1.94668 - 8 Bend 1 2 6 110.67390 - 9 Bend 1 2 7 110.67390 - 10 Bend 1 2 8 110.67390 - 11 Bend 2 1 3 110.67390 - 12 Bend 2 1 4 110.67390 - 13 Bend 2 1 5 110.67390 - 14 Bend 3 1 4 108.24223 - 15 Bend 3 1 5 108.24223 - 16 Bend 4 1 5 108.24223 - 17 Bend 6 2 7 108.24223 - 18 Bend 6 2 8 108.24223 - 19 Bend 7 2 8 108.24223 + 1 Stretch 1 2 1.53889 + 2 Stretch 1 3 1.93817 + 3 Stretch 1 4 1.93817 + 4 Stretch 1 5 1.93817 + 5 Stretch 2 6 1.93817 + 6 Stretch 2 7 1.93817 + 7 Stretch 2 8 1.93817 + 8 Bend 1 2 6 110.22940 + 9 Bend 1 2 7 110.22940 + 10 Bend 1 2 8 110.22940 + 11 Bend 2 1 3 110.22940 + 12 Bend 2 1 4 110.22940 + 13 Bend 2 1 5 110.22940 + 14 Bend 3 1 4 108.70252 + 15 Bend 3 1 5 108.70252 + 16 Bend 4 1 5 108.70252 + 17 Bend 6 2 7 108.70252 + 18 Bend 6 2 8 108.70252 + 19 Bend 7 2 8 108.70252 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 @@ -25987,7 +13140,156 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 -180.00000 28 Torsion 5 1 2 8 60.00000 - + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 222 + Alpha electrons : 111 + Beta electrons : 111 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + Br 1.15 140 13.0 974 + Grid pruning is: on + Number of quadrature shells: 210 + 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-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + + 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 -0.00000000 0.00000000 0.76944418 + 2 C 6.0000 0.00000000 -0.00000000 -0.76944418 + 3 Br 35.0000 -1.28595834 1.28595834 1.43962552 + 4 Br 35.0000 1.75665176 0.47069342 1.43962552 + 5 Br 35.0000 -0.47069342 -1.75665176 1.43962552 + 6 Br 35.0000 1.28595834 -1.28595834 -1.43962552 + 7 Br 35.0000 0.47069342 1.75665176 -1.43962552 + 8 Br 35.0000 -1.75665176 -0.47069342 -1.43962552 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3385.5155763760 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.53889 + 2 Stretch 1 3 1.93817 + 3 Stretch 1 4 1.93817 + 4 Stretch 1 5 1.93817 + 5 Stretch 2 6 1.93817 + 6 Stretch 2 7 1.93817 + 7 Stretch 2 8 1.93817 + 8 Bend 1 2 6 110.22940 + 9 Bend 1 2 7 110.22940 + 10 Bend 1 2 8 110.22940 + 11 Bend 2 1 3 110.22940 + 12 Bend 2 1 4 110.22940 + 13 Bend 2 1 5 110.22940 + 14 Bend 3 1 4 108.70252 + 15 Bend 3 1 5 108.70252 + 16 Bend 4 1 5 108.70252 + 17 Bend 6 2 7 108.70252 + 18 Bend 6 2 8 108.70252 + 19 Bend 7 2 8 108.70252 + 20 Torsion 3 1 2 6 180.00000 + 21 Torsion 3 1 2 7 60.00000 + 22 Torsion 3 1 2 8 -60.00000 + 23 Torsion 4 1 2 6 60.00000 + 24 Torsion 4 1 2 7 -60.00000 + 25 Torsion 4 1 2 8 180.00000 + 26 Torsion 5 1 2 6 -60.00000 + 27 Torsion 5 1 2 7 -180.00000 + 28 Torsion 5 1 2 8 60.00000 + Dispersion Parameters --------------------- @@ -25996,108 +13298,90 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016724714569 + vdW contrib : -0.016809622327 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu + 56 eg 57 a2u 58 a1g 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu 66 eu 67 eg 68 eg 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu 106 eu 107 eu 108 a1u 109 eg 110 eg 111 a2g 112 a1g 113 a2u 114 eu 115 eu - 116 eg 117 eg 118 a1g 119 a2u 120 eu + 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 111.5 - Time prior to 1st pass: 111.5 - Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.000 + Time after variat. SCF: 752.7 + Time prior to 1st pass: 752.7 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 8171372 + Max. records in memory = 38 Max. recs in file = 506625431 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.17 26171294 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3501340153 -1.89D+04 5.88D-05 9.71D-04 114.1 - - !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3501192081 1.48D-05 3.64D-05 1.12D-03 116.4 - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3501891790 -7.00D-05 1.63D-05 5.02D-04 118.6 - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3502469452 -5.78D-05 2.67D-06 3.69D-06 120.9 - - !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -15528.3502473141 -3.69D-07 4.79D-07 1.99D-07 123.1 + d= 0,ls=0.0,diis 1 -15528.0305436098 -1.89D+04 2.26D-04 9.54D-03 771.6 + d= 0,ls=0.0,diis 2 -15528.0302501301 2.93D-04 2.04D-04 7.39D-03 790.8 + d= 0,ls=0.0,diis 3 -15528.0304070645 -1.57D-04 9.98D-05 5.97D-03 809.4 + d= 0,ls=0.0,diis 4 -15528.0311196955 -7.13D-04 7.00D-06 1.34D-05 827.9 + d= 0,ls=0.0,diis 5 -15528.0311211702 -1.47D-06 1.19D-06 3.47D-07 846.5 + d= 0,ls=0.0,diis 6 -15528.0311211924 -2.22D-08 3.01D-07 4.54D-08 865.0 + d= 0,ls=0.0,diis 7 -15528.0311211955 -3.12D-09 4.78D-08 3.23D-10 883.8 - Total DFT energy = -15528.350247314054 - One electron energy = -28334.423278027112 - Coulomb energy = 10001.194433391620 - Exchange-Corr. energy = -565.919116393530 - Nuclear repulsion energy = 3370.814438429537 + Total DFT energy = -15528.031121195501 + One electron energy = -28361.826929888546 + Coulomb energy = 10014.179475304905 + Exchange-Corr. energy = -565.882433365566 + Nuclear repulsion energy = 3385.515576376031 - Dispersion correction = -0.016724714569 + Dispersion correction = -0.016809622327 - Numeric. integr. density = 222.000000193913 + Numeric. integr. density = 222.000000801624 + + Total iterative time = 131.0s - Total iterative time = 11.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -26106,5647 +13390,11460 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=eu - MO Center= 1.7D-16, -5.8D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479923 5 Br s 415 -0.479923 7 Br s - 190 -0.383393 4 Br s 490 0.383393 8 Br s - 115 -0.096530 3 Br s 340 0.096530 6 Br s - 267 0.084355 5 Br s 417 -0.084355 7 Br s - 192 -0.067388 4 Br s 492 0.067388 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=eu - MO Center= 1.4D-16, 3.9D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498436 3 Br s 340 -0.498436 6 Br s - 190 -0.332815 4 Br s 490 0.332815 8 Br s - 265 -0.165620 5 Br s 415 0.165620 7 Br s - 117 0.087609 3 Br s 342 -0.087609 6 Br s - 192 -0.058498 4 Br s 492 0.058498 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=eg - MO Center= -2.4D-16, 2.5D-16, 2.5D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.504568 5 Br s 415 0.504568 7 Br s - 115 -0.301026 3 Br s 340 -0.301026 6 Br s - 190 -0.203542 4 Br s 490 -0.203542 8 Br s - 267 0.088686 5 Br s 417 0.088686 7 Br s - 117 -0.052910 3 Br s 342 -0.052910 6 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=eg - MO Center= -3.3D-16, -5.6D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.465110 4 Br s 490 0.465110 8 Br s - 115 -0.408828 3 Br s 340 -0.408828 6 Br s - 192 0.081751 4 Br s 492 0.081751 8 Br s - 117 -0.071858 3 Br s 342 -0.071858 6 Br s - 265 -0.056282 5 Br s 415 -0.056282 7 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=a2u - MO Center= -1.8D-16, 3.9D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837769D+02 Symmetry=a1g - MO Center= 6.9D-17, -1.7D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=eg - MO Center= -1.7D-16, 8.3D-17, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.325092 5 Br s 419 0.325092 7 Br s - 268 0.236600 5 Br s 418 0.236600 7 Br s - 119 -0.196874 3 Br s 344 -0.196874 6 Br s - 265 -0.159275 5 Br s 415 -0.159275 7 Br s - 118 -0.143284 3 Br s 343 -0.143284 6 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=eg - MO Center= 8.3D-17, -5.6D-17, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.301358 4 Br s 494 0.301358 8 Br s - 119 -0.261719 3 Br s 344 -0.261719 6 Br s - 193 0.219326 4 Br s 493 0.219326 8 Br s - 118 -0.190477 3 Br s 343 -0.190477 6 Br s - 190 -0.147647 4 Br s 490 -0.147647 8 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=eu - MO Center= 0.0D+00, 4.4D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321519 3 Br s 344 -0.321519 6 Br s - 118 0.234011 3 Br s 343 -0.234011 6 Br s - 194 -0.214671 4 Br s 494 0.214671 8 Br s - 115 -0.157529 3 Br s 340 0.157529 6 Br s - 193 -0.156244 4 Br s 493 0.156244 8 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=eu - MO Center= 0.0D+00, -5.7D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309569 5 Br s 419 -0.309569 7 Br s - 194 -0.247317 4 Br s 494 0.247317 8 Br s - 268 0.225314 5 Br s 418 -0.225314 7 Br s - 193 -0.180005 4 Br s 493 0.180005 8 Br s - 265 -0.151675 5 Br s 415 0.151675 7 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231581 3 Br s 194 0.231581 4 Br s - 269 0.231581 5 Br s 344 -0.231581 6 Br s - 419 -0.231581 7 Br s 494 -0.231581 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279318D+01 Symmetry=a1g - MO Center= 0.0D+00, 5.6D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=a2u - MO Center= -1.1D-16, -1.1D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.365791 4 Br px 277 -0.365791 5 Br py - 427 -0.365791 7 Br py 501 0.365791 8 Br px - 126 -0.267778 3 Br px 127 0.267778 3 Br py - 351 -0.267778 6 Br px 352 0.267778 6 Br py - 128 0.150148 3 Br pz 203 0.150148 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=a1g - MO Center= 1.4D-16, -5.6D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.365791 4 Br px 277 -0.365791 5 Br py - 427 0.365791 7 Br py 501 -0.365791 8 Br px - 126 -0.267778 3 Br px 127 0.267778 3 Br py - 351 0.267778 6 Br px 352 -0.267778 6 Br py - 128 0.150148 3 Br pz 203 0.150148 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=eg - MO Center= 3.9D-16, 1.1D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.502753 4 Br px 501 -0.502753 8 Br px - 126 0.261265 3 Br px 127 -0.261266 3 Br py - 351 -0.261265 6 Br px 352 0.261266 6 Br py - 203 0.206367 4 Br pz 503 -0.206367 8 Br pz - 128 -0.146496 3 Br pz 277 0.145858 5 Br py - - Vector 16 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=eg - MO Center= 2.8D-17, -3.1D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.496318 5 Br py 427 -0.496318 7 Br py - 126 -0.274135 3 Br px 127 0.274135 3 Br py - 351 0.274135 6 Br px 352 -0.274135 6 Br py - 278 -0.203726 5 Br pz 428 0.203726 7 Br pz - 128 0.153713 3 Br pz 353 -0.153713 6 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=eu - MO Center= 1.1D-16, -2.4D-16, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.489043 5 Br py 427 0.489043 7 Br py - 201 0.390577 4 Br px 501 0.390577 8 Br px - 278 -0.200740 5 Br pz 428 -0.200740 7 Br pz - 203 0.160322 4 Br pz 503 0.160322 8 Br pz - 276 0.131039 5 Br px 426 0.131039 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656700D+01 Symmetry=eu - MO Center= 1.4D-16, -2.2D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.371771 3 Br px 127 -0.371771 3 Br py - 351 0.371771 6 Br px 352 -0.371771 6 Br py - 201 0.339198 4 Br px 501 0.339198 8 Br px - 128 -0.208459 3 Br pz 353 -0.208459 6 Br pz - 277 -0.168651 5 Br py 427 -0.168651 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=a1g - MO Center= 5.6D-17, 0.0D+00, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.378707 3 Br pz 203 0.378707 4 Br pz - 278 0.378707 5 Br pz 353 -0.378707 6 Br pz - 428 -0.378707 7 Br pz 503 -0.378707 8 Br pz - 201 -0.145036 4 Br px 277 0.145036 5 Br py - 427 -0.145036 7 Br py 501 0.145036 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=a2u - MO Center= 8.3D-17, 4.4D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.378707 3 Br pz 203 0.378707 4 Br pz - 278 0.378707 5 Br pz 353 0.378707 6 Br pz - 428 0.378707 7 Br pz 503 0.378707 8 Br pz - 201 -0.145036 4 Br px 277 0.145036 5 Br py - 427 0.145036 7 Br py 501 -0.145036 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=eg - MO Center= 2.2D-16, 3.3D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.535508 4 Br pz 503 -0.535508 8 Br pz - 128 -0.274926 3 Br pz 353 0.274926 6 Br pz - 278 -0.260583 5 Br pz 428 0.260583 7 Br pz - 201 -0.205088 4 Br px 501 0.205088 8 Br px - 277 -0.099796 5 Br py 427 0.099796 7 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=eg - MO Center= -1.1D-16, 2.8D-16, -3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.467904 5 Br pz 428 0.467904 7 Br pz - 128 0.459624 3 Br pz 353 -0.459624 6 Br pz - 277 -0.179198 5 Br py 427 0.179198 7 Br py - 126 0.128858 3 Br px 127 -0.128862 3 Br py - 351 -0.128858 6 Br px 352 0.128862 6 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=eu - MO Center= -3.6D-16, -5.6D-17, 4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.525807 3 Br pz 353 0.525807 6 Br pz - 203 -0.351070 4 Br pz 503 -0.351070 8 Br pz - 278 -0.174738 5 Br pz 428 -0.174738 7 Br pz - 126 0.147416 3 Br px 127 -0.147414 3 Br py - 351 0.147416 6 Br px 352 -0.147414 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.656292D+01 Symmetry=eu - MO Center= -1.1D-16, 5.0D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.506265 5 Br pz 428 0.506265 7 Br pz - 203 -0.404460 4 Br pz 503 -0.404460 8 Br pz - 277 0.193888 5 Br py 427 0.193888 7 Br py - 201 0.154898 4 Br px 501 0.154898 8 Br px - 128 -0.101806 3 Br pz 353 -0.101806 6 Br pz - - Vector 25 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=eu - MO Center= -1.7D-16, 1.8D-16, 4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.527525 5 Br px 426 0.527525 7 Br px - 202 -0.417253 4 Br py 502 -0.417253 8 Br py - 277 -0.141349 5 Br py 427 -0.141349 7 Br py - 201 0.111801 4 Br px 501 0.111801 8 Br px - 126 0.080723 3 Br px 127 0.080726 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=eu - MO Center= -2.8D-17, 0.0D+00, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399310 3 Br px 127 0.399310 3 Br py - 351 0.399310 6 Br px 352 0.399310 6 Br py - 202 0.368232 4 Br py 502 0.368232 8 Br py - 276 0.177235 5 Br px 426 0.177235 7 Br px - 201 -0.098669 4 Br px 501 -0.098669 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=eg - MO Center= 1.1D-16, -3.9D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.494415 4 Br py 502 -0.494415 8 Br py - 126 0.342910 3 Br px 127 0.342909 3 Br py - 351 -0.342910 6 Br px 352 -0.342909 6 Br py - 201 -0.132479 4 Br px 501 0.132479 8 Br px - 276 -0.025993 5 Br px 426 0.025993 7 Br px - - Vector 28 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=eg - MO Center= -1.4D-16, 5.6D-17, 2.5D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.555895 5 Br px 426 -0.555895 7 Br px - 202 -0.255438 4 Br py 502 0.255438 8 Br py - 126 0.219949 3 Br px 127 0.219951 3 Br py - 351 -0.219949 6 Br px 352 -0.219951 6 Br py - 277 -0.148952 5 Br py 427 0.148952 7 Br py - - Vector 29 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=a2g - MO Center= -3.9D-16, -2.8D-16, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393507 4 Br py 276 0.393507 5 Br px - 426 -0.393507 7 Br px 502 -0.393507 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656287D+01 Symmetry=a1u - MO Center= -5.6D-17, -3.3D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049531D+01 Symmetry=a1g - MO Center= 2.5D-21, 3.0D-21, -3.4D-16, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390747 1 C s 58 0.390747 2 C s - 3 0.256649 1 C s 60 0.256649 2 C s - 4 0.130536 1 C s 61 0.130536 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049506D+01 Symmetry=a2u - MO Center= 2.6D-22, -4.2D-22, -4.7D-17, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390783 1 C s 58 -0.390783 2 C s - 3 0.256706 1 C s 60 -0.256706 2 C s - 4 0.130530 1 C s 61 -0.130530 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831371D+00 Symmetry=eg - MO Center= -3.6D-16, -1.7D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.363981 4 Br s 496 0.363981 8 Br s - 121 -0.316803 3 Br s 346 -0.316803 6 Br s - 197 0.288461 4 Br s 497 0.288461 8 Br s - 194 -0.270677 4 Br s 494 -0.270677 8 Br s - 122 -0.251072 3 Br s 347 -0.251072 6 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831371D+00 Symmetry=eg - MO Center= -2.2D-10, 5.6D-11, 1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.393051 5 Br s 421 0.393051 7 Br s - 272 0.311500 5 Br s 422 0.311500 7 Br s - 269 -0.292296 5 Br s 419 -0.292296 7 Br s - 121 -0.237383 3 Br s 346 -0.237383 6 Br s - 122 -0.188130 3 Br s 347 -0.188130 6 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831370D+00 Symmetry=eu - MO Center= 1.9D-09, 2.8D-09, 2.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374368 5 Br s 421 -0.374368 7 Br s - 196 -0.299086 4 Br s 496 0.299086 8 Br s - 272 0.296334 5 Br s 422 -0.296334 7 Br s - 269 -0.278243 5 Br s 419 0.278243 7 Br s - 197 -0.236744 4 Br s 497 0.236744 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831370D+00 Symmetry=eu - MO Center= 2.0D-10, 1.1D-11, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388819 3 Br s 346 -0.388819 6 Br s - 122 0.307772 3 Br s 347 -0.307772 6 Br s - 119 -0.288984 3 Br s 344 0.288984 6 Br s - 196 -0.259606 4 Br s 496 0.259606 8 Br s - 197 -0.205493 4 Br s 497 0.205493 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831368D+00 Symmetry=a2u - MO Center= -3.8D-12, -2.7D-11, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279880 3 Br s 196 0.279880 4 Br s - 271 0.279880 5 Br s 346 -0.279880 6 Br s - 421 -0.279880 7 Br s 496 -0.279880 8 Br s - 122 0.221903 3 Br s 197 0.221903 4 Br s - 272 0.221903 5 Br s 347 -0.221903 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831366D+00 Symmetry=a1g - MO Center= -1.8D-09, -2.8D-09, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279691 3 Br s 196 0.279691 4 Br s - 271 0.279691 5 Br s 346 0.279691 6 Br s - 421 0.279691 7 Br s 496 0.279691 8 Br s - 122 0.222190 3 Br s 197 0.222190 4 Br s - 272 0.222190 5 Br s 347 0.222190 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641798D+00 Symmetry=eg - MO Center= -6.2D-17, -5.8D-16, -3.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.332546 5 Br py 430 -0.332546 7 Br py - 277 -0.209298 5 Br py 427 0.209298 7 Br py - 283 0.203005 5 Br py 433 -0.203005 7 Br py - 204 0.164647 4 Br px 504 -0.164647 8 Br px - 281 -0.136586 5 Br pz 431 0.136586 7 Br pz - - Vector 40 Occ=2.000000D+00 E=-6.641798D+00 Symmetry=eg - MO Center= 1.8D-16, -1.7D-16, 6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.288933 4 Br px 504 -0.288933 8 Br px - 129 0.210134 3 Br px 130 -0.210141 3 Br py - 354 -0.210134 6 Br px 355 0.210141 6 Br py - 201 -0.181848 4 Br px 501 0.181848 8 Br px - 207 0.176384 4 Br px 507 -0.176384 8 Br px - - Vector 41 Occ=2.000000D+00 E=-6.641797D+00 Symmetry=eu - MO Center= -5.5D-13, 3.7D-13, 6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239007 3 Br px 130 -0.239006 3 Br py - 354 0.239007 6 Br px 355 -0.239006 6 Br py - 204 0.217988 4 Br px 504 0.217988 8 Br px - 126 -0.150426 3 Br px 127 0.150426 3 Br py - 351 -0.150426 6 Br px 352 0.150426 6 Br py - - Vector 42 Occ=2.000000D+00 E=-6.641797D+00 Symmetry=eu - MO Center= -5.9D-12, -8.7D-12, -6.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.314354 5 Br py 430 0.314354 7 Br py - 204 0.251142 4 Br px 504 0.251142 8 Br px - 277 -0.197848 5 Br py 427 -0.197848 7 Br py - 283 0.191898 5 Br py 433 0.191898 7 Br py - 201 -0.158064 4 Br px 501 -0.158064 8 Br px - - Vector 43 Occ=2.000000D+00 E=-6.641796D+00 Symmetry=a2u - MO Center= 1.4D-17, 8.9D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235139 4 Br px 280 -0.235139 5 Br py - 430 -0.235139 7 Br py 504 0.235139 8 Br px - 129 -0.172133 3 Br px 130 0.172133 3 Br py - 354 -0.172133 6 Br px 355 0.172133 6 Br py - 201 -0.147998 4 Br px 277 0.147998 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641795D+00 Symmetry=a1g - MO Center= 6.5D-12, 8.4D-12, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235144 4 Br px 280 -0.235144 5 Br py - 430 0.235144 7 Br py 504 -0.235144 8 Br px - 129 -0.172137 3 Br px 130 0.172137 3 Br py - 354 0.172137 6 Br px 355 -0.172137 6 Br py - 201 -0.147999 4 Br px 277 0.147999 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.629041D+00 Symmetry=eg - MO Center= -2.8D-17, 1.7D-16, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 0.318308 4 Br pz 506 -0.318308 8 Br pz - 131 -0.273926 3 Br pz 356 0.273926 6 Br pz - 203 -0.200191 4 Br pz 503 0.200191 8 Br pz - 209 0.194180 4 Br pz 509 -0.194180 8 Br pz - 128 0.172278 3 Br pz 353 -0.172278 6 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.629041D+00 Symmetry=eg - MO Center= 1.9D-10, -5.1D-09, 7.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.341926 5 Br pz 431 -0.341926 7 Br pz - 278 -0.215045 5 Br pz 428 0.215045 7 Br pz - 131 -0.209399 3 Br pz 284 0.208588 5 Br pz - 356 0.209399 6 Br pz 434 -0.208588 7 Br pz - 206 -0.132527 4 Br pz 506 0.132527 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.629041D+00 Symmetry=eu - MO Center= -4.8D-10, 3.7D-11, 3.4D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.338509 3 Br pz 356 0.338509 6 Br pz - 206 -0.226015 4 Br pz 506 -0.226015 8 Br pz - 128 -0.212896 3 Br pz 353 -0.212896 6 Br pz - 134 0.206502 3 Br pz 359 0.206502 6 Br pz - 203 0.142146 4 Br pz 503 0.142146 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.629041D+00 Symmetry=eu - MO Center= 2.5D-10, 5.1D-09, -7.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.325928 5 Br pz 431 0.325928 7 Br pz - 206 -0.260387 4 Br pz 506 -0.260387 8 Br pz - 278 -0.204984 5 Br pz 428 -0.204984 7 Br pz - 284 0.198827 5 Br pz 434 0.198827 7 Br pz - 203 0.163763 4 Br pz 503 0.163763 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.629040D+00 Symmetry=a2u - MO Center= -1.8D-11, -1.3D-10, -5.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.243812 3 Br pz 206 0.243812 4 Br pz - 281 0.243812 5 Br pz 356 0.243812 6 Br pz - 431 0.243812 7 Br pz 506 0.243812 8 Br pz - 128 -0.153336 3 Br pz 203 -0.153336 4 Br pz - 278 -0.153336 5 Br pz 353 -0.153336 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.629039D+00 Symmetry=a1g - MO Center= 6.7D-11, 7.0D-11, 5.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.243805 3 Br pz 206 0.243805 4 Br pz - 281 0.243805 5 Br pz 356 -0.243805 6 Br pz - 431 -0.243805 7 Br pz 506 -0.243805 8 Br pz - 128 -0.153337 3 Br pz 203 -0.153337 4 Br pz - 278 -0.153337 5 Br pz 353 0.153337 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628887D+00 Symmetry=a2g - MO Center= 2.5D-11, 5.4D-11, -1.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253365 4 Br py 279 0.253365 5 Br px - 429 -0.253365 7 Br px 505 -0.253365 8 Br py - 129 -0.185476 3 Br px 130 -0.185476 3 Br py - 354 0.185476 6 Br px 355 0.185476 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628887D+00 Symmetry=a1u - MO Center= 4.2D-17, -5.0D-16, 1.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253358 4 Br py 279 0.253358 5 Br px - 429 0.253358 7 Br px 505 0.253358 8 Br py - 129 -0.185471 3 Br px 130 -0.185471 3 Br py - 354 -0.185471 6 Br px 355 -0.185471 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628886D+00 Symmetry=eu - MO Center= 1.6D-11, -3.4D-11, 3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.271285 5 Br px 429 0.271285 7 Br px - 129 0.247731 3 Br px 130 0.247668 3 Br py - 354 0.247731 6 Br px 355 0.247668 6 Br py - 276 -0.170615 5 Br px 426 -0.170615 7 Br px - 282 0.165488 5 Br px 432 0.165488 7 Br px - - Vector 54 Occ=2.000000D+00 E=-6.628886D+00 Symmetry=eu - MO Center= -4.1D-11, -2.0D-11, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.351961 4 Br py 505 0.351961 8 Br py - 279 -0.234069 5 Br px 429 -0.234069 7 Br px - 202 -0.221355 4 Br py 502 -0.221355 8 Br py - 208 0.214708 4 Br py 508 0.214708 8 Br py - 276 0.147211 5 Br px 426 0.147211 7 Br px - - Vector 55 Occ=2.000000D+00 E=-6.628886D+00 Symmetry=eg - MO Center= 7.9D-16, 7.2D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.311666 4 Br py 505 -0.311666 8 Br py - 129 0.226224 3 Br px 130 0.225991 3 Br py - 354 -0.226224 6 Br px 355 -0.225991 6 Br py - 202 -0.196015 4 Br py 502 0.196015 8 Br py - 208 0.190151 4 Br py 508 -0.190151 8 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628886D+00 Symmetry=eg - MO Center= -9.3D-16, 4.7D-16, 3.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.358289 5 Br px 429 -0.358289 7 Br px - 276 -0.225337 5 Br px 426 0.225337 7 Br px - 282 0.218594 5 Br px 432 -0.218594 7 Br px - 205 -0.176760 4 Br py 505 0.176760 8 Br py - 129 0.132745 3 Br px 130 0.133141 3 Br py - - Vector 57 Occ=2.000000D+00 E=-2.723025D+00 Symmetry=a1g - MO Center= -4.7D-09, -1.2D-09, -1.2D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.261468 3 Br d -2 372 0.261468 6 Br d -2 - 226 -0.226438 4 Br d 2 301 0.226438 5 Br d 2 - 451 0.226438 7 Br d 2 526 -0.226438 8 Br d 2 - 225 0.200920 4 Br d 1 298 0.200920 5 Br d -1 - 448 0.200920 7 Br d -1 525 0.200920 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.723024D+00 Symmetry=a2u - MO Center= -4.8D-09, -1.4D-09, 1.2D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.261608 3 Br d -2 372 -0.261608 6 Br d -2 - 226 -0.226559 4 Br d 2 301 0.226559 5 Br d 2 - 451 -0.226559 7 Br d 2 526 0.226559 8 Br d 2 - 225 0.200546 4 Br d 1 298 0.200546 5 Br d -1 - 448 -0.200546 7 Br d -1 525 -0.200546 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722988D+00 Symmetry=eu - MO Center= 1.2D-09, 3.4D-09, -1.2D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.302520 5 Br d 2 451 -0.302520 7 Br d 2 - 298 0.269553 5 Br d -1 448 -0.269553 7 Br d -1 - 226 0.241924 4 Br d 2 526 -0.241924 8 Br d 2 - 225 -0.215390 4 Br d 1 525 0.215390 8 Br d 1 - 297 -0.174206 5 Br d -2 447 0.174206 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722988D+00 Symmetry=eu - MO Center= 2.3D-09, -2.6D-09, -9.2D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.362569 3 Br d -2 372 -0.362569 6 Br d -2 - 226 0.209191 4 Br d 2 526 -0.209191 8 Br d 2 - 148 -0.204972 3 Br d -1 150 -0.204864 3 Br d 1 - 373 0.204972 6 Br d -1 375 0.204864 6 Br d 1 - 225 -0.186819 4 Br d 1 525 0.186819 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722987D+00 Symmetry=eg - MO Center= 5.9D-09, 7.1D-10, 1.9D-09, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.310333 4 Br d 2 526 0.310333 8 Br d 2 - 225 -0.276907 4 Br d 1 525 -0.276907 8 Br d 1 - 147 0.255795 3 Br d -2 372 0.255795 6 Br d -2 - 222 0.179550 4 Br d -2 522 0.179550 8 Br d -2 - 148 -0.144872 3 Br d -1 150 -0.144405 3 Br d 1 - - Vector 62 Occ=2.000000D+00 E=-2.722987D+00 Symmetry=eg - MO Center= 9.3D-11, 1.0D-09, 1.5D-10, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.306972 5 Br d 2 451 0.306972 7 Br d 2 - 298 0.273929 5 Br d -1 448 0.273929 7 Br d -1 - 147 -0.266313 3 Br d -2 372 -0.266313 6 Br d -2 - 297 -0.177672 5 Br d -2 447 -0.177672 7 Br d -2 - 148 0.150361 3 Br d -1 150 0.150810 3 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719326D+00 Symmetry=a1g - MO Center= -1.7D-08, -1.2D-08, -4.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.246834 4 Br d 1 298 0.246834 5 Br d -1 - 448 0.246834 7 Br d -1 525 0.246834 8 Br d 1 - 149 -0.208087 3 Br d 0 224 -0.208087 4 Br d 0 - 299 -0.208087 5 Br d 0 374 -0.208087 6 Br d 0 - 449 -0.208087 7 Br d 0 524 -0.208087 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719321D+00 Symmetry=a2u - MO Center= -1.4D-08, -4.9D-11, 4.2D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.247149 4 Br d 1 298 0.247149 5 Br d -1 - 448 -0.247149 7 Br d -1 525 -0.247149 8 Br d 1 - 149 -0.207966 3 Br d 0 224 -0.207966 4 Br d 0 - 299 -0.207966 5 Br d 0 374 0.207966 6 Br d 0 - 449 0.207966 7 Br d 0 524 0.207966 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719312D+00 Symmetry=eu - MO Center= -4.3D-08, -3.9D-08, -2.0D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.289296 3 Br d 0 374 -0.289296 6 Br d 0 - 148 0.249611 3 Br d -1 150 0.250813 3 Br d 1 - 373 -0.249611 6 Br d -1 375 -0.250813 6 Br d 1 - 225 0.229083 4 Br d 1 525 -0.229083 8 Br d 1 - 224 -0.193156 4 Br d 0 524 0.193156 8 Br d 0 - - Vector 66 Occ=2.000000D+00 E=-2.719312D+00 Symmetry=eu - MO Center= -4.2D-08, 3.8D-08, -6.5D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.328715 5 Br d -1 448 -0.328715 7 Br d -1 - 299 -0.278544 5 Br d 0 449 0.278544 7 Br d 0 - 225 -0.262157 4 Br d 1 525 0.262157 8 Br d 1 - 224 0.222531 4 Br d 0 524 -0.222531 8 Br d 0 - 301 -0.140735 5 Br d 2 451 0.140735 7 Br d 2 - - Vector 67 Occ=2.000000D+00 E=-2.719309D+00 Symmetry=eg - MO Center= 7.7D-08, 3.2D-08, 1.1D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.337617 4 Br d 1 525 0.337617 8 Br d 1 - 224 -0.285350 4 Br d 0 524 -0.285350 8 Br d 0 - 149 0.205325 3 Br d 0 374 0.205325 6 Br d 0 - 150 0.182547 3 Br d 1 375 0.182547 6 Br d 1 - 148 0.172467 3 Br d -1 373 0.172467 6 Br d -1 - - Vector 68 Occ=2.000000D+00 E=-2.719309D+00 Symmetry=eg - MO Center= 3.8D-08, -1.9D-08, -2.4D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.335253 5 Br d -1 448 0.335253 7 Br d -1 - 299 -0.283291 5 Br d 0 449 -0.283291 7 Br d 0 - 149 0.210949 3 Br d 0 374 0.210949 6 Br d 0 - 148 0.187275 3 Br d -1 373 0.187275 6 Br d -1 - 150 0.177463 3 Br d 1 375 0.177463 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.719195D+00 Symmetry=eu - MO Center= -5.6D-08, -5.3D-08, 3.8D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.376287 5 Br d -2 447 -0.376287 7 Br d -2 - 222 0.299585 4 Br d -2 522 -0.299585 8 Br d -2 - 301 0.219224 5 Br d 2 451 -0.219224 7 Br d 2 - 226 -0.176932 4 Br d 2 526 0.176932 8 Br d 2 - 300 0.167223 5 Br d 1 450 -0.167223 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.719195D+00 Symmetry=eu - MO Center= -2.5D-08, -4.1D-08, -5.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.452296 3 Br d 2 376 -0.452296 6 Br d 2 - 222 -0.263508 4 Br d -2 522 0.263508 8 Br d -2 - 226 0.147566 4 Br d 2 526 -0.147566 8 Br d 2 - 297 0.132648 5 Br d -2 447 -0.132648 7 Br d -2 - 150 0.127720 3 Br d 1 375 -0.127720 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.719193D+00 Symmetry=eg - MO Center= 4.5D-08, 5.1D-08, 9.7D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.399059 3 Br d 2 376 0.399059 6 Br d 2 - 222 -0.347336 4 Br d -2 522 -0.347336 8 Br d -2 - 226 0.194392 4 Br d 2 526 0.194392 8 Br d 2 - 223 -0.149577 4 Br d -1 523 -0.149577 8 Br d -1 - 150 0.118323 3 Br d 1 375 0.118323 6 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.719193D+00 Symmetry=eg - MO Center= 1.6D-08, 4.1D-08, -7.8D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.398516 5 Br d -2 447 0.398516 7 Br d -2 - 151 0.229171 3 Br d 2 301 0.230111 5 Br d 2 - 376 0.229171 6 Br d 2 451 0.230111 7 Br d 2 - 222 0.195478 4 Br d -2 522 0.195478 8 Br d -2 - 300 0.175823 5 Br d 1 450 0.175823 7 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.719173D+00 Symmetry=a2g - MO Center= 1.1D-08, -7.6D-10, -7.4D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.325868 3 Br d 2 376 0.325868 6 Br d 2 - 222 0.282210 4 Br d -2 297 -0.282210 5 Br d -2 - 447 -0.282210 7 Br d -2 522 0.282210 8 Br d -2 - 226 -0.162934 4 Br d 2 301 -0.162934 5 Br d 2 - 451 -0.162934 7 Br d 2 526 -0.162934 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.719173D+00 Symmetry=a1u - MO Center= 8.9D-09, 2.9D-09, 7.4D-08, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.325865 3 Br d 2 376 -0.325865 6 Br d 2 - 222 0.282208 4 Br d -2 297 -0.282208 5 Br d -2 - 447 0.282208 7 Br d -2 522 -0.282208 8 Br d -2 - 226 -0.162933 4 Br d 2 301 -0.162933 5 Br d 2 - 451 0.162933 7 Br d 2 526 0.162933 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708555D+00 Symmetry=eu - MO Center= -2.0D-09, 1.2D-10, -2.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.419276 5 Br d 1 450 -0.419276 7 Br d 1 - 223 0.333845 4 Br d -1 523 -0.333845 8 Br d -1 - 297 -0.146106 5 Br d -2 447 0.146106 7 Br d -2 - 298 0.116046 5 Br d -1 448 -0.116046 7 Br d -1 - 222 -0.113091 4 Br d -2 522 0.113091 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708555D+00 Symmetry=eu - MO Center= -2.9D-09, -1.2D-10, -1.2D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.320956 3 Br d -1 373 -0.320956 6 Br d -1 - 150 -0.318011 3 Br d 1 375 0.318011 6 Br d 1 - 223 0.293530 4 Br d -1 523 -0.293530 8 Br d -1 - 151 0.178824 3 Br d 2 376 -0.178824 6 Br d 2 - 300 -0.147715 5 Br d 1 450 0.147715 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708555D+00 Symmetry=eg - MO Center= 1.6D-09, 7.3D-10, 3.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.434372 4 Br d -1 523 0.434372 8 Br d -1 - 148 0.217401 3 Br d -1 373 0.217401 6 Br d -1 - 150 -0.183867 3 Br d 1 375 -0.183867 6 Br d 1 - 222 -0.157459 4 Br d -2 522 -0.157459 8 Br d -2 - 300 0.151781 5 Br d 1 450 0.151781 7 Br d 1 - - Vector 78 Occ=2.000000D+00 E=-2.708555D+00 Symmetry=eg - MO Center= 1.4D-09, -7.5D-10, -1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.411188 5 Br d 1 450 0.411188 7 Br d 1 - 150 0.263770 3 Br d 1 375 0.263770 6 Br d 1 - 148 -0.236893 3 Br d -1 373 -0.236893 6 Br d -1 - 297 -0.154056 5 Br d -2 447 -0.154056 7 Br d -2 - 151 -0.140002 3 Br d 2 376 -0.140002 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708554D+00 Symmetry=a2g - MO Center= 1.4D-09, -9.9D-11, -4.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.314960 4 Br d -1 300 -0.314960 5 Br d 1 - 450 -0.314960 7 Br d 1 523 0.314960 8 Br d -1 - 148 -0.230567 3 Br d -1 150 0.230567 3 Br d 1 - 373 -0.230567 6 Br d -1 375 0.230567 6 Br d 1 - 151 -0.129159 3 Br d 2 376 -0.129159 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708551D+00 Symmetry=a1u - MO Center= -7.2D-10, -4.4D-10, 4.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.314933 4 Br d -1 300 -0.314933 5 Br d 1 - 450 0.314933 7 Br d 1 523 -0.314933 8 Br d -1 - 148 -0.230547 3 Br d -1 150 0.230547 3 Br d 1 - 373 0.230547 6 Br d -1 375 -0.230547 6 Br d 1 - 151 -0.129161 3 Br d 2 376 0.129161 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708548D+00 Symmetry=a2u - MO Center= -7.4D-08, -1.9D-08, -4.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.261615 3 Br d 0 224 0.261615 4 Br d 0 - 299 0.261615 5 Br d 0 374 -0.261615 6 Br d 0 - 449 -0.261615 7 Br d 0 524 -0.261615 8 Br d 0 - 147 -0.200735 3 Br d -2 372 0.200735 6 Br d -2 - 226 0.173842 4 Br d 2 301 -0.173842 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708546D+00 Symmetry=eg - MO Center= 7.1D-08, -4.2D-09, -1.8D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 224 0.345303 4 Br d 0 524 0.345303 8 Br d 0 - 149 -0.272432 3 Br d 0 374 -0.272432 6 Br d 0 - 226 0.224068 4 Br d 2 526 0.224068 8 Br d 2 - 147 0.208882 3 Br d -2 372 0.208882 6 Br d -2 - 225 0.145522 4 Br d 1 525 0.145522 8 Br d 1 - - Vector 83 Occ=2.000000D+00 E=-2.708546D+00 Symmetry=eg - MO Center= -5.1D-08, 5.7D-08, 1.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.356650 5 Br d 0 449 0.356650 7 Br d 0 - 149 -0.241433 3 Br d 0 374 -0.241433 6 Br d 0 - 301 -0.233519 5 Br d 2 451 -0.233519 7 Br d 2 - 147 0.185114 3 Br d -2 372 0.185114 6 Br d -2 - 298 0.153020 5 Br d -1 448 0.153020 7 Br d -1 - - Vector 84 Occ=2.000000D+00 E=-2.708545D+00 Symmetry=a1g - MO Center= -2.6D-09, -1.3D-09, 4.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.261643 3 Br d 0 224 0.261643 4 Br d 0 - 299 0.261643 5 Br d 0 374 0.261643 6 Br d 0 - 449 0.261643 7 Br d 0 524 0.261643 8 Br d 0 - 147 -0.200660 3 Br d -2 372 -0.200660 6 Br d -2 - 226 0.173776 4 Br d 2 301 -0.173776 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708544D+00 Symmetry=eu - MO Center= -7.4D-10, -2.3D-08, 3.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.349041 5 Br d 0 449 -0.349041 7 Br d 0 - 224 -0.278853 4 Br d 0 524 0.278853 8 Br d 0 - 301 -0.233737 5 Br d 2 451 0.233737 7 Br d 2 - 226 -0.189060 4 Br d 2 526 0.189060 8 Br d 2 - 298 0.156451 5 Br d -1 448 -0.156451 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708544D+00 Symmetry=eu - MO Center= 5.8D-08, -7.6D-09, -4.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.362515 3 Br d 0 374 -0.362515 6 Br d 0 - 147 -0.278010 3 Br d -2 372 0.278010 6 Br d -2 - 224 -0.242042 4 Br d 0 524 0.242042 8 Br d 0 - 226 -0.156305 4 Br d 2 526 0.156305 8 Br d 2 - 148 -0.121040 3 Br d -1 299 -0.120473 5 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.603670D-01 Symmetry=a1g - MO Center= -1.0D-14, -1.2D-15, 1.1D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.230615 1 C s 63 0.230615 2 C s - 124 0.159963 3 Br s 199 0.159963 4 Br s - 274 0.159963 5 Br s 349 0.159963 6 Br s - 424 0.159963 7 Br s 499 0.159963 8 Br s - 5 0.141786 1 C s 62 0.141786 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.839766D-01 Symmetry=a2u - MO Center= -3.5D-17, -8.3D-17, -1.0D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.223252 3 Br s 199 0.223252 4 Br s - 274 0.223252 5 Br s 349 -0.223252 6 Br s - 424 -0.223252 7 Br s 499 -0.223252 8 Br s - 6 0.176958 1 C s 63 -0.176958 2 C s - 122 -0.149077 3 Br s 197 -0.149077 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.298737D-01 Symmetry=eu - MO Center= 6.6D-15, -4.4D-15, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362826 3 Br s 349 -0.362826 6 Br s - 199 -0.242251 4 Br s 499 0.242251 8 Br s - 122 -0.240032 3 Br s 347 0.240032 6 Br s - 121 -0.183144 3 Br s 346 0.183144 6 Br s - 123 0.169547 3 Br s 348 -0.169547 6 Br s - - Vector 90 Occ=2.000000D+00 E=-8.298737D-01 Symmetry=eu - MO Center= 4.3D-15, 6.7D-15, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.349341 5 Br s 424 -0.349341 7 Br s - 199 -0.279092 4 Br s 499 0.279092 8 Br s - 272 -0.231111 5 Br s 422 0.231111 7 Br s - 197 0.184636 4 Br s 497 -0.184636 8 Br s - 271 -0.176337 5 Br s 421 0.176337 7 Br s - - Vector 91 Occ=2.000000D+00 E=-8.102096D-01 Symmetry=eg - MO Center= -2.2D-16, -6.2D-15, 3.6D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.388090 5 Br s 424 0.388090 7 Br s - 272 -0.257357 5 Br s 422 -0.257357 7 Br s - 199 -0.205060 4 Br s 499 -0.205060 8 Br s - 271 -0.195594 5 Br s 421 -0.195594 7 Br s - 273 0.184092 5 Br s 423 0.184092 7 Br s - - Vector 92 Occ=2.000000D+00 E=-8.102096D-01 Symmetry=eg - MO Center= 3.1D-16, 4.4D-16, 1.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.342455 3 Br s 349 0.342455 6 Br s - 199 -0.329736 4 Br s 499 -0.329736 8 Br s - 122 -0.227095 3 Br s 347 -0.227095 6 Br s - 197 0.218660 4 Br s 497 0.218660 8 Br s - 121 -0.172594 3 Br s 346 -0.172594 6 Br s - - Vector 93 Occ=2.000000D+00 E=-7.240011D-01 Symmetry=a1g - MO Center= -5.0D-15, -1.4D-15, 2.2D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.216140 1 C s 63 0.216140 2 C s - 124 -0.204165 3 Br s 199 -0.204165 4 Br s - 274 -0.204165 5 Br s 349 -0.204165 6 Br s - 424 -0.204165 7 Br s 499 -0.204165 8 Br s - 122 0.137827 3 Br s 197 0.137827 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.915514D-01 Symmetry=a2u - MO Center= 8.8D-15, -4.3D-15, -4.4D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.280054 1 C s 63 -0.280054 2 C s - 124 -0.165050 3 Br s 199 -0.165050 4 Br s - 274 -0.165050 5 Br s 349 0.165050 6 Br s - 424 0.165050 7 Br s 499 0.165050 8 Br s - 7 0.139572 1 C s 64 -0.139572 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.066654D-01 Symmetry=a1g - MO Center= 6.9D-17, 2.8D-17, 2.5D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.175549 1 C pz 70 -0.175549 2 C pz - 10 0.167569 1 C pz 67 -0.167569 2 C pz - 16 0.126099 1 C pz 73 -0.126099 2 C pz - 213 -0.102646 4 Br px 289 0.102646 5 Br py - 439 -0.102646 7 Br py 513 0.102646 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.021674D-01 Symmetry=eu - MO Center= 1.9D-14, -9.7D-15, -5.9D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136094 3 Br s 349 -0.136094 6 Br s - 11 0.123140 1 C px 68 0.123140 2 C px - 8 0.116731 1 C px 65 0.116731 2 C px - 139 0.100467 3 Br py 364 0.100467 6 Br py - 142 0.098583 3 Br py 367 0.098583 6 Br py - - Vector 97 Occ=2.000000D+00 E=-5.021674D-01 Symmetry=eu - MO Center= -3.6D-15, 1.5D-14, -2.6D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131036 5 Br s 424 -0.131036 7 Br s - 289 -0.126687 5 Br py 439 -0.126687 7 Br py - 292 -0.124038 5 Br py 442 -0.124038 7 Br py - 12 0.123140 1 C py 69 0.123140 2 C py - 9 0.116731 1 C py 66 0.116731 2 C py - - Vector 98 Occ=2.000000D+00 E=-4.359180D-01 Symmetry=eg - MO Center= 1.7D-14, 3.5D-14, 3.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.141874 3 Br py 364 -0.141874 6 Br py - 142 0.135046 3 Br py 367 -0.135046 6 Br py - 291 0.118581 5 Br px 441 -0.118581 7 Br px - 11 0.115059 1 C px 14 0.114535 1 C px - 68 -0.115059 2 C px 71 -0.114535 2 C px - - Vector 99 Occ=2.000000D+00 E=-4.359180D-01 Symmetry=eg - MO Center= -1.8D-14, -1.0D-14, 2.7D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.170561 5 Br py 439 -0.170561 7 Br py - 292 0.158336 5 Br py 442 -0.158336 7 Br py - 213 0.130135 4 Br px 513 -0.130135 8 Br px - 216 0.123510 4 Br px 516 -0.123510 8 Br px - 141 -0.116308 3 Br px 366 0.116308 6 Br px - - Vector 100 Occ=2.000000D+00 E=-3.625220D-01 Symmetry=eg - MO Center= 9.8D-13, 1.4D-13, -5.3D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.175500 4 Br pz 518 -0.175500 8 Br pz - 291 0.170333 5 Br px 441 -0.170333 7 Br px - 215 0.152663 4 Br pz 515 -0.152663 8 Br pz - 288 0.150760 5 Br px 438 -0.150760 7 Br px - 141 0.138386 3 Br px 366 -0.138386 6 Br px - - Vector 101 Occ=2.000000D+00 E=-3.625220D-01 Symmetry=eg - MO Center= 9.4D-15, -4.3D-15, -6.4D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.179853 4 Br py 517 -0.179853 8 Br py - 214 0.158827 4 Br py 293 -0.159491 5 Br pz - 443 0.159491 7 Br pz 514 -0.158827 8 Br py - 143 0.144484 3 Br pz 368 -0.144484 6 Br pz - 290 -0.138737 5 Br pz 440 0.138737 7 Br pz - - Vector 102 Occ=2.000000D+00 E=-3.472098D-01 Symmetry=a1g - MO Center= -3.1D-16, 2.1D-15, -4.3D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173616 3 Br pz 218 0.173616 4 Br pz - 293 0.173616 5 Br pz 368 -0.173616 6 Br pz - 443 -0.173616 7 Br pz 518 -0.173616 8 Br pz - 140 0.159408 3 Br pz 215 0.159408 4 Br pz - 290 0.159408 5 Br pz 365 -0.159408 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.402512D-01 Symmetry=a2u - MO Center= -1.0D-12, -1.7D-13, 2.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184772 3 Br pz 218 0.184772 4 Br pz - 293 0.184772 5 Br pz 368 0.184772 6 Br pz - 443 0.184772 7 Br pz 518 0.184772 8 Br pz - 140 0.165606 3 Br pz 215 0.165606 4 Br pz - 290 0.165606 5 Br pz 365 0.165606 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.383877D-01 Symmetry=eu - MO Center= -8.3D-15, 1.5D-14, 4.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.224112 3 Br pz 368 0.224112 6 Br pz - 140 0.198347 3 Br pz 365 0.198347 6 Br pz - 218 -0.149459 4 Br pz 518 -0.149459 8 Br pz - 215 -0.132276 4 Br pz 515 -0.132276 8 Br pz - 291 -0.119649 5 Br px 441 -0.119649 7 Br px - - Vector 105 Occ=2.000000D+00 E=-3.383877D-01 Symmetry=eu - MO Center= -1.8D-14, 2.0D-14, 1.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.215682 5 Br pz 443 0.215682 7 Br pz - 290 0.190885 5 Br pz 440 0.190885 7 Br pz - 218 -0.172493 4 Br pz 518 -0.172493 8 Br pz - 215 -0.152661 4 Br pz 515 -0.152661 8 Br pz - 292 0.104572 5 Br py 442 0.104572 7 Br py - - Vector 106 Occ=2.000000D+00 E=-3.344914D-01 Symmetry=eu - MO Center= 2.9D-14, 3.7D-14, -5.8D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.197487 5 Br px 441 0.197487 7 Br px - 288 0.181547 5 Br px 438 0.181547 7 Br px - 217 -0.144698 4 Br py 517 -0.144698 8 Br py - 214 -0.133149 4 Br py 514 -0.133149 8 Br py - 216 0.126499 4 Br px 516 0.126499 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.344914D-01 Symmetry=eu - MO Center= -4.8D-14, 3.2D-15, 2.9D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.175854 3 Br py 367 0.175854 6 Br py - 217 0.169765 4 Br py 517 0.169765 8 Br py - 139 0.161406 3 Br py 364 0.161406 6 Br py - 214 0.155737 4 Br py 514 0.155737 8 Br py - 141 0.141182 3 Br px 366 0.141182 6 Br px - - Vector 108 Occ=2.000000D+00 E=-3.153131D-01 Symmetry=a1u - MO Center= -1.1D-15, 1.4D-15, -1.1D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198248 4 Br py 291 0.198248 5 Br px - 441 0.198248 7 Br px 517 0.198248 8 Br py - 214 0.175077 4 Br py 288 0.175077 5 Br px - 438 0.175077 7 Br px 514 0.175077 8 Br py - 141 -0.145127 3 Br px 142 -0.145127 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.969505D-01 Symmetry=eg - MO Center= 4.4D-14, -2.1D-14, 2.9D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.215770 4 Br pz 518 -0.215770 8 Br pz - 215 0.191316 4 Br pz 515 -0.191316 8 Br pz - 143 -0.153151 3 Br pz 368 0.153151 6 Br pz - 291 -0.144046 5 Br px 441 0.144046 7 Br px - 141 -0.141426 3 Br px 366 0.141426 6 Br px - - Vector 110 Occ=2.000000D+00 E=-2.969505D-01 Symmetry=eg - MO Center= -6.7D-16, -1.5D-14, 2.5D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.212996 5 Br pz 443 -0.212996 7 Br pz - 290 0.188857 5 Br pz 440 -0.188857 7 Br pz - 143 -0.160728 3 Br pz 368 0.160728 6 Br pz - 217 0.144122 4 Br py 517 -0.144122 8 Br py - 140 -0.142512 3 Br pz 365 0.142512 6 Br pz - - Vector 111 Occ=2.000000D+00 E=-2.932824D-01 Symmetry=a2g - MO Center= -5.9D-15, -1.6D-14, -6.7D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204427 4 Br py 291 0.204427 5 Br px - 441 -0.204427 7 Br px 517 -0.204427 8 Br py - 214 0.185161 4 Br py 288 0.185161 5 Br px - 438 -0.185161 7 Br px 514 -0.185161 8 Br py - 141 -0.149651 3 Br px 142 -0.149651 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.485710D-02 Symmetry=a1g - MO Center= 4.2D-15, -1.7D-15, -1.2D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.037959 1 C s 64 1.037959 2 C s - 125 -0.352014 3 Br s 200 -0.352014 4 Br s - 275 -0.352014 5 Br s 350 -0.352014 6 Br s - 425 -0.352014 7 Br s 500 -0.352014 8 Br s - 6 0.314891 1 C s 63 0.314891 2 C s - - Vector 113 Occ=0.000000D+00 E=-7.017852D-02 Symmetry=a2u - MO Center= -5.6D-15, 3.1D-15, 1.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.190971 1 C s 64 -1.190971 2 C s - 6 0.392028 1 C s 63 -0.392028 2 C s - 125 -0.348324 3 Br s 200 -0.348324 4 Br s - 275 -0.348324 5 Br s 350 0.348324 6 Br s - 425 0.348324 7 Br s 500 0.348324 8 Br s - - Vector 114 Occ=0.000000D+00 E=-6.133324D-02 Symmetry=eu - MO Center= 7.5D-14, -9.8D-14, 1.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.600600 5 Br s 425 -0.600600 7 Br s - 200 -0.479986 4 Br s 500 0.479986 8 Br s - 15 0.397817 1 C py 72 0.397817 2 C py - 292 0.336406 5 Br py 442 0.336406 7 Br py - 295 0.325695 5 Br py 445 0.325695 7 Br py - - Vector 115 Occ=0.000000D+00 E=-6.133324D-02 Symmetry=eu - MO Center= 5.7D-14, 3.3D-15, -2.9D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.623876 3 Br s 350 -0.623876 6 Br s - 200 -0.416393 4 Br s 500 0.416393 8 Br s - 14 0.397817 1 C px 71 0.397817 2 C px - 17 0.316858 1 C px 74 0.316858 2 C px - 15 -0.268918 1 C py 72 -0.268918 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.123087D-03 Symmetry=eg - MO Center= -8.2D-14, 2.9D-14, -1.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.147212 4 Br s 500 1.147212 8 Br s - 17 -0.999123 1 C px 74 0.999123 2 C px - 275 -0.980200 5 Br s 425 -0.980200 7 Br s - 18 -0.759936 1 C py 75 0.759936 2 C py - 14 -0.636811 1 C px 71 0.636811 2 C px - - Vector 117 Occ=0.000000D+00 E= 4.123087D-03 Symmetry=eg - MO Center= -1.5D-14, 2.8D-14, 5.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.228261 3 Br s 350 1.228261 6 Br s - 18 -0.999123 1 C py 75 0.999123 2 C py - 17 0.759936 1 C px 74 -0.759936 2 C px - 275 -0.758767 5 Br s 425 -0.758767 7 Br s - 15 -0.636811 1 C py 72 0.636811 2 C py - - Vector 118 Occ=0.000000D+00 E= 8.547469D-02 Symmetry=a2u - MO Center= -1.7D-13, -9.7D-15, 1.4D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.458673 1 C s 64 -5.458673 2 C s - 16 -3.007574 1 C pz 73 -3.007574 2 C pz - 19 -2.908193 1 C pz 76 -2.908193 2 C pz - 125 0.785217 3 Br s 200 0.785217 4 Br s - 275 0.785217 5 Br s 350 -0.785217 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.559555D-02 Symmetry=a1g - MO Center= -1.7D-14, -3.7D-15, -1.3D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.168030 1 C pz 76 -2.168030 2 C pz - 7 1.285184 1 C s 64 1.285184 2 C s - 219 0.509340 4 Br px 295 -0.509340 5 Br py - 445 0.509340 7 Br py 519 -0.509340 8 Br px - 124 -0.487288 3 Br s 199 -0.487288 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.855508D-02 Symmetry=eu - MO Center= -1.5D-13, 3.1D-13, -4.0D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.011419 5 Br s 425 -3.011419 7 Br s - 200 -2.401219 4 Br s 500 2.401219 8 Br s - 18 1.419016 1 C py 75 1.419016 2 C py - 15 1.332892 1 C py 72 1.332892 2 C py - 295 1.196361 5 Br py 445 1.196361 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.855508D-02 Symmetry=eu - MO Center= 1.6D-14, -3.7D-15, -9.7D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.124988 3 Br s 350 -3.124988 6 Br s - 200 -2.090943 4 Br s 500 2.090943 8 Br s - 17 1.419016 1 C px 74 1.419016 2 C px - 14 1.332892 1 C px 71 1.332892 2 C px - 275 -1.034046 5 Br s 425 1.034046 7 Br s - - Vector 122 Occ=0.000000D+00 E= 1.023323D-01 Symmetry=a2u - MO Center= -1.3D-12, 2.2D-15, -1.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.340865 1 C pz 73 1.340865 2 C pz - 19 1.326210 1 C pz 76 1.326210 2 C pz - 7 -0.998279 1 C s 64 0.998279 2 C s - 125 -0.917650 3 Br s 200 -0.917650 4 Br s - 275 -0.917650 5 Br s 350 0.917650 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.327837D-01 Symmetry=eg - MO Center= 2.2D-12, 4.3D-14, 5.8D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.330410 1 C px 74 -2.330410 2 C px - 200 -1.897818 4 Br s 500 -1.897818 8 Br s - 125 1.323901 3 Br s 350 1.323901 6 Br s - 219 1.098077 4 Br px 519 -1.098077 8 Br px - 145 -0.644493 3 Br py 370 0.644493 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.327837D-01 Symmetry=eg - MO Center= -3.7D-13, -1.5D-12, 8.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.330410 1 C py 75 -2.330410 2 C py - 275 1.860060 5 Br s 425 1.860060 7 Br s - 125 -1.427056 3 Br s 350 -1.427056 6 Br s - 295 1.073192 5 Br py 445 -1.073192 7 Br py - 144 -0.682808 3 Br px 369 0.682808 6 Br px - - Vector 125 Occ=0.000000D+00 E= 1.466134D-01 Symmetry=eg - MO Center= 2.4D-14, 1.3D-13, 5.7D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.785819 1 C px 74 -3.785819 2 C px - 18 2.600470 1 C py 75 -2.600470 2 C py - 200 -1.574629 4 Br s 500 -1.574629 8 Br s - 275 1.269815 5 Br s 425 1.269815 7 Br s - 145 -0.743550 3 Br py 370 0.743550 6 Br py - - Vector 126 Occ=0.000000D+00 E= 1.466134D-01 Symmetry=eg - MO Center= -3.8D-13, -3.2D-13, -1.3D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.785819 1 C py 75 -3.785819 2 C py - 17 -2.600470 1 C px 74 2.600470 2 C px - 125 -1.642241 3 Br s 350 -1.642241 6 Br s - 275 1.085097 5 Br s 425 1.085097 7 Br s - 220 -0.955187 4 Br py 520 0.955187 8 Br py - - Vector 127 Occ=0.000000D+00 E= 1.548433D-01 Symmetry=a1g - MO Center= 4.6D-14, 7.6D-14, 7.7D-14, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.587088 1 C pz 76 -1.587088 2 C pz - 146 -0.796985 3 Br pz 221 -0.796985 4 Br pz - 296 -0.796985 5 Br pz 371 0.796985 6 Br pz - 446 0.796985 7 Br pz 521 0.796985 8 Br pz - 7 -0.658611 1 C s 64 -0.658611 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.708284D-01 Symmetry=eu - MO Center= -4.1D-13, 3.4D-13, -6.0D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.493006 1 C px 74 2.493006 2 C px - 200 -2.205322 4 Br s 500 2.205322 8 Br s - 275 1.839529 5 Br s 425 -1.839529 7 Br s - 18 1.817778 1 C py 75 1.817778 2 C py - 221 0.811320 4 Br pz 521 0.811320 8 Br pz - - Vector 129 Occ=0.000000D+00 E= 1.708284D-01 Symmetry=eu - MO Center= 3.5D-13, 2.3D-14, -3.8D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.493006 1 C py 75 2.493006 2 C py - 125 -2.335295 3 Br s 350 2.335295 6 Br s - 17 -1.817778 1 C px 74 -1.817778 2 C px - 275 1.484434 5 Br s 425 -1.484434 7 Br s - 220 -0.973710 4 Br py 520 -0.973710 8 Br py - - Vector 130 Occ=0.000000D+00 E= 1.833196D-01 Symmetry=a1g - MO Center= 6.9D-13, 1.2D-12, 1.7D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.438170 1 C s 64 2.438170 2 C s - 125 -0.879556 3 Br s 200 -0.879556 4 Br s - 275 -0.879556 5 Br s 350 -0.879556 6 Br s - 425 -0.879556 7 Br s 500 -0.879556 8 Br s - 219 0.623951 4 Br px 295 -0.623951 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.868379D-01 Symmetry=a2u - MO Center= -6.6D-13, 3.8D-13, -1.7D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.942176 1 C s 64 -9.942176 2 C s - 16 -5.937920 1 C pz 73 -5.937920 2 C pz - 32 1.762564 1 C d 0 89 -1.762564 2 C d 0 - 6 0.892591 1 C s 63 -0.892591 2 C s - 19 -0.859648 1 C pz 76 -0.859648 2 C pz - - Vector 132 Occ=0.000000D+00 E= 1.906784D-01 Symmetry=eu - MO Center= -2.1D-13, -2.9D-13, 9.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 0.685830 5 Br px 444 0.685830 7 Br px - 146 -0.612994 3 Br pz 371 -0.612994 6 Br pz - 220 -0.564806 4 Br py 520 -0.564806 8 Br py - 143 0.552864 3 Br pz 368 0.552864 6 Br pz - 17 -0.541706 1 C px 74 -0.541706 2 C px - - Vector 133 Occ=0.000000D+00 E= 1.906784D-01 Symmetry=eu - MO Center= -3.3D-13, -4.2D-13, 8.1D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.614684 5 Br pz 446 0.614684 7 Br pz - 144 -0.567850 3 Br px 369 -0.567850 6 Br px - 293 -0.554388 5 Br pz 443 -0.554388 7 Br pz - 18 0.541706 1 C py 75 0.541706 2 C py - 295 0.498908 5 Br py 445 0.498908 7 Br py - - Vector 134 Occ=0.000000D+00 E= 2.006870D-01 Symmetry=eg - MO Center= 1.7D-13, -3.0D-12, -9.8D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.050495 1 C py 75 -2.050495 2 C py - 17 1.788551 1 C px 74 -1.788551 2 C px - 15 -0.587352 1 C py 72 0.587352 2 C py - 14 -0.512320 1 C px 71 0.512320 2 C px - 275 0.485256 5 Br s 425 0.485256 7 Br s - - Vector 135 Occ=0.000000D+00 E= 2.006870D-01 Symmetry=eg - MO Center= -1.3D-12, 2.5D-12, -1.0D-12, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.050495 1 C px 74 -2.050495 2 C px - 18 -1.788551 1 C py 75 1.788551 2 C py - 14 -0.587352 1 C px 71 0.587352 2 C px - 125 0.539089 3 Br s 350 0.539089 6 Br s - 15 0.512320 1 C py 72 -0.512320 2 C py - - Vector 136 Occ=0.000000D+00 E= 2.011657D-01 Symmetry=a1u - MO Center= -2.0D-12, 7.8D-13, 3.3D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.789888 4 Br py 294 0.789888 5 Br px - 444 0.789888 7 Br px 520 0.789888 8 Br py - 144 -0.578238 3 Br px 145 -0.578238 3 Br py - 369 -0.578238 6 Br px 370 -0.578238 6 Br py - 217 -0.494663 4 Br py 291 -0.494663 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.088817D-01 Symmetry=eu - MO Center= -1.2D-12, -2.0D-13, 8.6D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.277708 4 Br s 500 -2.277708 8 Br s - 125 -1.604583 3 Br s 350 1.604583 6 Br s - 14 -1.376123 1 C px 71 -1.376123 2 C px - 17 -0.947782 1 C px 74 -0.947782 2 C px - 216 -0.728960 4 Br px 516 -0.728960 8 Br px - - Vector 138 Occ=0.000000D+00 E= 2.088817D-01 Symmetry=eu - MO Center= -1.8D-13, -2.5D-13, -5.2D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.241442 5 Br s 425 -2.241442 7 Br s - 125 -1.703664 3 Br s 350 1.703664 6 Br s - 15 1.376123 1 C py 72 1.376123 2 C py - 18 0.947782 1 C py 75 0.947782 2 C py - 292 0.722565 5 Br py 442 0.722565 7 Br py - - Vector 139 Occ=0.000000D+00 E= 2.090331D-01 Symmetry=a2u - MO Center= 3.6D-12, 4.4D-13, -4.6D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.501413 1 C s 64 -2.501413 2 C s - 16 1.965984 1 C pz 73 1.965984 2 C pz - 125 -1.850779 3 Br s 200 -1.850779 4 Br s - 275 -1.850779 5 Br s 350 1.850779 6 Br s - 425 1.850779 7 Br s 500 1.850779 8 Br s - - Vector 140 Occ=0.000000D+00 E= 2.334960D-01 Symmetry=eg - MO Center= -4.6D-14, 2.0D-13, -3.2D-14, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.660361 3 Br s 350 2.660361 6 Br s - 200 -2.639416 4 Br s 500 -2.639416 8 Br s - 14 2.060352 1 C px 71 -2.060352 2 C px - 17 1.642985 1 C px 74 -1.642985 2 C px - 216 1.040262 4 Br px 516 -1.040262 8 Br px - - Vector 141 Occ=0.000000D+00 E= 2.334960D-01 Symmetry=eg - MO Center= 6.3D-13, -3.7D-13, -6.6D-14, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.059828 5 Br s 425 3.059828 7 Br s - 15 2.060352 1 C py 72 -2.060352 2 C py - 18 1.642985 1 C py 75 -1.642985 2 C py - 200 -1.548053 4 Br s 500 -1.548053 8 Br s - 125 -1.511775 3 Br s 350 -1.511775 6 Br s - - Vector 142 Occ=0.000000D+00 E= 2.341833D-01 Symmetry=a1g - MO Center= -8.5D-14, -5.9D-14, 2.9D-14, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.487656 1 C s 64 6.487656 2 C s - 125 -2.669089 3 Br s 200 -2.669089 4 Br s - 275 -2.669089 5 Br s 350 -2.669089 6 Br s - 425 -2.669089 7 Br s 500 -2.669089 8 Br s - 19 1.985146 1 C pz 76 -1.985146 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.371872D-01 Symmetry=eg - MO Center= -5.9D-13, 2.0D-13, -2.2D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.686218 4 Br s 500 1.686218 8 Br s - 125 -1.081501 3 Br s 350 -1.081501 6 Br s - 14 -1.059948 1 C px 71 1.059948 2 C px - 219 -1.039527 4 Br px 519 1.039527 8 Br px - 17 -0.939022 1 C px 74 0.939022 2 C px - - Vector 144 Occ=0.000000D+00 E= 2.371872D-01 Symmetry=eg - MO Center= 3.7D-14, 5.5D-14, 4.0D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.597943 5 Br s 425 1.597943 7 Br s - 125 -1.322672 3 Br s 350 -1.322672 6 Br s - 15 1.059948 1 C py 72 -1.059948 2 C py - 295 1.012401 5 Br py 445 -1.012401 7 Br py - 18 0.939022 1 C py 75 -0.939022 2 C py - - Vector 145 Occ=0.000000D+00 E= 2.390986D-01 Symmetry=a2g - MO Center= 6.0D-14, 6.2D-14, -3.3D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.044429 4 Br py 294 1.044429 5 Br px - 444 -1.044429 7 Br px 520 -1.044429 8 Br py - 144 -0.764575 3 Br px 145 -0.764575 3 Br py - 369 0.764575 6 Br px 370 0.764575 6 Br py - 217 -0.508008 4 Br py 291 -0.508008 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.438400D-01 Symmetry=eu - MO Center= -4.9D-13, -2.9D-13, 2.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.975977 1 C px 71 0.975977 2 C px - 200 -0.705593 4 Br s 500 0.705593 8 Br s - 125 0.575148 3 Br s 350 -0.575148 6 Br s - 216 0.350190 4 Br px 516 0.350190 8 Br px - 219 0.320919 4 Br px 519 0.320919 8 Br px - - Vector 147 Occ=0.000000D+00 E= 2.438400D-01 Symmetry=eu - MO Center= 1.1D-13, -3.9D-13, 3.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.975977 1 C py 72 0.975977 2 C py - 275 0.739437 5 Br s 425 -0.739437 7 Br s - 125 -0.482687 3 Br s 350 0.482687 6 Br s - 292 0.362710 5 Br py 442 0.362710 7 Br py - 295 0.340485 5 Br py 445 0.340485 7 Br py - - Vector 148 Occ=0.000000D+00 E= 2.810736D-01 Symmetry=a2u - MO Center= 6.1D-13, 6.0D-14, -3.7D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.914017 1 C s 64 -6.914017 2 C s - 19 -4.885028 1 C pz 76 -4.885028 2 C pz - 146 1.051584 3 Br pz 221 1.051584 4 Br pz - 296 1.051584 5 Br pz 371 1.051584 6 Br pz - 446 1.051584 7 Br pz 521 1.051584 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.915808D-01 Symmetry=a1u - MO Center= -2.3D-13, -5.1D-14, -3.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.367087 4 Br d -1 315 -0.367087 5 Br d 1 - 465 0.367087 7 Br d 1 538 -0.367087 8 Br d -1 - 163 -0.268726 3 Br d -1 165 0.268726 3 Br d 1 - 388 0.268726 6 Br d -1 390 -0.268726 6 Br d 1 - 240 0.098361 4 Br d 1 313 -0.098361 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.298914D-01 Symmetry=a1g - MO Center= -4.4D-13, -1.6D-13, -3.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.131947 1 C s 64 1.131947 2 C s - 19 0.579325 1 C pz 76 -0.579325 2 C pz - 125 -0.435006 3 Br s 200 -0.435006 4 Br s - 275 -0.435006 5 Br s 350 -0.435006 6 Br s - 425 -0.435006 7 Br s 500 -0.435006 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.611235D-01 Symmetry=eg - MO Center= 1.0D-13, 4.6D-14, 9.9D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.630477 1 C px 74 -3.630477 2 C px - 200 -1.858591 4 Br s 500 -1.858591 8 Br s - 125 1.525636 3 Br s 350 1.525636 6 Br s - 294 -0.565856 5 Br px 444 0.565856 7 Br px - 216 0.520714 4 Br px 516 -0.520714 8 Br px - - Vector 152 Occ=0.000000D+00 E= 3.611235D-01 Symmetry=eg - MO Center= 1.1D-13, 3.3D-14, 8.8D-15, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.630477 1 C py 75 -3.630477 2 C py - 275 1.953884 5 Br s 425 1.953884 7 Br s - 125 -1.265290 3 Br s 350 -1.265290 6 Br s - 200 -0.688594 4 Br s 500 -0.688594 8 Br s - 292 0.549189 5 Br py 442 -0.549189 7 Br py - - Vector 153 Occ=0.000000D+00 E= 3.740197D-01 Symmetry=eu - MO Center= 3.5D-13, 2.4D-13, 1.5D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.566313 3 Br s 350 -0.566313 6 Br s - 162 -0.478072 3 Br d -2 387 0.478072 6 Br d -2 - 200 -0.434039 4 Br s 500 0.434039 8 Br s - 14 0.414231 1 C px 71 0.414231 2 C px - 241 -0.320827 4 Br d 2 541 0.320827 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.740197D-01 Symmetry=eu - MO Center= -1.1D-13, 2.9D-13, -3.0D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.577553 5 Br s 425 -0.577553 7 Br s - 316 -0.421090 5 Br d 2 466 0.421090 7 Br d 2 - 15 0.414231 1 C py 72 0.414231 2 C py - 200 -0.403329 4 Br s 500 0.403329 8 Br s - 241 -0.291093 4 Br d 2 541 0.291093 8 Br d 2 - - Vector 155 Occ=0.000000D+00 E= 4.442501D-01 Symmetry=a2g - MO Center= -1.1D-12, -4.6D-13, 1.2D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.364219 4 Br d -1 315 -0.364219 5 Br d 1 - 465 -0.364219 7 Br d 1 538 0.364219 8 Br d -1 - 163 -0.266627 3 Br d -1 165 0.266627 3 Br d 1 - 388 -0.266627 6 Br d -1 390 0.266627 6 Br d 1 - 166 -0.179587 3 Br d 2 391 -0.179587 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.571274D-01 Symmetry=eg - MO Center= 7.4D-12, 9.4D-12, 1.7D-11, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.672358 3 Br s 350 2.672358 6 Br s - 200 -2.088560 4 Br s 500 -2.088560 8 Br s - 124 -1.269206 3 Br s 349 -1.269206 6 Br s - 14 1.255565 1 C px 71 -1.255565 2 C px - 199 0.991938 4 Br s 499 0.991938 8 Br s - - Vector 157 Occ=0.000000D+00 E= 4.571274D-01 Symmetry=eg - MO Center= 1.3D-13, 4.5D-14, 2.1D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.748717 5 Br s 425 2.748717 7 Br s - 200 -1.879942 4 Br s 500 -1.879942 8 Br s - 274 -1.305472 5 Br s 424 -1.305472 7 Br s - 15 1.255565 1 C py 72 -1.255565 2 C py - 199 0.892857 4 Br s 499 0.892857 8 Br s - - Vector 158 Occ=0.000000D+00 E= 4.626198D-01 Symmetry=eu - MO Center= 2.2D-12, -7.1D-12, -1.5D-11, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.881693 3 Br s 350 -4.881693 6 Br s - 200 -3.275100 4 Br s 500 3.275100 8 Br s - 14 2.505062 1 C px 71 2.505062 2 C px - 15 -1.679346 1 C py 72 -1.679346 2 C py - 275 -1.606594 5 Br s 425 1.606594 7 Br s - - Vector 159 Occ=0.000000D+00 E= 4.626198D-01 Symmetry=eu - MO Center= -7.8D-12, -2.4D-12, -2.1D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.709326 5 Br s 425 -4.709326 7 Br s - 200 -3.746014 4 Br s 500 3.746014 8 Br s - 15 2.505062 1 C py 72 2.505062 2 C py - 292 1.814166 5 Br py 442 1.814166 7 Br py - 14 1.679346 1 C px 71 1.679346 2 C px - - Vector 160 Occ=0.000000D+00 E= 4.753024D-01 Symmetry=a2u - MO Center= -1.1D-12, 5.1D-13, 2.1D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.554798 1 C s 64 -11.554798 2 C s - 125 -3.564551 3 Br s 200 -3.564551 4 Br s - 275 -3.564551 5 Br s 350 3.564551 6 Br s - 425 3.564551 7 Br s 500 3.564551 8 Br s - 16 -1.242898 1 C pz 73 -1.242898 2 C pz - - Vector 161 Occ=0.000000D+00 E= 4.865332D-01 Symmetry=eu - MO Center= 2.0D-13, -3.5D-13, 9.2D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.449098 4 Br s 500 -1.449098 8 Br s - 275 -1.418366 5 Br s 425 1.418366 7 Br s - 17 -0.808515 1 C px 74 -0.808515 2 C px - 18 -0.779045 1 C py 75 -0.779045 2 C py - 216 -0.764591 4 Br px 516 -0.764591 8 Br px - - Vector 162 Occ=0.000000D+00 E= 4.865332D-01 Symmetry=eu - MO Center= 9.9D-13, 3.5D-13, 1.1D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.655531 3 Br s 350 -1.655531 6 Br s - 275 -0.854381 5 Br s 425 0.854381 7 Br s - 18 -0.808515 1 C py 75 -0.808515 2 C py - 200 -0.801150 4 Br s 500 0.801150 8 Br s - 17 0.779045 1 C px 74 0.779045 2 C px - - Vector 163 Occ=0.000000D+00 E= 5.078383D-01 Symmetry=a1g - MO Center= -3.8D-13, -1.0D-13, -8.4D-15, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.120761 1 C s 64 5.120761 2 C s - 19 4.768180 1 C pz 76 -4.768180 2 C pz - 125 -2.008872 3 Br s 200 -2.008872 4 Br s - 275 -2.008872 5 Br s 350 -2.008872 6 Br s - 425 -2.008872 7 Br s 500 -2.008872 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.316427D-01 Symmetry=eg - MO Center= -8.9D-12, -9.4D-13, -5.2D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.957548 1 C py 75 -8.957548 2 C py - 275 3.471656 5 Br s 425 3.471656 7 Br s - 125 -3.092730 3 Br s 350 -3.092730 6 Br s - 17 -1.465321 1 C px 74 1.465321 2 C px - 220 -1.235776 4 Br py 520 1.235776 8 Br py - - Vector 165 Occ=0.000000D+00 E= 5.316427D-01 Symmetry=eg - MO Center= -4.9D-12, -2.7D-12, 7.6D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.957548 1 C px 74 -8.957548 2 C px - 200 -3.789950 4 Br s 500 -3.789950 8 Br s - 125 2.223134 3 Br s 350 2.223134 6 Br s - 275 1.566816 5 Br s 425 1.566816 7 Br s - 18 1.465321 1 C py 75 -1.465321 2 C py - - Vector 166 Occ=0.000000D+00 E= 5.338882D-01 Symmetry=a1g - MO Center= 3.6D-14, -1.5D-13, 3.9D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.949833 1 C s 64 3.949833 2 C s - 19 -2.973180 1 C pz 76 2.973180 2 C pz - 6 -1.714920 1 C s 63 -1.714920 2 C s - 16 1.329024 1 C pz 73 -1.329024 2 C pz - 125 -1.085125 3 Br s 200 -1.085125 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.383185D-01 Symmetry=a1u - MO Center= 9.0D-12, 2.5D-12, -2.7D-12, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.542402 4 Br py 294 0.542402 5 Br px - 444 0.542402 7 Br px 520 0.542402 8 Br py - 166 -0.459193 3 Br d 2 391 0.459193 6 Br d 2 - 144 -0.397066 3 Br px 145 -0.397066 3 Br py - 237 -0.397673 4 Br d -2 312 0.397673 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.405667D-01 Symmetry=eg - MO Center= -4.5D-13, 8.3D-13, -6.1D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.271595 1 C px 74 -5.271595 2 C px - 200 -2.794838 4 Br s 500 -2.794838 8 Br s - 18 1.846145 1 C py 75 -1.846145 2 C py - 275 1.579434 5 Br s 425 1.579434 7 Br s - 125 1.215404 3 Br s 350 1.215404 6 Br s - - Vector 169 Occ=0.000000D+00 E= 5.405667D-01 Symmetry=eg - MO Center= -3.3D-13, -3.4D-13, 7.1D-14, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.271595 1 C py 75 -5.271595 2 C py - 125 -2.525487 3 Br s 350 -2.525487 6 Br s - 275 2.315314 5 Br s 425 2.315314 7 Br s - 17 -1.846145 1 C px 74 1.846145 2 C px - 146 -0.854437 3 Br pz 371 0.854437 6 Br pz - - Vector 170 Occ=0.000000D+00 E= 5.547362D-01 Symmetry=eu - MO Center= 2.0D-12, -5.9D-13, -3.5D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.808464 5 Br s 425 -9.808464 7 Br s - 200 -7.886002 4 Br s 500 7.886002 8 Br s - 18 4.307632 1 C py 75 4.307632 2 C py - 15 4.217755 1 C py 72 4.217755 2 C py - 292 3.522483 5 Br py 442 3.522483 7 Br py - - Vector 171 Occ=0.000000D+00 E= 5.547362D-01 Symmetry=eu - MO Center= 3.4D-13, 1.6D-12, -2.5D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.215905 3 Br s 350 -10.215905 6 Br s - 200 -6.772853 4 Br s 500 6.772853 8 Br s - 17 4.307632 1 C px 74 4.307632 2 C px - 14 4.217755 1 C px 71 4.217755 2 C px - 275 -3.443052 5 Br s 425 3.443052 7 Br s - - Vector 172 Occ=0.000000D+00 E= 5.568728D-01 Symmetry=a2g - MO Center= -5.3D-13, -3.6D-14, 3.0D-12, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.829284 4 Br py 294 0.829284 5 Br px - 444 -0.829284 7 Br px 520 -0.829284 8 Br py - 144 -0.607078 3 Br px 145 -0.607078 3 Br py - 369 0.607078 6 Br px 370 0.607078 6 Br py - 166 -0.449415 3 Br d 2 391 -0.449415 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.681752D-01 Symmetry=a2u - MO Center= 1.4D-12, -7.4D-13, -1.2D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.843562 1 C s 64 -16.843562 2 C s - 19 -8.293965 1 C pz 76 -8.293965 2 C pz - 16 -7.468887 1 C pz 73 -7.468887 2 C pz - 125 2.634214 3 Br s 200 2.634214 4 Br s - 275 2.634214 5 Br s 350 -2.634214 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.012745D-01 Symmetry=eg - MO Center= -3.3D-13, 5.9D-15, -1.2D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.285030 4 Br s 500 6.285030 8 Br s - 275 -4.598609 5 Br s 425 -4.598609 7 Br s - 14 -3.490826 1 C px 71 3.490826 2 C px - 17 -3.018068 1 C px 74 3.018068 2 C px - 199 -2.129848 4 Br s 499 -2.129848 8 Br s - - Vector 175 Occ=0.000000D+00 E= 6.012745D-01 Symmetry=eg - MO Center= 2.2D-12, -5.7D-12, -3.3D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.283671 3 Br s 350 6.283671 6 Br s - 275 -4.602319 5 Br s 425 -4.602319 7 Br s - 15 -3.490826 1 C py 72 3.490826 2 C py - 18 -3.018068 1 C py 75 3.018068 2 C py - 124 -2.129387 3 Br s 349 -2.129387 6 Br s - - Vector 176 Occ=0.000000D+00 E= 6.165886D-01 Symmetry=a2u - MO Center= -1.5D-13, 1.1D-12, -9.3D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.526890 1 C pz 73 4.526890 2 C pz - 7 4.289983 1 C s 64 -4.289983 2 C s - 125 -2.924110 3 Br s 200 -2.924110 4 Br s - 275 -2.924110 5 Br s 350 2.924110 6 Br s - 425 2.924110 7 Br s 500 2.924110 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.188982D-01 Symmetry=eu - MO Center= 6.2D-13, 2.0D-12, -1.1D-12, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.383107 1 C px 74 5.383107 2 C px - 200 -3.995849 4 Br s 500 3.995849 8 Br s - 125 2.074272 3 Br s 350 -2.074272 6 Br s - 275 1.921577 5 Br s 425 -1.921577 7 Br s - 14 -1.613987 1 C px 71 -1.613987 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.188982D-01 Symmetry=eu - MO Center= 1.0D-12, -5.9D-14, 4.3D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.383107 1 C py 75 5.383107 2 C py - 275 3.504586 5 Br s 425 -3.504586 7 Br s - 125 -3.416427 3 Br s 350 3.416427 6 Br s - 15 -1.613987 1 C py 72 -1.613987 2 C py - 17 -1.315855 1 C px 74 -1.315855 2 C px - - Vector 179 Occ=0.000000D+00 E= 6.285127D-01 Symmetry=a1g - MO Center= 6.0D-14, 7.1D-14, 8.5D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.533192 1 C s 64 10.533192 2 C s - 125 -4.165222 3 Br s 200 -4.165222 4 Br s - 275 -4.165222 5 Br s 350 -4.165222 6 Br s - 425 -4.165222 7 Br s 500 -4.165222 8 Br s - 16 2.213523 1 C pz 73 -2.213523 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.447681D-01 Symmetry=a2u - MO Center= -1.4D-12, 3.6D-12, -1.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 18.124814 1 C s 64 -18.124814 2 C s - 16 -5.825935 1 C pz 73 -5.825935 2 C pz - 125 -2.395827 3 Br s 200 -2.395827 4 Br s - 275 -2.395827 5 Br s 350 2.395827 6 Br s - 425 2.395827 7 Br s 500 2.395827 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.194804D-01 Symmetry=eu - MO Center= 1.5D-10, 1.8D-10, 5.1D-11, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.757491 1 C px 74 0.757491 2 C px - 33 0.536915 1 C d 1 90 -0.536915 2 C d 1 - 200 -0.511245 4 Br s 500 0.511245 8 Br s - 199 0.492945 4 Br s 499 -0.492945 8 Br s - 239 -0.439633 4 Br d 0 539 0.439633 8 Br d 0 - - Vector 182 Occ=0.000000D+00 E= 7.194804D-01 Symmetry=eu - MO Center= -6.2D-11, 8.6D-11, 8.2D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.757491 1 C py 75 0.757491 2 C py - 31 -0.536915 1 C d -1 88 0.536915 2 C d -1 - 275 0.450310 5 Br s 425 -0.450310 7 Br s - 125 -0.435192 3 Br s 274 -0.434191 5 Br s - 350 0.435192 6 Br s 424 0.434191 7 Br s - - Vector 183 Occ=0.000000D+00 E= 7.195767D-01 Symmetry=eg - MO Center= 5.7D-11, -1.9D-10, -3.3D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.635187 3 Br s 350 3.635187 6 Br s - 275 -2.419265 5 Br s 425 -2.419265 7 Br s - 31 -1.562577 1 C d -1 88 -1.562577 2 C d -1 - 15 -1.511821 1 C py 72 1.511821 2 C py - 30 1.352367 1 C d -2 87 1.352367 2 C d -2 - - Vector 184 Occ=0.000000D+00 E= 7.195767D-01 Symmetry=eg - MO Center= -1.5D-10, -7.6D-11, -2.7D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.495539 4 Br s 500 3.495539 8 Br s - 275 -2.800789 5 Br s 425 -2.800789 7 Br s - 216 -1.667190 4 Br px 516 1.667190 8 Br px - 33 1.562577 1 C d 1 90 1.562577 2 C d 1 - 14 -1.511821 1 C px 71 1.511821 2 C px - - Vector 185 Occ=0.000000D+00 E= 7.423895D-01 Symmetry=a2u - MO Center= -2.2D-14, -1.9D-13, -1.5D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.618839 1 C s 64 -5.618839 2 C s - 16 -4.106062 1 C pz 73 -4.106062 2 C pz - 32 2.328577 1 C d 0 89 -2.328577 2 C d 0 - 6 2.273747 1 C s 63 -2.273747 2 C s - 19 -0.844193 1 C pz 76 -0.844193 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.474260D-01 Symmetry=a1g - MO Center= -3.6D-14, -5.3D-13, 1.5D-11, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.296927 1 C s 64 4.296927 2 C s - 125 -1.752251 3 Br s 200 -1.752251 4 Br s - 275 -1.752251 5 Br s 350 -1.752251 6 Br s - 425 -1.752251 7 Br s 500 -1.752251 8 Br s - 32 -1.459412 1 C d 0 89 -1.459412 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.917702D-01 Symmetry=eu - MO Center= 4.7D-14, -9.9D-14, 1.4D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.127675 4 Br s 500 -2.127675 8 Br s - 275 -1.949811 5 Br s 425 1.949811 7 Br s - 14 -1.738655 1 C px 71 -1.738655 2 C px - 15 -1.494386 1 C py 72 -1.494386 2 C py - 216 -1.139691 4 Br px 516 -1.139691 8 Br px - - Vector 188 Occ=0.000000D+00 E= 7.917702D-01 Symmetry=eu - MO Center= 1.5D-13, 5.6D-13, -5.1D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.354138 3 Br s 350 -2.354138 6 Br s - 15 -1.738655 1 C py 72 -1.738655 2 C py - 14 1.494386 1 C px 71 1.494386 2 C px - 275 -1.331104 5 Br s 425 1.331104 7 Br s - 200 -1.023034 4 Br s 500 1.023034 8 Br s - - Vector 189 Occ=0.000000D+00 E= 8.256071D-01 Symmetry=eg - MO Center= -4.7D-15, -3.3D-13, 3.3D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.228719 4 Br s 500 3.228719 8 Br s - 14 -2.672986 1 C px 71 2.672986 2 C px - 17 -2.513351 1 C px 74 2.513351 2 C px - 275 -1.823369 5 Br s 425 -1.823369 7 Br s - 216 -1.689703 4 Br px 516 1.689703 8 Br px - - Vector 190 Occ=0.000000D+00 E= 8.256071D-01 Symmetry=eg - MO Center= 2.1D-13, 1.6D-13, 2.2D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -2.916825 3 Br s 350 -2.916825 6 Br s - 15 2.672986 1 C py 72 -2.672986 2 C py - 275 2.675481 5 Br s 425 2.675481 7 Br s - 18 2.513351 1 C py 75 -2.513351 2 C py - 292 1.352809 5 Br py 442 -1.352809 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.744167D-01 Symmetry=a2u - MO Center= -2.1D-13, 4.5D-14, -2.4D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.550508 1 C pz 73 10.550508 2 C pz - 7 -9.131405 1 C s 64 9.131405 2 C s - 32 -3.137809 1 C d 0 89 3.137809 2 C d 0 - 6 -2.870194 1 C s 63 2.870194 2 C s - 19 2.492538 1 C pz 76 2.492538 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.868324D-01 Symmetry=a1g - MO Center= 1.8D-13, 1.1D-13, 2.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.363075 1 C s 64 2.363075 2 C s - 19 1.405960 1 C pz 76 -1.405960 2 C pz - 16 1.184080 1 C pz 73 -1.184080 2 C pz - 125 -1.041948 3 Br s 200 -1.041948 4 Br s - 275 -1.041948 5 Br s 350 -1.041948 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.934714D-01 Symmetry=a1u - MO Center= -3.5D-13, 2.7D-13, -7.1D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.593999 4 Br py 291 0.593999 5 Br px - 441 0.593999 7 Br px 517 0.593999 8 Br py - 214 -0.528413 4 Br py 288 -0.528413 5 Br px - 438 -0.528413 7 Br px 514 -0.528413 8 Br py - 141 -0.434837 3 Br px 142 -0.434837 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.060991D-01 Symmetry=eu - MO Center= -4.2D-13, -8.7D-13, 1.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.727249 4 Br s 500 -1.727249 8 Br s - 14 -1.294102 1 C px 71 -1.294102 2 C px - 34 -1.278586 1 C d 2 91 1.278586 2 C d 2 - 275 -1.170673 5 Br s 425 1.170673 7 Br s - 218 -0.869230 4 Br pz 518 -0.869230 8 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.060991D-01 Symmetry=eu - MO Center= -5.0D-13, -2.3D-13, -1.5D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.673116 3 Br s 350 -1.673116 6 Br s - 275 -1.318567 5 Br s 425 1.318567 7 Br s - 15 -1.294102 1 C py 72 -1.294102 2 C py - 30 1.278586 1 C d -2 87 -1.278586 2 C d -2 - 143 -0.841988 3 Br pz 368 -0.841988 6 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.096185D-01 Symmetry=eg - MO Center= 2.0D-13, 7.2D-13, 2.1D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.579819 1 C py 75 -1.579819 2 C py - 217 0.866585 4 Br py 517 -0.866585 8 Br py - 214 -0.796820 4 Br py 514 0.796820 8 Br py - 293 -0.642030 5 Br pz 443 0.642030 7 Br pz - 143 0.530122 3 Br pz 368 -0.530122 6 Br pz - - Vector 197 Occ=0.000000D+00 E= 9.096185D-01 Symmetry=eg - MO Center= 9.9D-13, -5.5D-14, -2.4D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.579819 1 C px 74 -1.579819 2 C px - 291 0.814845 5 Br px 441 -0.814845 7 Br px - 288 -0.744721 5 Br px 438 0.744721 7 Br px - 218 0.676742 4 Br pz 518 -0.676742 8 Br pz - 142 0.564480 3 Br py 367 -0.564480 6 Br py - - Vector 198 Occ=0.000000D+00 E= 9.333584D-01 Symmetry=eu - MO Center= -3.1D-13, 6.5D-13, 1.7D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.681765 3 Br s 350 -0.681765 6 Br s - 143 0.610023 3 Br pz 368 0.610023 6 Br pz - 140 -0.602960 3 Br pz 365 -0.602960 6 Br pz - 217 0.463432 4 Br py 517 0.463432 8 Br py - 291 -0.457481 5 Br px 441 -0.457481 7 Br px - - Vector 199 Occ=0.000000D+00 E= 9.333584D-01 Symmetry=eu - MO Center= -2.1D-13, -1.2D-13, 2.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 0.597273 4 Br s 500 -0.597273 8 Br s - 275 -0.583579 5 Br s 425 0.583579 7 Br s - 218 0.534422 4 Br pz 518 0.534422 8 Br pz - 215 -0.528235 4 Br pz 515 -0.528235 8 Br pz - 293 -0.522169 5 Br pz 443 -0.522169 7 Br pz - - Vector 200 Occ=0.000000D+00 E= 9.454563D-01 Symmetry=a2u - MO Center= 2.3D-13, -2.5D-13, 1.5D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.564274 1 C pz 73 18.564274 2 C pz - 7 -16.034463 1 C s 64 16.034463 2 C s - 6 -5.887805 1 C s 63 5.887805 2 C s - 32 -5.500746 1 C d 0 89 5.500746 2 C d 0 - 216 2.394322 4 Br px 292 -2.394322 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.528235D-01 Symmetry=eg - MO Center= -4.8D-13, -4.1D-13, -8.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.461700 1 C px 71 -6.461700 2 C px - 17 -4.832391 1 C px 74 4.832391 2 C px - 15 -1.671438 1 C py 72 1.671438 2 C py - 33 1.655003 1 C d 1 90 1.655003 2 C d 1 - 30 1.594056 1 C d -2 87 1.594056 2 C d -2 - - Vector 202 Occ=0.000000D+00 E= 9.528235D-01 Symmetry=eg - MO Center= -1.3D-13, -1.5D-13, 5.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.461700 1 C py 72 -6.461700 2 C py - 18 -4.832391 1 C py 75 4.832391 2 C py - 14 1.671438 1 C px 71 -1.671438 2 C px - 31 -1.655003 1 C d -1 88 -1.655003 2 C d -1 - 34 1.594056 1 C d 2 91 1.594056 2 C d 2 - - Vector 203 Occ=0.000000D+00 E= 9.545644D-01 Symmetry=a1g - MO Center= 5.1D-13, -1.9D-13, 4.9D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.771804 1 C s 64 2.771804 2 C s - 16 1.623233 1 C pz 73 -1.623233 2 C pz - 6 1.511072 1 C s 63 1.511072 2 C s - 125 -1.210763 3 Br s 200 -1.210763 4 Br s - 275 -1.210763 5 Br s 350 -1.210763 6 Br s - - Vector 204 Occ=0.000000D+00 E= 1.004746D+00 Symmetry=eg - MO Center= -6.8D-13, 2.3D-13, -3.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.229892 1 C px 74 -1.229892 2 C px - 18 0.777660 1 C py 75 -0.777660 2 C py - 14 -0.734200 1 C px 71 0.734200 2 C px - 141 -0.660557 3 Br px 366 0.660557 6 Br px - 291 -0.649268 5 Br px 441 0.649268 7 Br px - - Vector 205 Occ=0.000000D+00 E= 1.004746D+00 Symmetry=eg - MO Center= -6.5D-14, -1.4D-13, 2.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.229892 1 C py 75 -1.229892 2 C py - 17 -0.777660 1 C px 74 0.777660 2 C px - 15 -0.734200 1 C py 72 0.734200 2 C py - 217 -0.735869 4 Br py 517 0.735869 8 Br py - 214 0.557797 4 Br py 514 -0.557797 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.024782D+00 Symmetry=a1u - MO Center= -5.2D-13, -5.5D-15, -1.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.499100 4 Br py 291 0.499100 5 Br px - 441 0.499100 7 Br px 517 0.499100 8 Br py - 214 -0.423281 4 Br py 288 -0.423281 5 Br px - 438 -0.423281 7 Br px 514 -0.423281 8 Br py - 141 -0.365367 3 Br px 142 -0.365367 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.041452D+00 Symmetry=a2g - MO Center= -1.5D-13, -7.0D-14, 9.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.633095 4 Br py 291 0.633095 5 Br px - 441 -0.633095 7 Br px 517 -0.633095 8 Br py - 214 -0.551327 4 Br py 288 -0.551327 5 Br px - 438 0.551327 7 Br px 514 0.551327 8 Br py - 141 -0.463458 3 Br px 142 -0.463458 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.046592D+00 Symmetry=eu - MO Center= 4.4D-13, 1.0D-13, 2.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.485535 1 C py 72 1.485535 2 C py - 14 1.403808 1 C px 71 1.403808 2 C px - 292 1.379560 5 Br py 442 1.379560 7 Br py - 216 1.338665 4 Br px 516 1.338665 8 Br px - 275 1.301565 5 Br s 425 -1.301565 7 Br s - - Vector 209 Occ=0.000000D+00 E= 1.046592D+00 Symmetry=eu - MO Center= -3.5D-13, 4.6D-13, 1.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.485535 1 C px 71 1.485535 2 C px - 125 1.478769 3 Br s 350 -1.478769 6 Br s - 15 -1.403808 1 C py 72 -1.403808 2 C py - 142 -1.130378 3 Br py 367 -1.130378 6 Br py - 141 1.122109 3 Br px 366 1.122109 6 Br px - - Vector 210 Occ=0.000000D+00 E= 1.067629D+00 Symmetry=eg - MO Center= -1.5D-14, -6.3D-13, -2.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.611996 1 C px 71 -2.611996 2 C px - 200 -1.678023 4 Br s 216 1.684230 4 Br px - 500 -1.678023 8 Br s 516 -1.684230 8 Br px - 15 1.406865 1 C py 72 -1.406865 2 C py - 275 1.182741 5 Br s 425 1.182741 7 Br s - - Vector 211 Occ=0.000000D+00 E= 1.067629D+00 Symmetry=eg - MO Center= -4.2D-13, -2.6D-12, -1.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.611996 1 C py 72 -2.611996 2 C py - 125 -1.651662 3 Br s 350 -1.651662 6 Br s - 14 -1.406865 1 C px 71 1.406865 2 C px - 292 1.296177 5 Br py 442 -1.296177 7 Br py - 142 1.254318 3 Br py 275 1.254758 5 Br s - - Vector 212 Occ=0.000000D+00 E= 1.073229D+00 Symmetry=a1u - MO Center= 4.4D-13, 1.3D-13, -8.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.387491 4 Br py 291 -0.387491 5 Br px - 441 -0.387491 7 Br px 517 -0.387491 8 Br py - 214 0.364450 4 Br py 288 0.364450 5 Br px - 438 0.364450 7 Br px 514 0.364450 8 Br py - 141 0.283663 3 Br px 142 0.283663 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.078464D+00 Symmetry=eu - MO Center= -4.6D-12, 8.4D-13, -4.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.639390 1 C px 71 2.639390 2 C px - 125 2.308334 3 Br s 350 -2.308334 6 Br s - 200 -1.923845 4 Br s 500 1.923845 8 Br s - 216 1.232358 4 Br px 516 1.232358 8 Br px - 15 -1.171958 1 C py 72 -1.171958 2 C py - - Vector 214 Occ=0.000000D+00 E= 1.078464D+00 Symmetry=eu - MO Center= 7.8D-13, 6.3D-13, -4.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.639390 1 C py 72 2.639390 2 C py - 275 2.443449 5 Br s 425 -2.443449 7 Br s - 292 1.599388 5 Br py 442 1.599388 7 Br py - 200 -1.554702 4 Br s 500 1.554702 8 Br s - 14 1.171958 1 C px 71 1.171958 2 C px - - Vector 215 Occ=0.000000D+00 E= 1.084213D+00 Symmetry=a1g - MO Center= 3.0D-12, -1.1D-12, -1.1D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.854932 1 C s 64 2.854932 2 C s - 19 -1.730638 1 C pz 76 1.730638 2 C pz - 143 1.371382 3 Br pz 218 1.371382 4 Br pz - 293 1.371382 5 Br pz 368 -1.371382 6 Br pz - 443 -1.371382 7 Br pz 518 -1.371382 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.101441D+00 Symmetry=a2g - MO Center= 2.3D-13, 2.0D-13, 1.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.381843 3 Br f 2 404 -0.381843 6 Br f 2 - 250 0.330686 4 Br f -2 325 -0.330686 5 Br f -2 - 475 0.330686 7 Br f -2 550 -0.330686 8 Br f -2 - 251 -0.192205 4 Br f -1 328 0.192205 5 Br f 1 - 478 -0.192205 7 Br f 1 551 0.192205 8 Br f -1 - - Vector 217 Occ=0.000000D+00 E= 1.108157D+00 Symmetry=eg - MO Center= 9.1D-13, 1.3D-12, 4.3D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.716252 1 C px 71 -3.716252 2 C px - 200 -2.406512 4 Br s 500 -2.406512 8 Br s - 216 2.098325 4 Br px 516 -2.098325 8 Br px - 125 1.608805 3 Br s 350 1.608805 6 Br s - 218 1.530602 4 Br pz 518 -1.530602 8 Br pz - - Vector 218 Occ=0.000000D+00 E= 1.108157D+00 Symmetry=eg - MO Center= -1.0D-13, 5.7D-13, 9.0D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.716252 1 C py 72 -3.716252 2 C py - 275 2.318244 5 Br s 425 2.318244 7 Br s - 292 2.034174 5 Br py 442 -2.034174 7 Br py - 125 -1.849956 3 Br s 350 -1.849956 6 Br s - 293 -1.474462 5 Br pz 443 1.474462 7 Br pz - - Vector 219 Occ=0.000000D+00 E= 1.135353D+00 Symmetry=eu - MO Center= 1.2D-13, 1.0D-13, -1.2D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -3.960778 5 Br s 425 3.960778 7 Br s - 200 3.925487 4 Br s 500 -3.925487 8 Br s - 15 -2.070272 1 C py 72 -2.070272 2 C py - 14 -2.038426 1 C px 71 -2.038426 2 C px - 292 -2.030744 5 Br py 442 -2.030744 7 Br py - - Vector 220 Occ=0.000000D+00 E= 1.135353D+00 Symmetry=eu - MO Center= -1.3D-13, 4.8D-14, -3.3D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.553137 3 Br s 350 -4.553137 6 Br s - 200 -2.307131 4 Br s 500 2.307131 8 Br s - 275 -2.246006 5 Br s 425 2.246006 7 Br s - 14 2.070272 1 C px 71 2.070272 2 C px - 15 -2.038426 1 C py 72 -2.038426 2 C py - - Vector 221 Occ=0.000000D+00 E= 1.136557D+00 Symmetry=a2u - MO Center= -5.3D-14, -1.3D-15, -2.2D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.428289 1 C pz 73 8.428289 2 C pz - 7 -3.209338 1 C s 64 3.209338 2 C s - 32 -2.772352 1 C d 0 89 2.772352 2 C d 0 - 6 -2.737626 1 C s 63 2.737626 2 C s - 125 -1.195058 3 Br s 143 1.200830 3 Br pz - - Vector 222 Occ=0.000000D+00 E= 1.162446D+00 Symmetry=a2g - MO Center= -2.1D-12, -4.7D-13, -1.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.435974 4 Br py 291 0.435974 5 Br px - 441 -0.435974 7 Br px 517 -0.435974 8 Br py - 214 -0.367924 4 Br py 288 -0.367924 5 Br px - 438 0.367924 7 Br px 514 0.367924 8 Br py - 141 -0.319155 3 Br px 142 -0.319155 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.170366D+00 Symmetry=eg - MO Center= 2.1D-14, 3.5D-14, 3.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.241029 1 C px 74 -3.241029 2 C px - 200 -2.171055 4 Br s 500 -2.171055 8 Br s - 125 2.010069 3 Br s 350 2.010069 6 Br s - 291 -0.997819 5 Br px 441 0.997819 7 Br px - 142 -0.983053 3 Br py 367 0.983053 6 Br py - - Vector 224 Occ=0.000000D+00 E= 1.170366D+00 Symmetry=eg - MO Center= -1.3D-13, -1.2D-14, -6.9D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.241029 1 C py 75 -3.241029 2 C py - 275 2.413973 5 Br s 425 2.413973 7 Br s - 125 -1.346405 3 Br s 350 -1.346405 6 Br s - 200 -1.067568 4 Br s 500 -1.067568 8 Br s - 141 -0.999419 3 Br px 366 0.999419 6 Br px - - Vector 225 Occ=0.000000D+00 E= 1.173098D+00 Symmetry=eu - MO Center= -3.6D-12, -5.8D-12, 9.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.928163 1 C px 71 2.928163 2 C px - 216 2.168065 4 Br px 516 2.168065 8 Br px - 15 1.758560 1 C py 72 1.758560 2 C py - 292 1.628819 5 Br py 442 1.628819 7 Br py - 34 1.418830 1 C d 2 91 -1.418830 2 C d 2 - - Vector 226 Occ=0.000000D+00 E= 1.173098D+00 Symmetry=eu - MO Center= 1.6D-12, -8.2D-13, 5.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.928163 1 C py 72 2.928163 2 C py - 14 -1.758560 1 C px 71 -1.758560 2 C px - 141 -1.608266 3 Br px 366 -1.608266 6 Br px - 142 1.589775 3 Br py 367 1.589775 6 Br py - 292 1.554176 5 Br py 442 1.554176 7 Br py - - Vector 227 Occ=0.000000D+00 E= 1.199220D+00 Symmetry=eg - MO Center= -1.6D-12, 2.8D-12, -5.9D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.336215 1 C px 71 -3.336215 2 C px - 125 2.959824 3 Br s 350 2.959824 6 Br s - 200 -2.554699 4 Br s 500 -2.554699 8 Br s - 216 2.025473 4 Br px 516 -2.025473 8 Br px - 17 1.926567 1 C px 74 -1.926567 2 C px - - Vector 228 Occ=0.000000D+00 E= 1.199220D+00 Symmetry=eg - MO Center= -3.9D-13, 2.1D-12, -2.8D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.336215 1 C py 72 -3.336215 2 C py - 275 3.183811 5 Br s 425 3.183811 7 Br s - 292 2.509866 5 Br py 442 -2.509866 7 Br py - 200 -1.942754 4 Br s 500 -1.942754 8 Br s - 18 1.926567 1 C py 75 -1.926567 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.203242D+00 Symmetry=eu - MO Center= 1.7D-12, 7.5D-13, 2.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.071633 1 C px 71 3.071633 2 C px - 15 2.972211 1 C py 72 2.972211 2 C py - 200 -2.897768 4 Br s 500 2.897768 8 Br s - 275 2.843243 5 Br s 425 -2.843243 7 Br s - 216 2.164544 4 Br px 516 2.164544 8 Br px - - Vector 230 Occ=0.000000D+00 E= 1.203242D+00 Symmetry=eu - MO Center= -2.7D-12, 4.0D-12, 6.8D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.314574 3 Br s 350 -3.314574 6 Br s - 15 -3.071633 1 C py 72 -3.071633 2 C py - 14 2.972211 1 C px 71 2.972211 2 C px - 142 -1.870735 3 Br py 367 -1.870735 6 Br py - 141 1.859141 3 Br px 366 1.859141 6 Br px - - Vector 231 Occ=0.000000D+00 E= 1.226419D+00 Symmetry=a1g - MO Center= 4.0D-12, -2.7D-12, -2.6D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.995398 1 C s 64 10.995398 2 C s - 125 -4.472668 3 Br s 200 -4.472668 4 Br s - 275 -4.472668 5 Br s 350 -4.472668 6 Br s - 425 -4.472668 7 Br s 500 -4.472668 8 Br s - 216 3.401739 4 Br px 292 -3.401739 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.245311D+00 Symmetry=a2u - MO Center= 1.6D-12, 3.2D-13, -1.2D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.639090 1 C pz 73 7.639090 2 C pz - 32 -2.515440 1 C d 0 89 2.515440 2 C d 0 - 6 -2.281503 1 C s 63 2.281503 2 C s - 19 -1.745173 1 C pz 76 -1.745173 2 C pz - 216 1.534958 4 Br px 292 -1.534958 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.249016D+00 Symmetry=a2g - MO Center= -5.4D-12, 2.3D-12, -8.0D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.949577 4 Br py 291 0.949577 5 Br px - 441 -0.949577 7 Br px 517 -0.949577 8 Br py - 214 -0.774607 4 Br py 288 -0.774607 5 Br px - 438 0.774607 7 Br px 514 0.774607 8 Br py - 141 -0.695139 3 Br px 142 -0.695139 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.252279D+00 Symmetry=a1u - MO Center= -9.6D-13, 6.0D-12, 8.1D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.841289 4 Br py 291 0.841289 5 Br px - 441 0.841289 7 Br px 517 0.841289 8 Br py - 214 -0.695553 4 Br py 288 -0.695553 5 Br px - 438 -0.695553 7 Br px 514 -0.695553 8 Br py - 141 -0.615866 3 Br px 142 -0.615866 3 Br py - - Vector 235 Occ=0.000000D+00 E= 1.254188D+00 Symmetry=eu - MO Center= -2.3D-12, -2.2D-11, -8.0D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.399202 1 C px 71 7.399202 2 C px - 125 5.341785 3 Br s 350 -5.341785 6 Br s - 15 -4.960368 1 C py 72 -4.960368 2 C py - 30 3.592543 1 C d -2 87 -3.592543 2 C d -2 - 200 -3.583735 4 Br s 500 3.583735 8 Br s - - Vector 236 Occ=0.000000D+00 E= 1.254188D+00 Symmetry=eu - MO Center= 4.6D-12, -3.3D-12, -7.2D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.399202 1 C py 72 7.399202 2 C py - 275 5.153151 5 Br s 425 -5.153151 7 Br s - 14 4.960368 1 C px 71 4.960368 2 C px - 292 4.572611 5 Br py 442 4.572611 7 Br py - 200 -4.099092 4 Br s 500 4.099092 8 Br s - - Vector 237 Occ=0.000000D+00 E= 1.261696D+00 Symmetry=eg - MO Center= -4.0D-12, 1.7D-11, 8.0D-11, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.307170 1 C px 71 -5.307170 2 C px - 125 4.334515 3 Br s 350 4.334515 6 Br s - 200 -3.842962 4 Br s 500 -3.842962 8 Br s - 216 2.469162 4 Br px 516 -2.469162 8 Br px - 142 -2.352027 3 Br py 367 2.352027 6 Br py - - Vector 238 Occ=0.000000D+00 E= 1.261696D+00 Symmetry=eg - MO Center= 7.8D-12, -8.9D-13, -4.3D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.307170 1 C py 72 -5.307170 2 C py - 275 4.721269 5 Br s 425 4.721269 7 Br s - 292 3.195128 5 Br py 442 -3.195128 7 Br py - 200 -2.786332 4 Br s 500 -2.786332 8 Br s - 14 2.031274 1 C px 71 -2.031274 2 C px - - Vector 239 Occ=0.000000D+00 E= 1.283474D+00 Symmetry=a1g - MO Center= -1.5D-12, 5.7D-13, 8.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.312925 1 C s 63 1.312925 2 C s - 7 -0.707724 1 C s 64 -0.707724 2 C s - 13 0.438647 1 C pz 70 -0.438647 2 C pz - 216 0.376080 4 Br px 292 -0.376080 5 Br py - 442 0.376080 7 Br py 516 -0.376080 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.316085D+00 Symmetry=eg - MO Center= 3.7D-13, 2.3D-13, -1.6D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.550628 4 Br s 500 3.550628 8 Br s - 275 -3.167149 5 Br s 425 -3.167149 7 Br s - 216 -2.754555 4 Br px 516 2.754555 8 Br px - 292 -2.494371 5 Br py 442 2.494371 7 Br py - 17 -2.475906 1 C px 74 2.475906 2 C px - - Vector 241 Occ=0.000000D+00 E= 1.316085D+00 Symmetry=eg - MO Center= -5.7D-14, 1.6D-13, -5.4D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.878511 3 Br s 350 3.878511 6 Br s - 18 -2.475906 1 C py 75 2.475906 2 C py - 15 -2.360142 1 C py 72 2.360142 2 C py - 275 -2.271358 5 Br s 425 -2.271358 7 Br s - 141 2.192108 3 Br px 366 -2.192108 6 Br px - - Vector 242 Occ=0.000000D+00 E= 1.329140D+00 Symmetry=a2u - MO Center= -2.4D-13, -1.2D-13, 6.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.012864 1 C s 64 -5.012864 2 C s - 6 -1.041051 1 C s 63 1.041051 2 C s - 16 -0.686488 1 C pz 73 -0.686488 2 C pz - 19 -0.451568 1 C pz 76 -0.451568 2 C pz - 125 -0.423253 3 Br s 200 -0.423253 4 Br s - - Vector 243 Occ=0.000000D+00 E= 1.368294D+00 Symmetry=eu - MO Center= 3.9D-13, -5.2D-14, 2.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.865898 3 Br s 350 -1.865898 6 Br s - 200 -1.448014 4 Br s 500 1.448014 8 Br s - 143 -1.334561 3 Br pz 368 -1.334561 6 Br pz - 17 1.218887 1 C px 74 1.218887 2 C px - 218 1.035675 4 Br pz 518 1.035675 8 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.368294D+00 Symmetry=eu - MO Center= 1.6D-13, 6.4D-14, -8.8D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.913288 5 Br s 425 -1.913288 7 Br s - 293 -1.368456 5 Br pz 443 -1.368456 7 Br pz - 200 -1.318542 4 Br s 500 1.318542 8 Br s - 18 1.218887 1 C py 75 1.218887 2 C py - 218 0.943071 4 Br pz 518 0.943071 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.394962D+00 Symmetry=a1g - MO Center= 3.2D-13, -8.3D-13, -4.8D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.443990 1 C s 64 6.443990 2 C s - 6 3.107738 1 C s 63 3.107738 2 C s - 16 2.986407 1 C pz 73 -2.986407 2 C pz - 125 -2.809496 3 Br s 200 -2.809496 4 Br s - 275 -2.809496 5 Br s 350 -2.809496 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.428239D+00 Symmetry=eg - MO Center= 3.7D-13, 1.1D-13, 2.8D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.815850 1 C px 71 -4.815850 2 C px - 17 -3.697153 1 C px 74 3.697153 2 C px - 33 2.581218 1 C d 1 90 2.581218 2 C d 1 - 15 1.866789 1 C py 72 -1.866789 2 C py - 18 -1.433143 1 C py 75 1.433143 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.428239D+00 Symmetry=eg - MO Center= 5.1D-13, -9.9D-13, -1.2D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.815850 1 C py 72 -4.815850 2 C py - 18 -3.697153 1 C py 75 3.697153 2 C py - 31 -2.581218 1 C d -1 88 -2.581218 2 C d -1 - 14 -1.866789 1 C px 71 1.866789 2 C px - 17 1.433143 1 C px 74 -1.433143 2 C px - - Vector 248 Occ=0.000000D+00 E= 1.434000D+00 Symmetry=a2u - MO Center= 1.0D-13, 7.5D-13, 3.4D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.349003 1 C s 64 -25.349003 2 C s - 16 -5.130597 1 C pz 73 -5.130597 2 C pz - 125 -4.279320 3 Br s 200 -4.279320 4 Br s - 275 -4.279320 5 Br s 350 4.279320 6 Br s - 425 4.279320 7 Br s 500 4.279320 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.435629D+00 Symmetry=eu - MO Center= -5.6D-13, -4.7D-14, -5.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.250198 1 C d -2 87 -1.250198 2 C d -2 - 18 0.756713 1 C py 75 0.756713 2 C py - 125 -0.683075 3 Br s 350 0.683075 6 Br s - 217 -0.649871 4 Br py 517 -0.649871 8 Br py - 237 0.633688 4 Br d -2 537 -0.633688 8 Br d -2 - - Vector 250 Occ=0.000000D+00 E= 1.435629D+00 Symmetry=eu - MO Center= -1.6D-14, -1.7D-15, -2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.250198 1 C d 2 91 -1.250198 2 C d 2 - 166 0.783758 3 Br d 2 391 -0.783758 6 Br d 2 - 17 -0.756713 1 C px 74 -0.756713 2 C px - 200 0.651200 4 Br s 500 -0.651200 8 Br s - 18 -0.531723 1 C py 75 -0.531723 2 C py - - Vector 251 Occ=0.000000D+00 E= 1.457206D+00 Symmetry=a2u - MO Center= 3.1D-14, -8.7D-14, 1.7D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.958662 1 C s 64 -2.958662 2 C s - 16 -2.912593 1 C pz 73 -2.912593 2 C pz - 32 2.307351 1 C d 0 89 -2.307351 2 C d 0 - 19 -2.133533 1 C pz 76 -2.133533 2 C pz - 6 1.862705 1 C s 63 -1.862705 2 C s - - Vector 252 Occ=0.000000D+00 E= 1.464942D+00 Symmetry=a1u - MO Center= -6.5D-13, 2.9D-13, -1.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.572451 4 Br d -1 310 -0.572451 5 Br d 1 - 460 0.572451 7 Br d 1 533 -0.572451 8 Br d -1 - 158 -0.419063 3 Br d -1 160 0.419063 3 Br d 1 - 383 0.419063 6 Br d -1 385 -0.419063 6 Br d 1 - 238 -0.409348 4 Br d -1 315 0.409348 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.492207D+00 Symmetry=a1g - MO Center= -5.7D-13, -7.9D-13, 2.5D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.393622 1 C s 64 2.393622 2 C s - 19 -1.927356 1 C pz 76 1.927356 2 C pz - 16 1.552799 1 C pz 73 -1.552799 2 C pz - 125 -0.799958 3 Br s 200 -0.799958 4 Br s - 275 -0.799958 5 Br s 350 -0.799958 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.514522D+00 Symmetry=eu - MO Center= 1.5D-12, 3.1D-13, -4.1D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 13.546318 4 Br s 500 -13.546318 8 Br s - 14 -9.228657 1 C px 71 -9.228657 2 C px - 216 -8.243280 4 Br px 516 -8.243280 8 Br px - 275 -7.628022 5 Br s 425 7.628022 7 Br s - 125 -5.918296 3 Br s 350 5.918296 6 Br s - - Vector 255 Occ=0.000000D+00 E= 1.514522D+00 Symmetry=eu - MO Center= -3.6D-13, 5.3D-13, 1.1D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 12.225011 3 Br s 350 -12.225011 6 Br s - 275 -11.237901 5 Br s 425 11.237901 7 Br s - 15 -9.228657 1 C py 72 -9.228657 2 C py - 292 -6.807839 5 Br py 442 -6.807839 7 Br py - 18 -5.545716 1 C py 75 -5.545716 2 C py - - Vector 256 Occ=0.000000D+00 E= 1.535018D+00 Symmetry=eu - MO Center= 4.0D-12, 4.0D-12, -3.7D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.671428 4 Br s 500 -3.671428 8 Br s - 275 -2.516473 5 Br s 425 2.516473 7 Br s - 216 -2.295594 4 Br px 516 -2.295594 8 Br px - 14 -2.279532 1 C px 71 -2.279532 2 C px - 292 -1.567479 5 Br py 442 -1.567479 7 Br py - - Vector 257 Occ=0.000000D+00 E= 1.535018D+00 Symmetry=eu - MO Center= -2.8D-13, 1.2D-12, -1.0D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.572587 3 Br s 350 -3.572587 6 Br s - 275 -2.786513 5 Br s 425 2.786513 7 Br s - 15 -2.279532 1 C py 72 -2.279532 2 C py - 292 -1.750560 5 Br py 442 -1.750560 7 Br py - 142 -1.645116 3 Br py 367 -1.645116 6 Br py - - Vector 258 Occ=0.000000D+00 E= 1.537510D+00 Symmetry=a1g - MO Center= -6.4D-12, -5.2D-12, -5.1D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.637939 1 C s 63 1.637939 2 C s - 7 -1.059430 1 C s 64 -1.059430 2 C s - 159 -0.588039 3 Br d 0 234 -0.588039 4 Br d 0 - 309 -0.588039 5 Br d 0 384 -0.588039 6 Br d 0 - 459 -0.588039 7 Br d 0 534 -0.588039 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.558462D+00 Symmetry=eg - MO Center= 1.4D-12, -4.7D-13, 1.7D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.673915 1 C px 74 -4.673915 2 C px - 200 -3.983431 4 Br s 500 -3.983431 8 Br s - 33 -3.376153 1 C d 1 90 -3.376153 2 C d 1 - 275 2.469546 5 Br s 425 2.469546 7 Br s - 216 2.165773 4 Br px 516 -2.165773 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.558462D+00 Symmetry=eg - MO Center= -5.2D-13, -1.3D-12, 1.7D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.673915 1 C py 75 -4.673915 2 C py - 125 -3.725628 3 Br s 350 -3.725628 6 Br s - 31 3.376153 1 C d -1 88 3.376153 2 C d -1 - 275 3.173876 5 Br s 425 3.173876 7 Br s - 17 -1.972989 1 C px 74 1.972989 2 C px - - Vector 261 Occ=0.000000D+00 E= 1.572112D+00 Symmetry=eu - MO Center= 4.4D-16, -1.1D-13, 3.0D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.261173 5 Br s 425 -2.261173 7 Br s - 200 -2.020350 4 Br s 500 2.020350 8 Br s - 15 1.483525 1 C py 72 1.483525 2 C py - 292 1.302535 5 Br py 442 1.302535 7 Br py - 14 1.220127 1 C px 71 1.220127 2 C px - - Vector 262 Occ=0.000000D+00 E= 1.572112D+00 Symmetry=eu - MO Center= 6.2D-14, 7.7D-15, 5.2D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.471938 3 Br s 350 -2.471938 6 Br s - 14 1.483525 1 C px 71 1.483525 2 C px - 200 -1.444528 4 Br s 500 1.444528 8 Br s - 15 -1.220127 1 C py 72 -1.220127 2 C py - 124 -1.220855 3 Br s 349 1.220855 6 Br s - - Vector 263 Occ=0.000000D+00 E= 1.582724D+00 Symmetry=a2u - MO Center= 1.8D-13, -2.8D-13, 3.2D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.837007 1 C s 64 -17.837007 2 C s - 6 4.784505 1 C s 63 -4.784505 2 C s - 16 -4.157881 1 C pz 73 -4.157881 2 C pz - 125 -3.189345 3 Br s 200 -3.189345 4 Br s - 275 -3.189345 5 Br s 350 3.189345 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.586442D+00 Symmetry=eg - MO Center= 8.7D-13, 2.7D-13, 1.1D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.412493 4 Br s 500 1.412493 8 Br s - 14 -1.147477 1 C px 71 1.147477 2 C px - 33 1.120331 1 C d 1 90 1.120331 2 C d 1 - 275 -0.985361 5 Br s 425 -0.985361 7 Br s - 216 -0.940948 4 Br px 516 0.940948 8 Br px - - Vector 265 Occ=0.000000D+00 E= 1.586442D+00 Symmetry=eg - MO Center= -1.8D-13, 1.0D-12, -6.9D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.384402 3 Br s 350 1.384402 6 Br s - 15 -1.147477 1 C py 72 1.147477 2 C py - 31 -1.120331 1 C d -1 88 -1.120331 2 C d -1 - 275 -1.062108 5 Br s 425 -1.062108 7 Br s - 18 -0.842852 1 C py 75 0.842852 2 C py - - Vector 266 Occ=0.000000D+00 E= 1.631477D+00 Symmetry=eg - MO Center= -2.5D-13, 3.8D-13, 4.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.924652 4 Br s 500 5.924652 8 Br s - 14 -5.136746 1 C px 71 5.136746 2 C px - 216 -3.695753 4 Br px 516 3.695753 8 Br px - 125 -3.647566 3 Br s 350 -3.647566 6 Br s - 17 -3.047888 1 C px 74 3.047888 2 C px - - Vector 267 Occ=0.000000D+00 E= 1.631477D+00 Symmetry=eg - MO Center= 3.8D-13, 1.8D-13, 7.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.526523 5 Br s 425 5.526523 7 Br s - 15 5.136746 1 C py 72 -5.136746 2 C py - 125 -4.735275 3 Br s 350 -4.735275 6 Br s - 292 3.376844 5 Br py 442 -3.376844 7 Br py - 18 3.047888 1 C py 75 -3.047888 2 C py - - Vector 268 Occ=0.000000D+00 E= 1.639945D+00 Symmetry=a1g - MO Center= 2.1D-12, -4.3D-13, 1.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.062191 1 C s 64 9.062191 2 C s - 125 -3.425581 3 Br s 200 -3.425581 4 Br s - 275 -3.425581 5 Br s 350 -3.425581 6 Br s - 425 -3.425581 7 Br s 500 -3.425581 8 Br s - 19 2.683351 1 C pz 76 -2.683351 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.715479D+00 Symmetry=eg - MO Center= 4.9D-13, 8.9D-14, 3.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -6.710817 4 Br s 500 -6.710817 8 Br s - 14 6.325796 1 C px 71 -6.325796 2 C px - 17 5.373195 1 C px 74 -5.373195 2 C px - 275 4.972701 5 Br s 425 4.972701 7 Br s - 15 3.733744 1 C py 72 -3.733744 2 C py - - Vector 270 Occ=0.000000D+00 E= 1.715479D+00 Symmetry=eg - MO Center= -3.7D-13, -3.8D-14, 3.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -6.745482 3 Br s 350 -6.745482 6 Br s - 15 6.325796 1 C py 72 -6.325796 2 C py - 18 5.373195 1 C py 75 -5.373195 2 C py - 275 4.877993 5 Br s 425 4.877993 7 Br s - 14 -3.733744 1 C px 71 3.733744 2 C px - - Vector 271 Occ=0.000000D+00 E= 1.736557D+00 Symmetry=a2g - MO Center= -3.7D-13, -1.9D-13, 1.2D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.570556 4 Br d -1 310 -0.570556 5 Br d 1 - 460 -0.570556 7 Br d 1 533 0.570556 8 Br d -1 - 238 -0.554918 4 Br d -1 315 0.554918 5 Br d 1 - 465 0.554918 7 Br d 1 538 -0.554918 8 Br d -1 - 158 -0.417676 3 Br d -1 160 0.417676 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.745872D+00 Symmetry=a2u - MO Center= 7.8D-14, -3.1D-13, -2.1D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.357473 1 C pz 73 13.357473 2 C pz - 7 -11.822775 1 C s 64 11.822775 2 C s - 19 5.667265 1 C pz 76 5.667265 2 C pz - 125 -3.916106 3 Br s 200 -3.916106 4 Br s - 275 -3.916106 5 Br s 350 3.916106 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.773305D+00 Symmetry=eu - MO Center= -5.2D-12, -2.5D-12, -8.8D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.610216 5 Br s 425 -2.610216 7 Br s - 15 2.546895 1 C py 72 2.546895 2 C py - 200 -2.423538 4 Br s 500 2.423538 8 Br s - 14 2.239450 1 C px 71 2.239450 2 C px - 292 1.771634 5 Br py 442 1.771634 7 Br py - - Vector 274 Occ=0.000000D+00 E= 1.773305D+00 Symmetry=eu - MO Center= 3.0D-13, -1.4D-13, 9.8D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.906239 3 Br s 350 -2.906239 6 Br s - 14 2.546895 1 C px 71 2.546895 2 C px - 15 -2.239450 1 C py 72 -2.239450 2 C py - 200 -1.614788 4 Br s 500 1.614788 8 Br s - 142 -1.419437 3 Br py 367 -1.419437 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.787775D+00 Symmetry=a1g - MO Center= 1.3D-12, 7.5D-13, -8.7D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.269158 1 C s 64 4.269158 2 C s - 125 -1.842412 3 Br s 200 -1.842412 4 Br s - 275 -1.842412 5 Br s 350 -1.842412 6 Br s - 425 -1.842412 7 Br s 500 -1.842412 8 Br s - 16 -1.733706 1 C pz 73 1.733706 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.823239D+00 Symmetry=eg - MO Center= 4.0D-12, 8.4D-13, 1.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.531041 4 Br s 500 -5.531041 8 Br s - 14 5.359585 1 C px 71 -5.359585 2 C px - 125 4.831036 3 Br s 350 4.831036 6 Br s - 216 3.896361 4 Br px 516 -3.896361 8 Br px - 141 2.650586 3 Br px 366 -2.650586 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.823239D+00 Symmetry=eg - MO Center= -1.8D-14, 1.1D-12, -2.9D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.982548 5 Br s 425 5.982548 7 Br s - 15 5.359585 1 C py 72 -5.359585 2 C py - 292 4.178378 5 Br py 442 -4.178378 7 Br py - 125 -3.597496 3 Br s 350 -3.597496 6 Br s - 200 -2.385052 4 Br s 500 -2.385052 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.856253D+00 Symmetry=a1g - MO Center= -4.4D-13, 1.7D-13, -7.9D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.020098 1 C s 63 3.020098 2 C s - 32 -2.600520 1 C d 0 89 -2.600520 2 C d 0 - 7 1.110467 1 C s 64 1.110467 2 C s - 125 -1.000528 3 Br s 200 -1.000528 4 Br s - 275 -1.000528 5 Br s 350 -1.000528 6 Br s - - Vector 279 Occ=0.000000D+00 E= 1.856367D+00 Symmetry=eg - MO Center= -3.8D-12, 8.2D-13, -7.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.874470 1 C d 1 90 1.874470 2 C d 1 - 125 -1.275066 3 Br s 350 -1.275066 6 Br s - 14 1.137548 1 C px 71 -1.137548 2 C px - 200 1.104577 4 Br s 500 1.104577 8 Br s - 216 -1.010659 4 Br px 516 1.010659 8 Br px - - Vector 280 Occ=0.000000D+00 E= 1.856367D+00 Symmetry=eg - MO Center= 9.7D-14, 7.3D-15, 9.5D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.874470 1 C d -1 88 1.874470 2 C d -1 - 275 1.373887 5 Br s 425 1.373887 7 Br s - 292 1.149641 5 Br py 442 -1.149641 7 Br py - 15 -1.137548 1 C py 72 1.137548 2 C py - 34 0.838187 1 C d 2 91 0.838187 2 C d 2 - - Vector 281 Occ=0.000000D+00 E= 1.866308D+00 Symmetry=eu - MO Center= 3.9D-12, -1.5D-12, 5.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.278624 1 C py 75 2.278624 2 C py - 275 1.712138 5 Br s 425 -1.712138 7 Br s - 274 -1.510456 5 Br s 424 1.510456 7 Br s - 34 -1.280982 1 C d 2 91 1.280982 2 C d 2 - 30 1.221752 1 C d -2 87 -1.221752 2 C d -2 - - Vector 282 Occ=0.000000D+00 E= 1.866308D+00 Symmetry=eu - MO Center= -2.0D-13, -1.9D-12, -1.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.278624 1 C px 74 2.278624 2 C px - 200 -1.690560 4 Br s 500 1.690560 8 Br s - 199 1.491420 4 Br s 499 -1.491420 8 Br s - 30 -1.280982 1 C d -2 87 1.280982 2 C d -2 - 125 1.274950 3 Br s 350 -1.274950 6 Br s - - Vector 283 Occ=0.000000D+00 E= 1.877772D+00 Symmetry=a1u - MO Center= 5.1D-13, 9.7D-13, -1.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.677543 3 Br d 2 391 0.677543 6 Br d 2 - 161 0.623729 3 Br d 2 386 -0.623729 6 Br d 2 - 237 -0.586769 4 Br d -2 312 0.586769 5 Br d -2 - 462 -0.586769 7 Br d -2 537 0.586769 8 Br d -2 - 232 0.540165 4 Br d -2 307 -0.540165 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.886605D+00 Symmetry=a2u - MO Center= -1.4D-12, 3.0D-13, 8.5D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.779037 1 C pz 73 10.779037 2 C pz - 7 -6.638805 1 C s 64 6.638805 2 C s - 32 -3.888621 1 C d 0 89 3.888621 2 C d 0 - 125 -2.826063 3 Br s 200 -2.826063 4 Br s - 275 -2.826063 5 Br s 350 2.826063 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.903628D+00 Symmetry=eu - MO Center= 1.8D-12, 1.4D-12, 1.9D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.772751 1 C px 71 2.772751 2 C px - 216 2.529167 4 Br px 516 2.529167 8 Br px - 15 2.279580 1 C py 72 2.279580 2 C py - 292 2.207955 5 Br py 442 2.207955 7 Br py - 34 2.036889 1 C d 2 91 -2.036889 2 C d 2 - - Vector 286 Occ=0.000000D+00 E= 1.903628D+00 Symmetry=eu - MO Center= 4.0D-13, -1.9D-13, 5.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.772751 1 C py 72 2.772751 2 C py - 14 -2.279580 1 C px 71 -2.279580 2 C px - 142 2.168013 3 Br py 367 2.168013 6 Br py - 30 -2.036889 1 C d -2 87 2.036889 2 C d -2 - 141 -2.039673 3 Br px 366 -2.039673 6 Br px - - Vector 287 Occ=0.000000D+00 E= 1.921008D+00 Symmetry=a2g - MO Center= 1.1D-12, 5.0D-13, 1.9D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.818818 3 Br d 2 391 0.818818 6 Br d 2 - 237 0.709117 4 Br d -2 312 -0.709117 5 Br d -2 - 462 -0.709117 7 Br d -2 537 0.709117 8 Br d -2 - 161 -0.630361 3 Br d 2 386 -0.630361 6 Br d 2 - 232 -0.545909 4 Br d -2 307 0.545909 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.997820D+00 Symmetry=eu - MO Center= 1.8D-14, 2.4D-14, 2.6D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.026451 3 Br s 349 -3.026451 6 Br s - 123 -2.065385 3 Br s 348 2.065385 6 Br s - 199 -1.992698 4 Br s 499 1.992698 8 Br s - 30 1.831325 1 C d -2 87 -1.831325 2 C d -2 - 14 1.678147 1 C px 71 1.678147 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.997820D+00 Symmetry=eu - MO Center= -1.5D-14, 5.3D-14, 1.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.897807 5 Br s 424 -2.897807 7 Br s - 199 -2.344160 4 Br s 499 2.344160 8 Br s - 273 -1.977592 5 Br s 423 1.977592 7 Br s - 34 1.831325 1 C d 2 91 -1.831325 2 C d 2 - 15 1.678147 1 C py 72 1.678147 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.066271D+00 Symmetry=a2u - MO Center= 6.1D-14, -1.0D-13, 2.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.279791 3 Br s 199 1.279791 4 Br s - 274 1.279791 5 Br s 349 -1.279791 6 Br s - 424 -1.279791 7 Br s 499 -1.279791 8 Br s - 6 1.181116 1 C s 63 -1.181116 2 C s - 7 -1.063537 1 C s 64 1.063537 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.089094D+00 Symmetry=eg - MO Center= -5.6D-14, 1.5D-14, -3.2D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.031362 1 C px 71 -4.031362 2 C px - 124 2.072654 3 Br s 349 2.072654 6 Br s - 216 1.918682 4 Br px 516 -1.918682 8 Br px - 199 -1.879049 4 Br s 499 -1.879049 8 Br s - 123 -1.841687 3 Br s 348 -1.841687 6 Br s - - Vector 292 Occ=0.000000D+00 E= 2.089094D+00 Symmetry=eg - MO Center= 6.0D-15, 5.9D-13, -1.4D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.031362 1 C py 72 -4.031362 2 C py - 292 2.369864 5 Br py 442 -2.369864 7 Br py - 274 2.281517 5 Br s 424 2.281517 7 Br s - 273 -2.027275 5 Br s 423 -2.027275 7 Br s - 275 1.882764 5 Br s 425 1.882764 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.099483D+00 Symmetry=a1u - MO Center= 3.5D-13, -5.4D-14, -3.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.606154 1 C f -3 48 0.606154 1 C f 3 - 99 0.606154 2 C f -3 105 0.606154 2 C f 3 - 166 0.573784 3 Br d 2 391 -0.573784 6 Br d 2 - 237 0.496912 4 Br d -2 312 -0.496912 5 Br d -2 - 462 0.496912 7 Br d -2 537 -0.496912 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.126557D+00 Symmetry=a1g - MO Center= -1.5D-13, 1.7D-13, -2.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.164142 1 C s 64 7.164142 2 C s - 6 -4.096702 1 C s 63 -4.096702 2 C s - 124 -2.362912 3 Br s 199 -2.362912 4 Br s - 274 -2.362912 5 Br s 349 -2.362912 6 Br s - 424 -2.362912 7 Br s 499 -2.362912 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.168271D+00 Symmetry=eu - MO Center= -7.4D-13, 1.4D-12, -3.4D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.791995 1 C d 2 91 -2.791995 2 C d 2 - 31 -1.211889 1 C d -1 88 1.211889 2 C d -1 - 142 1.000636 3 Br py 217 0.998022 4 Br py - 367 1.000636 6 Br py 517 0.998022 8 Br py - 166 0.945619 3 Br d 2 391 -0.945619 6 Br d 2 - - Vector 296 Occ=0.000000D+00 E= 2.168271D+00 Symmetry=eu - MO Center= 3.8D-13, -4.1D-13, -1.3D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.791995 1 C d -2 87 -2.791995 2 C d -2 - 291 1.225309 5 Br px 441 1.225309 7 Br px - 33 1.211889 1 C d 1 90 -1.211889 2 C d 1 - 125 0.854132 3 Br s 350 -0.854132 6 Br s - 217 -0.842106 4 Br py 517 -0.842106 8 Br py - - Vector 297 Occ=0.000000D+00 E= 2.180193D+00 Symmetry=eg - MO Center= 3.0D-13, -1.5D-12, 2.7D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.938990 1 C py 72 -6.938990 2 C py - 31 -4.037162 1 C d -1 88 -4.037162 2 C d -1 - 14 3.731767 1 C px 71 -3.731767 2 C px - 18 -2.491656 1 C py 75 2.491656 2 C py - 33 2.171173 1 C d 1 90 2.171173 2 C d 1 - - Vector 298 Occ=0.000000D+00 E= 2.180193D+00 Symmetry=eg - MO Center= 6.6D-13, 6.4D-13, 8.9D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.938990 1 C px 71 -6.938990 2 C px - 33 4.037162 1 C d 1 90 4.037162 2 C d 1 - 15 -3.731767 1 C py 72 3.731767 2 C py - 17 -2.491656 1 C px 74 2.491656 2 C px - 31 2.171173 1 C d -1 88 2.171173 2 C d -1 - - Vector 299 Occ=0.000000D+00 E= 2.201317D+00 Symmetry=a2u - MO Center= -1.2D-13, -6.5D-14, 3.1D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 12.102254 1 C s 64 -12.102254 2 C s - 16 -6.636479 1 C pz 73 -6.636479 2 C pz - 6 5.721031 1 C s 63 -5.721031 2 C s - 32 4.035090 1 C d 0 89 -4.035090 2 C d 0 - 19 -2.008008 1 C pz 76 -2.008008 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.235507D+00 Symmetry=a2g - MO Center= 7.7D-13, 4.3D-13, 4.4D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.606356 1 C f -3 48 0.606356 1 C f 3 - 99 -0.606356 2 C f -3 105 -0.606356 2 C f 3 - 217 -0.391611 4 Br py 291 -0.391611 5 Br px - 441 0.391611 7 Br px 517 0.391611 8 Br py - 166 0.384583 3 Br d 2 391 0.384583 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.246638D+00 Symmetry=eu - MO Center= -3.2D-13, 2.4D-14, -1.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.183925 1 C d 2 91 -2.183925 2 C d 2 - 31 -0.934478 1 C d -1 88 0.934478 2 C d -1 - 15 -0.837341 1 C py 72 -0.837341 2 C py - 141 0.793991 3 Br px 366 0.793991 6 Br px - 275 -0.757466 5 Br s 425 0.757466 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.246638D+00 Symmetry=eu - MO Center= -5.4D-13, -8.4D-13, -1.1D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.183925 1 C d -2 87 -2.183925 2 C d -2 - 291 0.981473 5 Br px 441 0.981473 7 Br px - 33 0.934478 1 C d 1 90 -0.934478 2 C d 1 - 217 -0.850839 4 Br py 517 -0.850839 8 Br py - 14 -0.837341 1 C px 71 -0.837341 2 C px - - Vector 303 Occ=0.000000D+00 E= 2.291300D+00 Symmetry=a2u - MO Center= 4.6D-13, -7.5D-13, -7.3D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.687899 1 C pz 73 16.687899 2 C pz - 7 -11.051418 1 C s 64 11.051418 2 C s - 6 -6.979039 1 C s 63 6.979039 2 C s - 32 -4.009647 1 C d 0 89 4.009647 2 C d 0 - 124 -2.219340 3 Br s 199 -2.219340 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.307655D+00 Symmetry=eg - MO Center= 2.4D-14, 2.7D-14, 2.6D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -2.019734 1 C d 1 90 -2.019734 2 C d 1 - 17 1.922155 1 C px 74 -1.922155 2 C px - 34 -1.862588 1 C d 2 91 -1.862588 2 C d 2 - 200 -1.586820 4 Br s 500 -1.586820 8 Br s - 14 -1.259264 1 C px 71 1.259264 2 C px - - Vector 305 Occ=0.000000D+00 E= 2.307655D+00 Symmetry=eg - MO Center= -1.2D-13, 1.8D-13, 4.4D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.019734 1 C d -1 88 2.019734 2 C d -1 - 18 1.922155 1 C py 75 -1.922155 2 C py - 30 1.862588 1 C d -2 87 1.862588 2 C d -2 - 125 -1.596819 3 Br s 350 -1.596819 6 Br s - 15 -1.259264 1 C py 72 1.259264 2 C py - - Vector 306 Occ=0.000000D+00 E= 2.336441D+00 Symmetry=a1g - MO Center= -7.8D-13, 4.1D-13, -1.6D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.844329 1 C s 63 3.844329 2 C s - 7 2.923920 1 C s 64 2.923920 2 C s - 16 2.878307 1 C pz 73 -2.878307 2 C pz - 216 1.732561 4 Br px 292 -1.732561 5 Br py - 442 1.732561 7 Br py 516 -1.732561 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.350052D+00 Symmetry=a2u - MO Center= 2.6D-14, -2.2D-13, 1.9D-12, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.715289 1 C s 63 -8.715289 2 C s - 16 -8.129437 1 C pz 73 -8.129437 2 C pz - 32 3.284803 1 C d 0 89 -3.284803 2 C d 0 - 5 -2.750425 1 C s 62 2.750425 2 C s - 7 -1.959515 1 C s 64 1.959515 2 C s - - Vector 308 Occ=0.000000D+00 E= 2.376933D+00 Symmetry=eg - MO Center= -4.4D-14, -6.0D-14, 1.6D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.020063 1 C d 1 90 3.020063 2 C d 1 - 14 -2.370771 1 C px 71 2.370771 2 C px - 124 -2.255876 3 Br s 349 -2.255876 6 Br s - 17 -2.022297 1 C px 74 2.022297 2 C px - 142 1.998426 3 Br py 367 -1.998426 6 Br py - - Vector 309 Occ=0.000000D+00 E= 2.376933D+00 Symmetry=eg - MO Center= -2.3D-13, 7.4D-14, 1.6D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.020063 1 C d -1 88 3.020063 2 C d -1 - 292 2.546159 5 Br py 442 -2.546159 7 Br py - 15 2.370771 1 C py 72 -2.370771 2 C py - 274 2.310283 5 Br s 424 2.310283 7 Br s - 275 2.034763 5 Br s 425 2.034763 7 Br s - - Vector 310 Occ=0.000000D+00 E= 2.462265D+00 Symmetry=eu - MO Center= 1.1D-13, -6.9D-15, -7.3D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.831492 1 C px 71 2.831492 2 C px - 30 2.559504 1 C d -2 87 -2.559504 2 C d -2 - 125 2.073069 3 Br s 350 -2.073069 6 Br s - 124 1.961889 3 Br s 349 -1.961889 6 Br s - 15 -1.742106 1 C py 72 -1.742106 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.462265D+00 Symmetry=eu - MO Center= 7.3D-14, 1.0D-13, -5.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.831492 1 C py 72 2.831492 2 C py - 34 2.559504 1 C d 2 91 -2.559504 2 C d 2 - 275 2.042222 5 Br s 425 -2.042222 7 Br s - 274 1.932696 5 Br s 424 -1.932696 7 Br s - 292 1.800038 5 Br py 442 1.800038 7 Br py - - Vector 312 Occ=0.000000D+00 E= 2.504689D+00 Symmetry=eg - MO Center= 2.2D-14, -2.1D-15, -4.5D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.661560 1 C px 71 -3.661560 2 C px - 216 2.481259 4 Br px 516 -2.481259 8 Br px - 200 -2.241174 4 Br s 500 -2.241174 8 Br s - 199 -2.220590 4 Br s 499 -2.220590 8 Br s - 198 1.812307 4 Br s 498 1.812307 8 Br s - - Vector 313 Occ=0.000000D+00 E= 2.504689D+00 Symmetry=eg - MO Center= 1.2D-15, -1.0D-14, 2.0D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.661560 1 C py 72 -3.661560 2 C py - 292 2.423833 5 Br py 442 -2.423833 7 Br py - 275 2.189327 5 Br s 425 2.189327 7 Br s - 274 2.169219 5 Br s 424 2.169219 7 Br s - 273 -1.770381 5 Br s 423 -1.770381 7 Br s - - Vector 314 Occ=0.000000D+00 E= 2.518399D+00 Symmetry=a1g - MO Center= 7.0D-15, 2.3D-14, -1.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.200135 1 C s 63 4.200135 2 C s - 16 3.228807 1 C pz 73 -3.228807 2 C pz - 32 -3.068409 1 C d 0 89 -3.068409 2 C d 0 - 13 -2.018922 1 C pz 70 2.018922 2 C pz - 19 1.339459 1 C pz 76 -1.339459 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.561105D+00 Symmetry=a1u - MO Center= -1.3D-13, -4.8D-15, -1.0D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.232574 3 Br g 2 412 -0.232574 6 Br g 2 - 258 0.201415 4 Br g -2 333 -0.201415 5 Br g -2 - 483 0.201415 7 Br g -2 558 -0.201415 8 Br g -2 - 167 0.198343 3 Br f -3 173 0.198343 3 Br f 3 - 242 0.198343 4 Br f -3 248 0.198343 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.561942D+00 Symmetry=a1g - MO Center= -8.5D-14, 9.2D-14, -2.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.946580 1 C s 63 6.946580 2 C s - 16 2.952771 1 C pz 73 -2.952771 2 C pz - 5 -2.701578 1 C s 62 -2.701578 2 C s - 7 2.150951 1 C s 64 2.150951 2 C s - 32 -1.993885 1 C d 0 89 -1.993885 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.566901D+00 Symmetry=eu - MO Center= -1.1D-12, -8.0D-13, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.669102 1 C px 71 5.669102 2 C px - 125 4.039088 3 Br s 350 -4.039088 6 Br s - 15 -3.819474 1 C py 72 -3.819474 2 C py - 142 -3.179249 3 Br py 367 -3.179249 6 Br py - 124 3.158816 3 Br s 349 -3.158816 6 Br s - - Vector 318 Occ=0.000000D+00 E= 2.566901D+00 Symmetry=eu - MO Center= 1.8D-13, 5.3D-14, -3.9D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.669102 1 C py 72 5.669102 2 C py - 292 4.143040 5 Br py 442 4.143040 7 Br py - 275 3.891627 5 Br s 425 -3.891627 7 Br s - 14 3.819474 1 C px 71 3.819474 2 C px - 216 3.350067 4 Br px 516 3.350067 8 Br px - - Vector 319 Occ=0.000000D+00 E= 2.587475D+00 Symmetry=eu - MO Center= -4.9D-13, 9.6D-15, -1.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.329028 3 Br s 350 -1.329028 6 Br s - 14 1.214621 1 C px 71 1.214621 2 C px - 142 -0.906962 3 Br py 367 -0.906962 6 Br py - 200 -0.887356 4 Br s 500 0.887356 8 Br s - 141 0.881240 3 Br px 366 0.881240 6 Br px - - Vector 320 Occ=0.000000D+00 E= 2.587475D+00 Symmetry=eu - MO Center= -3.0D-13, -2.8D-13, 2.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.279630 5 Br s 425 -1.279630 7 Br s - 15 1.214621 1 C py 72 1.214621 2 C py - 292 1.184049 5 Br py 442 1.184049 7 Br py - 200 -1.022314 4 Br s 500 1.022314 8 Br s - 216 0.955731 4 Br px 516 0.955731 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.607067D+00 Symmetry=a2g - MO Center= -2.3D-13, -4.6D-14, 4.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.260583 3 Br g 2 412 0.260583 6 Br g 2 - 258 0.225671 4 Br g -2 333 -0.225671 5 Br g -2 - 483 -0.225671 7 Br g -2 558 0.225671 8 Br g -2 - 181 0.193514 3 Br g -4 406 0.193514 6 Br g -4 - 167 0.168274 3 Br f -3 173 0.168274 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.622152D+00 Symmetry=eg - MO Center= -5.5D-14, 1.8D-13, 3.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.585709 1 C py 72 -2.585709 2 C py - 124 -1.853414 3 Br s 349 -1.853414 6 Br s - 14 -1.625526 1 C px 71 1.625526 2 C px - 123 1.587495 3 Br s 348 1.587495 6 Br s - 125 -1.548764 3 Br s 141 -1.553417 3 Br px - - Vector 323 Occ=0.000000D+00 E= 2.622152D+00 Symmetry=eg - MO Center= 5.3D-13, 6.4D-13, 1.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.585709 1 C px 71 -2.585709 2 C px - 216 2.067430 4 Br px 516 -2.067430 8 Br px - 199 -1.816397 4 Br s 499 -1.816397 8 Br s - 15 1.625526 1 C py 72 -1.625526 2 C py - 292 1.597119 5 Br py 442 -1.597119 7 Br py - - Vector 324 Occ=0.000000D+00 E= 2.628710D+00 Symmetry=a1u - MO Center= -5.1D-13, -1.9D-13, -5.6D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.260922 4 Br g -1 336 -0.260922 5 Br g 1 - 486 0.260922 7 Br g 1 559 -0.260922 8 Br g -1 - 172 0.235269 3 Br f 2 397 0.235269 6 Br f 2 - 243 0.203749 4 Br f -2 318 -0.203749 5 Br f -2 - 468 -0.203749 7 Br f -2 543 0.203749 8 Br f -2 - - Vector 325 Occ=0.000000D+00 E= 2.632594D+00 Symmetry=a1g - MO Center= 6.2D-13, -4.5D-13, -4.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.391226 1 C s 63 1.391226 2 C s - 5 -0.961636 1 C s 62 -0.961636 2 C s - 7 0.899978 1 C s 64 0.899978 2 C s - 16 0.567713 1 C pz 73 -0.567713 2 C pz - 216 0.513226 4 Br px 292 -0.513226 5 Br py - - Vector 326 Occ=0.000000D+00 E= 2.648165D+00 Symmetry=eu - MO Center= 1.1D-13, 4.2D-13, 1.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.523589 1 C px 71 1.523589 2 C px - 15 -1.029305 1 C py 72 -1.029305 2 C py - 124 0.995399 3 Br s 349 -0.995399 6 Br s - 123 -0.775817 3 Br s 348 0.775817 6 Br s - 141 0.752200 3 Br px 142 -0.753874 3 Br py - - Vector 327 Occ=0.000000D+00 E= 2.648165D+00 Symmetry=eu - MO Center= -5.4D-12, 6.6D-13, -5.5D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.523589 1 C py 72 1.523589 2 C py - 14 1.029305 1 C px 71 1.029305 2 C px - 292 0.990962 5 Br py 442 0.990962 7 Br py - 274 0.958404 5 Br s 424 -0.958404 7 Br s - 216 0.792325 4 Br px 516 0.792325 8 Br px - - Vector 328 Occ=0.000000D+00 E= 2.653081D+00 Symmetry=eg - MO Center= -4.8D-11, -4.1D-11, 3.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.412470 1 C d 2 91 0.412470 2 C d 2 - 199 -0.409683 4 Br s 499 -0.409683 8 Br s - 17 0.370447 1 C px 74 -0.370447 2 C px - 274 0.363619 5 Br s 424 0.363619 7 Br s - 200 -0.338441 4 Br s 216 0.338584 4 Br px - - Vector 329 Occ=0.000000D+00 E= 2.653081D+00 Symmetry=eg - MO Center= -2.9D-11, 3.7D-11, -5.0D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.446466 3 Br s 349 0.446466 6 Br s - 30 0.412470 1 C d -2 87 0.412470 2 C d -2 - 18 -0.370447 1 C py 75 0.370447 2 C py - 125 0.368828 3 Br s 350 0.368828 6 Br s - 17 0.301155 1 C px 74 -0.301155 2 C px - - Vector 330 Occ=0.000000D+00 E= 2.653655D+00 Symmetry=a2u - MO Center= 7.8D-11, 3.2D-12, 6.8D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.446321 1 C pz 73 9.446321 2 C pz - 7 -4.841094 1 C s 64 4.841094 2 C s - 32 -3.228367 1 C d 0 89 3.228367 2 C d 0 - 216 2.010535 4 Br px 292 -2.010535 5 Br py - 442 -2.010535 7 Br py 516 2.010535 8 Br px - - Vector 331 Occ=0.000000D+00 E= 2.655497D+00 Symmetry=a2g - MO Center= -3.5D-12, -9.1D-13, -3.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.228060 4 Br g -1 336 -0.228060 5 Br g 1 - 486 -0.228060 7 Br g 1 559 0.228060 8 Br g -1 - 244 -0.196071 4 Br f -1 321 0.196071 5 Br f 1 - 471 -0.196071 7 Br f 1 544 0.196071 8 Br f -1 - 184 -0.166951 3 Br g -1 186 0.166951 3 Br g 1 - - Vector 332 Occ=0.000000D+00 E= 2.656521D+00 Symmetry=eg - MO Center= -1.1D-12, -4.2D-12, 2.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.835747 1 C px 71 -0.835747 2 C px - 15 0.495367 1 C py 72 -0.495367 2 C py - 200 -0.393951 4 Br s 500 -0.393951 8 Br s - 216 0.343303 4 Br px 516 -0.343303 8 Br px - 245 0.302598 4 Br f 0 545 -0.302598 8 Br f 0 - - Vector 333 Occ=0.000000D+00 E= 2.656521D+00 Symmetry=eg - MO Center= -3.0D-12, -5.8D-13, -2.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.835747 1 C py 72 -0.835747 2 C py - 14 -0.495367 1 C px 71 0.495367 2 C px - 125 -0.396376 3 Br s 350 -0.396376 6 Br s - 170 0.304461 3 Br f 0 395 -0.304461 6 Br f 0 - 124 -0.294906 3 Br s 349 -0.294906 6 Br s - - Vector 334 Occ=0.000000D+00 E= 2.658384D+00 Symmetry=eu - MO Center= 3.1D-13, 2.3D-12, 3.6D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.166720 1 C px 71 1.166720 2 C px - 124 0.858860 3 Br s 349 -0.858860 6 Br s - 15 -0.788211 1 C py 72 -0.788211 2 C py - 30 0.754778 1 C d -2 87 -0.754778 2 C d -2 - 125 0.707334 3 Br s 350 -0.707334 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.658384D+00 Symmetry=eu - MO Center= 3.5D-12, 9.2D-13, 4.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.166720 1 C py 72 1.166720 2 C py - 292 0.901674 5 Br py 442 0.901674 7 Br py - 274 0.826940 5 Br s 424 -0.826940 7 Br s - 14 0.788211 1 C px 71 0.788211 2 C px - 34 0.754778 1 C d 2 91 -0.754778 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.660001D+00 Symmetry=a1g - MO Center= 5.5D-13, 8.9D-13, -1.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.629715 1 C d 0 89 0.629715 2 C d 0 - 7 0.403891 1 C s 64 0.403891 2 C s - 5 -0.353574 1 C s 62 -0.353574 2 C s - 185 0.314160 3 Br g 0 260 0.314160 4 Br g 0 - 335 0.314160 5 Br g 0 410 0.314160 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.667925D+00 Symmetry=eg - MO Center= -2.0D-13, -2.7D-12, 1.1D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 -0.266147 4 Br g -1 559 -0.266147 8 Br g -1 - 18 0.254283 1 C py 75 -0.254283 2 C py - 185 -0.223557 3 Br g 0 410 -0.223557 6 Br g 0 - 244 0.222172 4 Br f -1 544 -0.222172 8 Br f -1 - 336 -0.220687 5 Br g 1 486 -0.220687 7 Br g 1 - - Vector 338 Occ=0.000000D+00 E= 2.667925D+00 Symmetry=eg - MO Center= -5.5D-13, 1.4D-12, -2.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.254283 1 C px 74 -0.254283 2 C px - 260 -0.217023 4 Br g 0 560 -0.217023 8 Br g 0 - 184 -0.209913 3 Br g -1 409 -0.209913 6 Br g -1 - 187 -0.204194 3 Br g 2 412 -0.204194 6 Br g 2 - 337 -0.199450 5 Br g 2 487 -0.199450 7 Br g 2 - - Vector 339 Occ=0.000000D+00 E= 2.675068D+00 Symmetry=a1u - MO Center= 2.1D-12, 4.8D-13, -2.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.205216 3 Br g 2 412 -0.205216 6 Br g 2 - 244 -0.202040 4 Br f -1 321 0.202040 5 Br f 1 - 471 0.202040 7 Br f 1 544 -0.202040 8 Br f -1 - 258 0.177722 4 Br g -2 333 -0.177722 5 Br g -2 - 483 0.177722 7 Br g -2 558 -0.177722 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685272D+00 Symmetry=a2g - MO Center= -8.2D-14, 7.5D-13, 3.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.282192 4 Br g -1 336 -0.282192 5 Br g 1 - 486 -0.282192 7 Br g 1 559 0.282192 8 Br g -1 - 184 -0.206579 3 Br g -1 186 0.206579 3 Br g 1 - 409 -0.206579 6 Br g -1 411 0.206579 6 Br g 1 - 187 -0.197248 3 Br g 2 412 -0.197248 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.689819D+00 Symmetry=a2u - MO Center= 1.0D-12, 2.9D-13, 1.0D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.402445 1 C s 64 -3.402445 2 C s - 6 -1.556975 1 C s 63 1.556975 2 C s - 16 -1.151794 1 C pz 73 -1.151794 2 C pz - 5 0.690504 1 C s 62 -0.690504 2 C s - 170 0.342471 3 Br f 0 245 0.342471 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.692081D+00 Symmetry=eu - MO Center= 1.3D-12, -3.4D-13, 1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.888829 5 Br s 425 -2.888829 7 Br s - 15 2.331338 1 C py 72 2.331338 2 C py - 200 -2.307911 4 Br s 500 2.307911 8 Br s - 292 2.041083 5 Br py 442 2.041083 7 Br py - 216 1.654143 4 Br px 516 1.654143 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.692081D+00 Symmetry=eu - MO Center= -8.7D-14, 2.3D-12, 1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.000339 3 Br s 350 -3.000339 6 Br s - 14 2.331338 1 C px 71 2.331338 2 C px - 200 -2.003260 4 Br s 500 2.003260 8 Br s - 15 -1.575002 1 C py 72 -1.575002 2 C py - 142 -1.568000 3 Br py 367 -1.568000 6 Br py - - Vector 344 Occ=0.000000D+00 E= 2.706158D+00 Symmetry=eu - MO Center= -3.7D-13, -4.8D-15, -6.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.955027 1 C px 71 0.955027 2 C px - 125 0.935916 3 Br s 350 -0.935916 6 Br s - 33 -0.688653 1 C d 1 90 0.688653 2 C d 1 - 15 -0.645145 1 C py 72 -0.645145 2 C py - 200 -0.624921 4 Br s 500 0.624921 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.706158D+00 Symmetry=eu - MO Center= -1.5D-13, -6.6D-13, -7.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.955027 1 C py 72 0.955027 2 C py - 275 0.901150 5 Br s 425 -0.901150 7 Br s - 292 0.726910 5 Br py 442 0.726910 7 Br py - 200 -0.719905 4 Br s 500 0.719905 8 Br s - 31 0.688653 1 C d -1 88 -0.688653 2 C d -1 - - Vector 346 Occ=0.000000D+00 E= 2.706447D+00 Symmetry=a2u - MO Center= 2.5D-13, 2.2D-13, 5.4D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.571514 1 C pz 73 3.571514 2 C pz - 124 -1.282990 3 Br s 199 -1.282990 4 Br s - 274 -1.282990 5 Br s 349 1.282990 6 Br s - 424 1.282990 7 Br s 499 1.282990 8 Br s - 32 -1.185685 1 C d 0 89 1.185685 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719337D+00 Symmetry=eg - MO Center= 3.1D-12, -2.3D-11, -6.5D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.600966 1 C px 71 -1.600966 2 C px - 17 -1.555628 1 C px 74 1.555628 2 C px - 216 0.645422 4 Br px 516 -0.645422 8 Br px - 321 -0.526095 5 Br f 1 471 0.526095 7 Br f 1 - 34 0.473587 1 C d 2 91 0.473587 2 C d 2 - - Vector 348 Occ=0.000000D+00 E= 2.719337D+00 Symmetry=eg - MO Center= 1.1D-10, 1.8D-11, 9.1D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.600966 1 C py 72 -1.600966 2 C py - 18 -1.555628 1 C py 75 1.555628 2 C py - 292 0.606907 5 Br py 442 -0.606907 7 Br py - 244 0.563438 4 Br f -1 544 -0.563438 8 Br f -1 - 30 -0.473587 1 C d -2 87 -0.473587 2 C d -2 - - Vector 349 Occ=0.000000D+00 E= 2.719886D+00 Symmetry=a1u - MO Center= -1.1D-10, 4.8D-12, 5.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.410420 4 Br f -1 321 -0.410420 5 Br f 1 - 471 -0.410420 7 Br f 1 544 0.410420 8 Br f -1 - 169 -0.300448 3 Br f -1 171 0.300448 3 Br f 1 - 394 -0.300448 6 Br f -1 396 0.300448 6 Br f 1 - 251 -0.257895 4 Br f -1 328 0.257895 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.760604D+00 Symmetry=a1g - MO Center= 3.1D-09, -1.6D-09, -3.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.327022 1 C s 64 4.327022 2 C s - 16 2.156954 1 C pz 73 -2.156954 2 C pz - 6 1.951236 1 C s 63 1.951236 2 C s - 125 -1.795197 3 Br s 200 -1.795197 4 Br s - 275 -1.795197 5 Br s 350 -1.795197 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.760621D+00 Symmetry=eu - MO Center= -2.5D-09, -6.3D-10, -6.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.793663 4 Br s 500 2.793663 8 Br s - 14 2.567096 1 C px 71 2.567096 2 C px - 216 1.882777 4 Br px 516 1.882777 8 Br px - 34 1.525202 1 C d 2 91 -1.525202 2 C d 2 - 125 1.425909 3 Br s 350 -1.425909 6 Br s - - Vector 352 Occ=0.000000D+00 E= 2.760621D+00 Symmetry=eu - MO Center= -5.7D-10, 2.3D-09, 8.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.567096 1 C py 72 2.567096 2 C py - 275 2.436171 5 Br s 425 -2.436171 7 Br s - 125 -2.402596 3 Br s 350 2.402596 6 Br s - 292 1.665344 5 Br py 442 1.665344 7 Br py - 30 -1.525202 1 C d -2 87 1.525202 2 C d -2 - - Vector 353 Occ=0.000000D+00 E= 2.769567D+00 Symmetry=eu - MO Center= -2.2D-12, -1.2D-12, -8.9D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 0.374088 5 Br f 0 470 0.374088 7 Br f 0 - 243 -0.336227 4 Br f -2 543 -0.336227 8 Br f -2 - 275 -0.326227 5 Br s 322 -0.325567 5 Br f 2 - 425 0.326227 7 Br s 472 -0.325567 7 Br f 2 - 245 -0.298863 4 Br f 0 545 -0.298863 8 Br f 0 - - Vector 354 Occ=0.000000D+00 E= 2.769567D+00 Symmetry=eu - MO Center= -3.4D-12, 4.0D-13, -2.0D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.447060 3 Br f -2 393 0.447060 6 Br f -2 - 170 -0.388528 3 Br f 0 395 -0.388528 6 Br f 0 - 247 0.367776 4 Br f 2 547 0.367776 8 Br f 2 - 125 0.338820 3 Br s 350 -0.338820 6 Br s - 143 -0.301242 3 Br pz 368 -0.301242 6 Br pz - - Vector 355 Occ=0.000000D+00 E= 2.772234D+00 Symmetry=eg - MO Center= 2.5D-12, 1.4D-12, 1.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.130458 5 Br s 425 1.130458 7 Br s - 18 1.033330 1 C py 75 -1.033330 2 C py - 274 -0.759064 5 Br s 424 -0.759064 7 Br s - 15 0.702395 1 C py 72 -0.702395 2 C py - 200 -0.605974 4 Br s 500 -0.605974 8 Br s - - Vector 356 Occ=0.000000D+00 E= 2.772234D+00 Symmetry=eg - MO Center= 1.8D-12, -4.9D-13, 3.5D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.033330 1 C px 74 -1.033330 2 C px - 125 1.002529 3 Br s 350 1.002529 6 Br s - 200 -0.955481 4 Br s 500 -0.955481 8 Br s - 14 0.702395 1 C px 71 -0.702395 2 C px - 124 -0.673164 3 Br s 349 -0.673164 6 Br s - - Vector 357 Occ=0.000000D+00 E= 2.783152D+00 Symmetry=eg - MO Center= -2.9D-12, 8.2D-13, 7.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.683821 4 Br s 500 -2.683821 8 Br s - 17 2.657393 1 C px 74 -2.657393 2 C px - 33 -2.636346 1 C d 1 90 -2.636346 2 C d 1 - 125 2.501921 3 Br s 350 2.501921 6 Br s - 216 1.751652 4 Br px 516 -1.751652 8 Br px - - Vector 358 Occ=0.000000D+00 E= 2.783152D+00 Symmetry=eg - MO Center= 1.3D-13, 2.5D-14, 6.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.993989 5 Br s 425 2.993989 7 Br s - 18 2.657393 1 C py 75 -2.657393 2 C py - 31 2.636346 1 C d -1 88 2.636346 2 C d -1 - 292 2.061438 5 Br py 442 -2.061438 7 Br py - 125 -1.654524 3 Br s 350 -1.654524 6 Br s - - Vector 359 Occ=0.000000D+00 E= 2.785936D+00 Symmetry=a2u - MO Center= 1.3D-12, 1.7D-12, 3.3D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.998057 1 C pz 73 1.998057 2 C pz - 7 1.826964 1 C s 64 -1.826964 2 C s - 125 -1.465019 3 Br s 200 -1.465019 4 Br s - 275 -1.465019 5 Br s 350 1.465019 6 Br s - 425 1.465019 7 Br s 500 1.465019 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.801873D+00 Symmetry=eg - MO Center= -2.0D-13, -1.1D-13, -1.0D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.602669 1 C px 71 -1.602669 2 C px - 199 -1.069190 4 Br s 499 -1.069190 8 Br s - 216 0.988351 4 Br px 516 -0.988351 8 Br px - 198 0.821969 4 Br s 498 0.821969 8 Br s - 33 -0.771312 1 C d 1 90 -0.771312 2 C d 1 - - Vector 361 Occ=0.000000D+00 E= 2.801873D+00 Symmetry=eg - MO Center= 2.1D-12, -4.4D-13, -2.4D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.602669 1 C py 72 -1.602669 2 C py - 124 -0.955555 3 Br s 349 -0.955555 6 Br s - 274 0.896337 5 Br s 424 0.896337 7 Br s - 292 0.815904 5 Br py 442 -0.815904 7 Br py - 31 0.771312 1 C d -1 88 0.771312 2 C d -1 - - Vector 362 Occ=0.000000D+00 E= 2.819271D+00 Symmetry=a1g - MO Center= 7.8D-13, -3.4D-14, 7.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.632009 1 C s 64 3.632009 2 C s - 125 -1.453611 3 Br s 200 -1.453611 4 Br s - 275 -1.453611 5 Br s 350 -1.453611 6 Br s - 425 -1.453611 7 Br s 500 -1.453611 8 Br s - 16 1.307927 1 C pz 73 -1.307927 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.835942D+00 Symmetry=eu - MO Center= 6.5D-14, 2.0D-13, 3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.820006 1 C py 72 1.820006 2 C py - 34 -1.572505 1 C d 2 91 1.572505 2 C d 2 - 275 1.381424 5 Br s 425 -1.381424 7 Br s - 14 1.229661 1 C px 71 1.229661 2 C px - 200 -1.103685 4 Br s 500 1.103685 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.835942D+00 Symmetry=eu - MO Center= 2.9D-13, -4.1D-13, 5.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.820006 1 C px 71 1.820006 2 C px - 30 -1.572505 1 C d -2 87 1.572505 2 C d -2 - 125 1.434778 3 Br s 350 -1.434778 6 Br s - 15 -1.229661 1 C py 72 -1.229661 2 C py - 291 -1.035473 5 Br px 441 -1.035473 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.847019D+00 Symmetry=a1u - MO Center= -6.2D-12, -7.0D-12, -3.8D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.440457 3 Br f 2 397 0.440457 6 Br f 2 - 243 0.381447 4 Br f -2 318 -0.381447 5 Br f -2 - 468 -0.381447 7 Br f -2 543 0.381447 8 Br f -2 - 179 -0.292457 3 Br f 2 404 -0.292457 6 Br f 2 - 250 -0.253275 4 Br f -2 325 0.253275 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.849764D+00 Symmetry=eg - MO Center= 6.1D-13, 5.8D-12, -4.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.442702 1 C px 71 -3.442702 2 C px - 33 2.040950 1 C d 1 90 2.040950 2 C d 1 - 30 1.307427 1 C d -2 87 1.307427 2 C d -2 - 218 1.000608 4 Br pz 518 -1.000608 8 Br pz - 34 0.923775 1 C d 2 91 0.923775 2 C d 2 - - Vector 367 Occ=0.000000D+00 E= 2.849764D+00 Symmetry=eg - MO Center= 1.6D-12, -9.4D-15, 5.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.442702 1 C py 72 -3.442702 2 C py - 31 -2.040950 1 C d -1 88 -2.040950 2 C d -1 - 34 1.307427 1 C d 2 91 1.307427 2 C d 2 - 293 -1.097264 5 Br pz 443 1.097264 7 Br pz - 275 0.984531 5 Br s 425 0.984531 7 Br s - - Vector 368 Occ=0.000000D+00 E= 2.859287D+00 Symmetry=a2g - MO Center= -2.2D-13, -2.5D-14, 3.8D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.375232 3 Br f 2 397 -0.375232 6 Br f 2 - 243 0.324961 4 Br f -2 318 -0.324961 5 Br f -2 - 468 0.324961 7 Br f -2 543 -0.324961 8 Br f -2 - 244 -0.282220 4 Br f -1 321 0.282220 5 Br f 1 - 471 -0.282220 7 Br f 1 544 0.282220 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.860685D+00 Symmetry=a2u - MO Center= 2.4D-12, -1.3D-12, -6.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.418560 1 C pz 73 17.418560 2 C pz - 7 -13.599433 1 C s 64 13.599433 2 C s - 6 -4.977743 1 C s 63 4.977743 2 C s - 32 -4.660591 1 C d 0 89 4.660591 2 C d 0 - 124 -2.103268 3 Br s 199 -2.103268 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.896536D+00 Symmetry=eu - MO Center= 5.0D-13, 3.9D-13, 3.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.991593 1 C py 72 4.991593 2 C py - 275 4.806411 5 Br s 425 -4.806411 7 Br s - 292 3.948405 5 Br py 442 3.948405 7 Br py - 200 -3.838220 4 Br s 500 3.838220 8 Br s - 14 3.369617 1 C px 71 3.369617 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.896536D+00 Symmetry=eu - MO Center= 1.6D-12, 5.5D-14, 1.3D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.991593 1 C px 71 4.991593 2 C px - 125 4.990980 3 Br s 350 -4.990980 6 Br s - 15 -3.369617 1 C py 72 -3.369617 2 C py - 200 -3.333968 4 Br s 500 3.333968 8 Br s - 142 -3.028613 3 Br py 367 -3.028613 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.901515D+00 Symmetry=eu - MO Center= 3.6D-15, 3.1D-13, -1.7D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.474100 1 C d 2 91 -0.474100 2 C d 2 - 317 -0.346787 5 Br f -3 467 -0.346787 7 Br f -3 - 275 -0.324448 5 Br s 425 0.324448 7 Br s - 248 -0.311236 4 Br f 3 548 -0.311236 8 Br f 3 - 323 0.290293 5 Br f 3 473 0.290293 7 Br f 3 - - Vector 373 Occ=0.000000D+00 E= 2.901515D+00 Symmetry=eu - MO Center= 2.6D-13, -8.5D-14, -1.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.474100 1 C d -2 87 -0.474100 2 C d -2 - 173 0.347293 3 Br f 3 398 0.347293 6 Br f 3 - 125 -0.336972 3 Br s 350 0.336972 6 Br s - 167 -0.314379 3 Br f -3 392 -0.314379 6 Br f -3 - 14 -0.287309 1 C px 71 -0.287309 2 C px - - Vector 374 Occ=0.000000D+00 E= 2.914073D+00 Symmetry=eg - MO Center= -1.7D-13, 3.6D-13, 1.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.360795 1 C px 71 -1.360795 2 C px - 125 1.329539 3 Br s 350 1.329539 6 Br s - 200 -1.104176 4 Br s 500 -1.104176 8 Br s - 216 0.885461 4 Br px 516 -0.885461 8 Br px - 142 -0.817696 3 Br py 367 0.817696 6 Br py - - Vector 375 Occ=0.000000D+00 E= 2.914073D+00 Symmetry=eg - MO Center= 3.7D-14, -4.7D-13, 1.6D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.405106 5 Br s 425 1.405106 7 Br s - 15 1.360795 1 C py 72 -1.360795 2 C py - 292 1.150146 5 Br py 442 -1.150146 7 Br py - 200 -0.897724 4 Br s 500 -0.897724 8 Br s - 216 0.751231 4 Br px 516 -0.751231 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.950673D+00 Symmetry=a2g - MO Center= -3.9D-13, 1.7D-14, 2.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.355180 3 Br f 2 397 -0.355180 6 Br f 2 - 243 0.307595 4 Br f -2 318 -0.307595 5 Br f -2 - 468 0.307595 7 Br f -2 543 -0.307595 8 Br f -2 - 244 0.268454 4 Br f -1 321 -0.268454 5 Br f 1 - 471 0.268454 7 Br f 1 544 -0.268454 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.970810D+00 Symmetry=a2u - MO Center= -4.1D-13, 3.2D-13, -3.3D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.935823 1 C pz 73 4.935823 2 C pz - 7 3.709187 1 C s 64 -3.709187 2 C s - 6 -2.502311 1 C s 63 2.502311 2 C s - 32 -1.951533 1 C d 0 89 1.951533 2 C d 0 - 216 1.463408 4 Br px 292 -1.463408 5 Br py - - Vector 378 Occ=0.000000D+00 E= 2.979562D+00 Symmetry=a1g - MO Center= -3.1D-13, 2.9D-13, 3.6D-12, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.373501 1 C d 0 89 3.373501 2 C d 0 - 6 -2.189020 1 C s 63 -2.189020 2 C s - 16 -1.918577 1 C pz 73 1.918577 2 C pz - 124 0.900364 3 Br s 199 0.900364 4 Br s - 274 0.900364 5 Br s 349 0.900364 6 Br s - - Vector 379 Occ=0.000000D+00 E= 3.015819D+00 Symmetry=eu - MO Center= 1.0D-12, -2.8D-13, -4.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.161053 1 C px 71 4.161053 2 C px - 15 -3.066915 1 C py 72 -3.066915 2 C py - 125 2.938041 3 Br s 350 -2.938041 6 Br s - 142 -2.337751 3 Br py 367 -2.337751 6 Br py - 124 2.315098 3 Br s 141 2.325956 3 Br px - - Vector 380 Occ=0.000000D+00 E= 3.015819D+00 Symmetry=eu - MO Center= -2.1D-13, -1.5D-13, -3.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.161053 1 C py 72 4.161053 2 C py - 14 3.066915 1 C px 71 3.066915 2 C px - 292 3.004967 5 Br py 442 3.004967 7 Br py - 275 2.766792 5 Br s 425 -2.766792 7 Br s - 216 2.526518 4 Br px 516 2.526518 8 Br px - - Vector 381 Occ=0.000000D+00 E= 3.045380D+00 Symmetry=eg - MO Center= 1.1D-12, -1.4D-13, 3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.661438 1 C px 71 -9.661438 2 C px - 216 4.191515 4 Br px 516 -4.191515 8 Br px - 200 -4.041590 4 Br s 500 -4.041590 8 Br s - 125 3.634261 3 Br s 350 3.634261 6 Br s - 199 -3.135082 4 Br s 499 -3.135082 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.045380D+00 Symmetry=eg - MO Center= -1.7D-13, -1.4D-12, 3.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.661438 1 C py 72 -9.661438 2 C py - 292 4.621531 5 Br py 442 -4.621531 7 Br py - 275 4.431655 5 Br s 425 4.431655 7 Br s - 274 3.437657 5 Br s 424 3.437657 7 Br s - 273 -2.825378 5 Br s 423 -2.825378 7 Br s - - Vector 383 Occ=0.000000D+00 E= 3.100877D+00 Symmetry=a1u - MO Center= -3.1D-13, -1.3D-13, -3.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.301555 4 Br py 285 0.301555 5 Br px - 435 0.301555 7 Br px 511 0.301555 8 Br py - 167 0.269299 3 Br f -3 173 0.269299 3 Br f 3 - 242 0.269299 4 Br f -3 248 0.269299 4 Br f 3 - 317 0.269299 5 Br f -3 323 0.269299 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.128714D+00 Symmetry=a1g - MO Center= -3.2D-14, 7.4D-14, -7.1D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.558502 1 C pz 73 -2.558502 2 C pz - 6 2.304303 1 C s 63 2.304303 2 C s - 13 -1.455860 1 C pz 70 1.455860 2 C pz - 32 -0.620414 1 C d 0 89 -0.620414 2 C d 0 - 45 0.444640 1 C f 0 102 -0.444640 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.148057D+00 Symmetry=eu - MO Center= 6.5D-13, -1.5D-13, -1.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 12.347261 1 C px 71 12.347261 2 C px - 216 7.572695 4 Br px 516 7.572695 8 Br px - 200 -6.758579 4 Br s 500 6.758579 8 Br s - 199 -5.881510 4 Br s 499 5.881510 8 Br s - 125 4.863580 3 Br s 350 -4.863580 6 Br s - - Vector 386 Occ=0.000000D+00 E= 3.148057D+00 Symmetry=eu - MO Center= 1.8D-13, 3.0D-13, 9.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 12.347261 1 C py 72 12.347261 2 C py - 292 7.518588 5 Br py 442 7.518588 7 Br py - 275 6.710057 5 Br s 425 -6.710057 7 Br s - 274 5.839285 5 Br s 424 -5.839285 7 Br s - 125 -4.996145 3 Br s 350 4.996145 6 Br s - - Vector 387 Occ=0.000000D+00 E= 3.185506D+00 Symmetry=a2u - MO Center= 1.2D-13, -1.6D-14, -3.6D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.553744 1 C s 64 -13.553744 2 C s - 6 4.371388 1 C s 63 -4.371388 2 C s - 16 -4.116292 1 C pz 73 -4.116292 2 C pz - 5 -2.347648 1 C s 62 2.347648 2 C s - 125 -1.977762 3 Br s 200 -1.977762 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.197742D+00 Symmetry=eg - MO Center= 3.8D-13, 7.6D-13, 1.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.984974 1 C px 71 -8.984974 2 C px - 216 3.326607 4 Br px 516 -3.326607 8 Br px - 200 -3.183883 4 Br s 500 -3.183883 8 Br s - 125 2.794161 3 Br s 350 2.794161 6 Br s - 199 -2.457458 4 Br s 499 -2.457458 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.197742D+00 Symmetry=eg - MO Center= 6.6D-13, 6.4D-13, -5.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.984974 1 C py 72 -8.984974 2 C py - 292 3.633567 5 Br py 442 -3.633567 7 Br py - 275 3.451425 5 Br s 425 3.451425 7 Br s - 274 2.663959 5 Br s 424 2.663959 7 Br s - 273 -2.291427 5 Br s 423 -2.291427 7 Br s - - Vector 390 Occ=0.000000D+00 E= 3.230873D+00 Symmetry=a2g - MO Center= -3.9D-13, -2.7D-15, 3.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.308490 4 Br f -1 321 -0.308490 5 Br f 1 - 471 0.308490 7 Br f 1 544 -0.308490 8 Br f -1 - 251 -0.305332 4 Br f -1 328 0.305332 5 Br f 1 - 478 -0.305332 7 Br f 1 551 0.305332 8 Br f -1 - 166 -0.277857 3 Br d 2 391 -0.277857 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.248496D+00 Symmetry=eu - MO Center= 2.9D-13, 4.2D-13, -5.7D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.029010 1 C py 72 3.029010 2 C py - 125 -2.733089 3 Br s 350 2.733089 6 Br s - 14 -2.591839 1 C px 71 -2.591839 2 C px - 30 -2.569264 1 C d -2 87 2.569264 2 C d -2 - 142 2.143926 3 Br py 367 2.143926 6 Br py - - Vector 392 Occ=0.000000D+00 E= 3.248496D+00 Symmetry=eu - MO Center= 1.9D-13, -1.3D-13, 1.6D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.029010 1 C px 71 3.029010 2 C px - 15 2.591839 1 C py 72 2.591839 2 C py - 216 2.604246 4 Br px 516 2.604246 8 Br px - 34 2.569264 1 C d 2 91 -2.569264 2 C d 2 - 200 -2.473210 4 Br s 500 2.473210 8 Br s - - Vector 393 Occ=0.000000D+00 E= 3.266519D+00 Symmetry=eg - MO Center= -2.0D-13, 1.5D-13, 1.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.851568 1 C d 1 90 6.851568 2 C d 1 - 216 -4.607064 4 Br px 516 4.607064 8 Br px - 200 4.299913 4 Br s 500 4.299913 8 Br s - 199 2.979225 4 Br s 499 2.979225 8 Br s - 125 -2.524362 3 Br s 350 -2.524362 6 Br s - - Vector 394 Occ=0.000000D+00 E= 3.266519D+00 Symmetry=eg - MO Center= 2.4D-13, 2.6D-13, 3.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.851568 1 C d -1 88 6.851568 2 C d -1 - 292 4.187177 5 Br py 442 -4.187177 7 Br py - 275 3.939997 5 Br s 425 3.939997 7 Br s - 125 -3.507671 3 Br s 350 -3.507671 6 Br s - 141 -2.928925 3 Br px 366 2.928925 6 Br px - - Vector 395 Occ=0.000000D+00 E= 3.294423D+00 Symmetry=eu - MO Center= -1.6D-12, -1.6D-12, 1.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.981171 1 C d 2 91 -2.981171 2 C d 2 - 200 -2.104698 4 Br s 500 2.104698 8 Br s - 275 2.046802 5 Br s 425 -2.046802 7 Br s - 216 2.008632 4 Br px 516 2.008632 8 Br px - 14 1.996964 1 C px 71 1.996964 2 C px - - Vector 396 Occ=0.000000D+00 E= 3.294423D+00 Symmetry=eu - MO Center= -8.4D-13, 1.0D-12, 2.5D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.981171 1 C d -2 87 -2.981171 2 C d -2 - 125 2.396870 3 Br s 350 -2.396870 6 Br s - 15 -1.996964 1 C py 72 -1.996964 2 C py - 14 1.902767 1 C px 71 1.902767 2 C px - 124 1.819838 3 Br s 349 -1.819838 6 Br s - - Vector 397 Occ=0.000000D+00 E= 3.325062D+00 Symmetry=a2u - MO Center= 4.8D-14, 1.3D-13, 7.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.389751 1 C s 64 -13.389751 2 C s - 6 2.700542 1 C s 63 -2.700542 2 C s - 125 -2.224048 3 Br s 200 -2.224048 4 Br s - 216 2.215413 4 Br px 275 -2.224048 5 Br s - 292 -2.215413 5 Br py 350 2.224048 6 Br s - - Vector 398 Occ=0.000000D+00 E= 3.361987D+00 Symmetry=a1g - MO Center= 2.0D-12, 2.1D-13, -1.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.899238 1 C s 64 7.899238 2 C s - 6 4.438907 1 C s 63 4.438907 2 C s - 16 3.959803 1 C pz 73 -3.959803 2 C pz - 125 -2.898689 3 Br s 200 -2.898689 4 Br s - 216 2.908521 4 Br px 275 -2.898689 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.415860D+00 Symmetry=a1g - MO Center= -4.3D-13, 2.6D-14, -8.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.393159 1 C s 63 5.393159 2 C s - 32 -2.876114 1 C d 0 89 -2.876114 2 C d 0 - 125 -1.033811 3 Br s 200 -1.033811 4 Br s - 275 -1.033811 5 Br s 350 -1.033811 6 Br s - 425 -1.033811 7 Br s 500 -1.033811 8 Br s - - Vector 400 Occ=0.000000D+00 E= 3.416747D+00 Symmetry=eg - MO Center= -1.9D-12, -1.3D-12, 2.6D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.394309 3 Br s 350 1.394309 6 Br s - 14 1.160649 1 C px 71 -1.160649 2 C px - 200 -1.016513 4 Br s 500 -1.016513 8 Br s - 141 0.923026 3 Br px 142 -0.926633 3 Br py - 367 0.926633 6 Br py 216 0.919200 4 Br px - - Vector 401 Occ=0.000000D+00 E= 3.416747D+00 Symmetry=eg - MO Center= -1.1D-12, -7.3D-13, -2.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.391888 5 Br s 425 1.391888 7 Br s - 292 1.261824 5 Br py 442 -1.261824 7 Br py - 15 1.160649 1 C py 72 -1.160649 2 C py - 200 -1.023125 4 Br s 500 -1.023125 8 Br s - 216 0.928842 4 Br px 516 -0.928842 8 Br px - - Vector 402 Occ=0.000000D+00 E= 3.425586D+00 Symmetry=a1u - MO Center= 4.8D-13, 8.2D-13, -3.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.612848 1 C f -3 48 0.612848 1 C f 3 - 99 0.612848 2 C f -3 105 0.612848 2 C f 3 - 166 0.576460 3 Br d 2 391 -0.576460 6 Br d 2 - 237 0.499229 4 Br d -2 312 -0.499229 5 Br d -2 - 462 0.499229 7 Br d -2 537 -0.499229 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.472893D+00 Symmetry=eg - MO Center= -7.9D-13, -3.3D-13, -3.0D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.200562 1 C f 1 103 -1.200562 2 C f 1 - 44 -0.771842 1 C f -1 101 0.771842 2 C f -1 - 216 -0.676394 4 Br px 516 0.676394 8 Br px - 199 0.627849 4 Br s 499 0.627849 8 Br s - 14 -0.607931 1 C px 71 0.607931 2 C px - - Vector 404 Occ=0.000000D+00 E= 3.472893D+00 Symmetry=eg - MO Center= -1.1D-13, 3.7D-13, -1.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.200562 1 C f -1 101 -1.200562 2 C f -1 - 46 0.771842 1 C f 1 103 -0.771842 2 C f 1 - 124 -0.644143 3 Br s 349 -0.644143 6 Br s - 15 0.607931 1 C py 72 -0.607931 2 C py - 30 -0.553713 1 C d -2 87 -0.553713 2 C d -2 - - Vector 405 Occ=0.000000D+00 E= 3.513534D+00 Symmetry=a2u - MO Center= 1.2D-12, -1.4D-16, -5.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.710630 1 C s 63 -5.710630 2 C s - 16 5.183786 1 C pz 73 5.183786 2 C pz - 7 -3.476678 1 C s 64 3.476678 2 C s - 5 -1.756877 1 C s 62 1.756877 2 C s - 216 1.578580 4 Br px 292 -1.578580 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.552807D+00 Symmetry=eu - MO Center= 4.2D-13, 3.7D-13, 1.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.998680 1 C d 2 91 -1.998680 2 C d 2 - 30 -1.571525 1 C d -2 87 1.571525 2 C d -2 - 31 -1.507477 1 C d -1 88 1.507477 2 C d -1 - 15 -1.278587 1 C py 72 -1.278587 2 C py - 217 1.238039 4 Br py 517 1.238039 8 Br py - - Vector 407 Occ=0.000000D+00 E= 3.552807D+00 Symmetry=eu - MO Center= 7.1D-13, 6.5D-14, -1.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.998680 1 C d -2 87 -1.998680 2 C d -2 - 34 1.571525 1 C d 2 91 -1.571525 2 C d 2 - 33 1.507477 1 C d 1 90 -1.507477 2 C d 1 - 291 1.330970 5 Br px 441 1.330970 7 Br px - 14 -1.278587 1 C px 71 -1.278587 2 C px - - Vector 408 Occ=0.000000D+00 E= 3.622307D+00 Symmetry=a1g - MO Center= 1.1D-12, 1.8D-14, 4.5D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.927686 1 C s 63 9.927686 2 C s - 16 5.614058 1 C pz 73 -5.614058 2 C pz - 5 -2.871288 1 C s 62 -2.871288 2 C s - 216 2.102662 4 Br px 292 -2.102662 5 Br py - 442 2.102662 7 Br py 516 -2.102662 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.652833D+00 Symmetry=eg - MO Center= 5.0D-13, 4.0D-13, 2.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.462868 1 C d -1 88 4.462868 2 C d -1 - 18 3.249832 1 C py 75 -3.249832 2 C py - 34 -2.155210 1 C d 2 91 -2.155210 2 C d 2 - 275 1.908502 5 Br s 425 1.908502 7 Br s - 141 -1.663636 3 Br px 366 1.663636 6 Br px - - Vector 410 Occ=0.000000D+00 E= 3.652833D+00 Symmetry=eg - MO Center= 2.7D-13, -1.1D-13, -2.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.462868 1 C d 1 90 4.462868 2 C d 1 - 17 -3.249832 1 C px 74 3.249832 2 C px - 30 2.155210 1 C d -2 87 2.155210 2 C d -2 - 291 1.807619 5 Br px 441 -1.807619 7 Br px - 200 1.718165 4 Br s 500 1.718165 8 Br s - - Vector 411 Occ=0.000000D+00 E= 3.749364D+00 Symmetry=a2g - MO Center= -5.0D-14, 6.0D-14, 4.0D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.918935 1 C f -3 48 0.918935 1 C f 3 - 99 -0.918935 2 C f -3 105 -0.918935 2 C f 3 - 166 0.651615 3 Br d 2 391 0.651615 6 Br d 2 - 237 0.564315 4 Br d -2 312 -0.564315 5 Br d -2 - 462 -0.564315 7 Br d -2 537 0.564315 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.803503D+00 Symmetry=a2u - MO Center= -2.5D-13, -7.6D-14, 1.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.229298 1 C s 63 -15.229298 2 C s - 7 9.553272 1 C s 64 -9.553272 2 C s - 5 -6.040143 1 C s 62 6.040143 2 C s - 125 -3.986501 3 Br s 200 -3.986501 4 Br s - 275 -3.986501 5 Br s 350 3.986501 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.813803D+00 Symmetry=eu - MO Center= 2.9D-13, 3.9D-13, 5.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.591820 1 C d 1 90 -1.591820 2 C d 1 - 31 1.078937 1 C d -1 88 -1.078937 2 C d -1 - 43 -1.049397 1 C f -2 100 -1.049397 2 C f -2 - 143 -0.862227 3 Br pz 368 -0.862227 6 Br pz - 163 0.808489 3 Br d -1 388 -0.808489 6 Br d -1 - - Vector 414 Occ=0.000000D+00 E= 3.813803D+00 Symmetry=eu - MO Center= 7.5D-13, 2.0D-13, 1.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.591820 1 C d -1 88 -1.591820 2 C d -1 - 33 -1.078937 1 C d 1 90 1.078937 2 C d 1 - 313 1.059871 5 Br d -1 463 -1.059871 7 Br d -1 - 47 1.049397 1 C f 2 104 1.049397 2 C f 2 - 240 -0.851254 4 Br d 1 540 0.851254 8 Br d 1 - - Vector 415 Occ=0.000000D+00 E= 3.859171D+00 Symmetry=a1g - MO Center= -1.5D-13, -2.2D-13, 7.9D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.791861 1 C s 64 5.791861 2 C s - 13 3.318854 1 C pz 70 -3.318854 2 C pz - 5 -2.746323 1 C s 62 -2.746323 2 C s - 125 -2.424878 3 Br s 200 -2.424878 4 Br s - 275 -2.424878 5 Br s 350 -2.424878 6 Br s - - Vector 416 Occ=0.000000D+00 E= 3.912395D+00 Symmetry=eg - MO Center= -2.5D-15, 1.5D-14, -8.7D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.535537 1 C px 71 -2.535537 2 C px - 15 -2.495851 1 C py 72 2.495851 2 C py - 125 2.424632 3 Br s 350 2.424632 6 Br s - 285 -1.764159 5 Br px 435 1.764159 7 Br px - 211 1.750096 4 Br py 511 -1.750096 8 Br py - - Vector 417 Occ=0.000000D+00 E= 3.912395D+00 Symmetry=eg - MO Center= -4.0D-14, 3.1D-13, 1.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.535537 1 C py 72 -2.535537 2 C py - 14 2.495851 1 C px 71 -2.495851 2 C px - 275 2.109356 5 Br s 425 2.109356 7 Br s - 200 -2.090231 4 Br s 500 -2.090231 8 Br s - 292 1.870132 5 Br py 442 -1.870132 7 Br py - - Vector 418 Occ=0.000000D+00 E= 3.997498D+00 Symmetry=a1g - MO Center= -2.9D-12, 7.6D-13, 3.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -3.317255 1 C pz 73 3.317255 2 C pz - 7 3.157573 1 C s 64 3.157573 2 C s - 13 2.437071 1 C pz 70 -2.437071 2 C pz - 6 -2.211518 1 C s 63 -2.211518 2 C s - 140 -1.611140 3 Br pz 215 -1.611140 4 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.018078D+00 Symmetry=eu - MO Center= 1.6D-12, -9.0D-13, 2.6D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.664761 3 Br pz 365 -1.664761 6 Br pz - 137 1.609569 3 Br pz 362 1.609569 6 Br pz - 285 -1.336183 5 Br px 435 -1.336183 7 Br px - 288 1.322784 5 Br px 438 1.322784 7 Br px - 211 1.238009 4 Br py 511 1.238009 8 Br py - - Vector 420 Occ=0.000000D+00 E= 4.018078D+00 Symmetry=eu - MO Center= 9.9D-13, 1.2D-12, -1.0D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.534994 5 Br pz 440 -1.534994 7 Br pz - 287 1.484104 5 Br pz 437 1.484104 7 Br pz - 215 1.348456 4 Br pz 515 1.348456 8 Br pz - 212 -1.303751 4 Br pz 512 -1.303751 8 Br pz - 292 1.073580 5 Br py 442 1.073580 7 Br py - - Vector 421 Occ=0.000000D+00 E= 4.032378D+00 Symmetry=eu - MO Center= -8.9D-14, -3.0D-13, -1.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.818273 5 Br s 425 1.818273 7 Br s - 200 1.673195 4 Br s 500 -1.673195 8 Br s - 138 -1.440255 3 Br px 139 -1.434825 3 Br py - 363 -1.440255 6 Br px 364 -1.434825 6 Br py - 136 1.366117 3 Br py 361 1.366117 6 Br py - - Vector 422 Occ=0.000000D+00 E= 4.032378D+00 Symmetry=eu - MO Center= 1.5D-13, -6.4D-13, 1.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.015800 3 Br s 350 -2.015800 6 Br s - 288 1.777336 5 Br px 438 1.777336 7 Br px - 214 -1.637729 4 Br py 291 -1.644532 5 Br px - 441 -1.644532 7 Br px 514 -1.637729 8 Br py - 285 -1.616613 5 Br px 435 -1.616613 7 Br px - - Vector 423 Occ=0.000000D+00 E= 4.074512D+00 Symmetry=a1u - MO Center= 9.4D-14, 1.1D-13, 1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.649434 4 Br py 288 -1.649434 5 Br px - 438 -1.649434 7 Br px 514 -1.649434 8 Br py - 211 1.624862 4 Br py 285 1.624862 5 Br px - 435 1.624862 7 Br px 511 1.624862 8 Br py - 138 1.207470 3 Br px 139 1.207470 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.097004D+00 Symmetry=a2u - MO Center= -3.2D-15, 4.5D-14, -3.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.390783 1 C s 64 -7.390783 2 C s - 6 -1.526233 1 C s 63 1.526233 2 C s - 140 1.476276 3 Br pz 215 1.476276 4 Br pz - 290 1.476276 5 Br pz 365 1.476276 6 Br pz - 440 1.476276 7 Br pz 515 1.476276 8 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.146799D+00 Symmetry=eg - MO Center= -2.7D-13, -1.9D-13, 5.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.064649 4 Br pz 515 -2.064649 8 Br pz - 212 -1.858422 4 Br pz 512 1.858422 8 Br pz - 218 -1.777433 4 Br pz 518 1.777433 8 Br pz - 140 -1.072666 3 Br pz 365 1.072666 6 Br pz - 290 -0.991984 5 Br pz 440 0.991984 7 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.146799D+00 Symmetry=eg - MO Center= 4.0D-14, -6.5D-14, -1.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.811329 5 Br pz 440 1.811329 7 Br pz - 140 1.764748 3 Br pz 365 -1.764748 6 Br pz - 287 1.630406 5 Br pz 437 -1.630406 7 Br pz - 137 -1.588477 3 Br pz 362 1.588477 6 Br pz - 293 1.559353 5 Br pz 443 -1.559353 7 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.152278D+00 Symmetry=a2g - MO Center= -9.8D-14, -4.8D-13, -1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.753297 4 Br py 288 -1.753297 5 Br px - 438 1.753297 7 Br px 514 1.753297 8 Br py - 211 1.645531 4 Br py 285 1.645531 5 Br px - 435 -1.645531 7 Br px 511 -1.645531 8 Br py - 138 1.283502 3 Br px 139 1.283502 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.163266D+00 Symmetry=eg - MO Center= 2.8D-13, 4.5D-14, -1.2D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.389317 1 C px 68 -2.389317 2 C px - 17 -1.823342 1 C px 74 1.823342 2 C px - 141 1.131374 3 Br px 216 1.134996 4 Br px - 291 1.130789 5 Br px 366 -1.131374 6 Br px - 441 -1.130789 7 Br px 516 -1.134996 8 Br px - - Vector 429 Occ=0.000000D+00 E= 4.163266D+00 Symmetry=eg - MO Center= 1.5D-14, -6.6D-14, -3.4D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.389317 1 C py 69 -2.389317 2 C py - 18 -1.823342 1 C py 75 1.823342 2 C py - 142 1.133398 3 Br py 217 1.129777 4 Br py - 292 1.133984 5 Br py 367 -1.133398 6 Br py - 442 -1.133984 7 Br py 517 -1.129777 8 Br py - - Vector 430 Occ=0.000000D+00 E= 4.186360D+00 Symmetry=eu - MO Center= 3.9D-13, 1.9D-13, -1.7D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.206801 1 C px 68 2.206801 2 C px - 12 -1.492663 1 C py 69 -1.492663 2 C py - 141 1.439744 3 Br px 366 1.439744 6 Br px - 216 1.356836 4 Br px 516 1.356836 8 Br px - 162 -1.289167 3 Br d -2 387 1.289167 6 Br d -2 - - Vector 431 Occ=0.000000D+00 E= 4.186360D+00 Symmetry=eu - MO Center= -1.6D-14, 7.2D-15, -1.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.206801 1 C py 69 2.206801 2 C py - 292 1.734307 5 Br py 442 1.734307 7 Br py - 11 1.492663 1 C px 68 1.492663 2 C px - 216 1.324445 4 Br px 516 1.324445 8 Br px - 275 1.164742 5 Br s 425 -1.164742 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.200314D+00 Symmetry=a2u - MO Center= -1.7D-12, 8.2D-13, 1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.485706 1 C s 64 -4.485706 2 C s - 125 -3.118570 3 Br s 200 -3.118570 4 Br s - 275 -3.118570 5 Br s 350 3.118570 6 Br s - 425 3.118570 7 Br s 500 3.118570 8 Br s - 16 2.800572 1 C pz 73 2.800572 2 C pz - - Vector 433 Occ=0.000000D+00 E= 4.321689D+00 Symmetry=a1g - MO Center= -2.6D-13, 2.2D-12, -2.1D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.164864 1 C s 64 5.164864 2 C s - 125 -2.011636 3 Br s 200 -2.011636 4 Br s - 275 -2.011636 5 Br s 350 -2.011636 6 Br s - 425 -2.011636 7 Br s 500 -2.011636 8 Br s - 213 -1.856878 4 Br px 289 1.856878 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.500516D+00 Symmetry=eg - MO Center= 7.9D-13, -2.8D-12, -3.9D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.484041 3 Br s 350 5.484041 6 Br s - 200 -4.696426 4 Br s 500 -4.696426 8 Br s - 14 4.168624 1 C px 71 -4.168624 2 C px - 216 3.646870 4 Br px 516 -3.646870 8 Br px - 142 -3.253320 3 Br py 367 3.253320 6 Br py - - Vector 435 Occ=0.000000D+00 E= 4.500516D+00 Symmetry=eg - MO Center= -1.4D-12, 1.2D-12, -1.5D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.877696 5 Br s 425 5.877696 7 Br s - 292 4.642212 5 Br py 442 -4.642212 7 Br py - 15 4.168624 1 C py 72 -4.168624 2 C py - 200 -3.620942 4 Br s 500 -3.620942 8 Br s - 289 -3.244240 5 Br py 439 3.244240 7 Br py - - Vector 436 Occ=0.000000D+00 E= 4.550222D+00 Symmetry=eu - MO Center= 1.8D-12, -2.7D-13, 4.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 7.307395 4 Br s 500 -7.307395 8 Br s - 216 -4.825705 4 Br px 516 -4.825705 8 Br px - 275 -4.674860 5 Br s 425 4.674860 7 Br s - 14 -4.348389 1 C px 71 -4.348389 2 C px - 213 3.275437 4 Br px 513 3.275437 8 Br px - - Vector 437 Occ=0.000000D+00 E= 4.550222D+00 Symmetry=eu - MO Center= 1.4D-13, -5.3D-13, 1.4D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.917958 3 Br s 350 -6.917958 6 Br s - 275 -5.738821 5 Br s 425 5.738821 7 Br s - 15 -4.348389 1 C py 72 -4.348389 2 C py - 292 -3.691406 5 Br py 442 -3.691406 7 Br py - 141 3.456433 3 Br px 366 3.456433 6 Br px - - Vector 438 Occ=0.000000D+00 E= 4.575265D+00 Symmetry=a2u - MO Center= 2.3D-13, -5.1D-13, 7.8D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.919773 1 C s 63 -8.919773 2 C s - 16 -4.482313 1 C pz 73 -4.482313 2 C pz - 7 4.007253 1 C s 64 -4.007253 2 C s - 13 -3.395601 1 C pz 70 -3.395601 2 C pz - 5 -2.907214 1 C s 62 2.907214 2 C s - - Vector 439 Occ=0.000000D+00 E= 4.791720D+00 Symmetry=eg - MO Center= -1.8D-13, -5.5D-14, -9.1D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.658145 1 C d 1 90 1.658145 2 C d 1 - 17 -1.153325 1 C px 74 1.153325 2 C px - 14 0.770910 1 C px 71 -0.770910 2 C px - 240 0.654299 4 Br d 1 540 0.654299 8 Br d 1 - 200 0.487030 4 Br s 500 0.487030 8 Br s - - Vector 440 Occ=0.000000D+00 E= 4.791720D+00 Symmetry=eg - MO Center= -1.6D-13, -6.4D-14, -5.3D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.658145 1 C d -1 88 1.658145 2 C d -1 - 18 1.153325 1 C py 75 -1.153325 2 C py - 15 -0.770910 1 C py 72 0.770910 2 C py - 313 0.620843 5 Br d -1 463 0.620843 7 Br d -1 - 30 0.475042 1 C d -2 87 0.475042 2 C d -2 - - Vector 441 Occ=0.000000D+00 E= 4.881544D+00 Symmetry=a1u - MO Center= -5.3D-13, -2.7D-14, -2.9D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.537191 4 Br d -1 305 -0.537191 5 Br d 1 - 455 0.537191 7 Br d 1 528 -0.537191 8 Br d -1 - 233 -0.445799 4 Br d -1 310 0.445799 5 Br d 1 - 460 -0.445799 7 Br d 1 533 0.445799 8 Br d -1 - 153 -0.393251 3 Br d -1 155 0.393251 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.921967D+00 Symmetry=eu - MO Center= -2.1D-14, 2.3D-14, -3.9D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.521724 1 C d -2 87 -1.521724 2 C d -2 - 14 1.445921 1 C px 71 1.445921 2 C px - 125 0.994856 3 Br s 350 -0.994856 6 Br s - 15 -0.976642 1 C py 72 -0.976642 2 C py - 141 0.776992 3 Br px 366 0.776992 6 Br px - - Vector 443 Occ=0.000000D+00 E= 4.921967D+00 Symmetry=eu - MO Center= -1.3D-13, -1.9D-13, -8.9D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.521724 1 C d 2 91 -1.521724 2 C d 2 - 15 1.445921 1 C py 72 1.445921 2 C py - 14 0.976642 1 C px 71 0.976642 2 C px - 275 0.957928 5 Br s 425 -0.957928 7 Br s - 292 0.931311 5 Br py 442 0.931311 7 Br py - - Vector 444 Occ=0.000000D+00 E= 4.943638D+00 Symmetry=a2u - MO Center= 9.1D-13, -1.6D-13, -3.5D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.274719 1 C s 64 -4.274719 2 C s - 16 -2.983485 1 C pz 73 -2.983485 2 C pz - 13 0.870420 1 C pz 70 0.870420 2 C pz - 6 0.676577 1 C s 63 -0.676577 2 C s - 125 -0.632097 3 Br s 200 -0.632097 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.979385D+00 Symmetry=a1g - MO Center= -1.9D-12, -1.4D-13, -5.1D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.195826 1 C s 64 2.195826 2 C s - 16 -1.000969 1 C pz 73 1.000969 2 C pz - 125 -0.920477 3 Br s 200 -0.920477 4 Br s - 275 -0.920477 5 Br s 350 -0.920477 6 Br s - 425 -0.920477 7 Br s 500 -0.920477 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.995131D+00 Symmetry=eg - MO Center= -4.8D-13, -1.3D-13, -2.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.428658 1 C px 71 -4.428658 2 C px - 200 -2.928709 4 Br s 500 -2.928709 8 Br s - 17 1.857289 1 C px 74 -1.857289 2 C px - 216 1.723984 4 Br px 516 -1.723984 8 Br px - 125 1.695960 3 Br s 350 1.695960 6 Br s - - Vector 447 Occ=0.000000D+00 E= 4.995131D+00 Symmetry=eg - MO Center= 5.8D-13, 2.8D-13, 7.2D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.428658 1 C py 72 -4.428658 2 C py - 275 2.670054 5 Br s 425 2.670054 7 Br s - 125 -2.402619 3 Br s 350 -2.402619 6 Br s - 18 1.857289 1 C py 75 -1.857289 2 C py - 292 1.524820 5 Br py 442 -1.524820 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.997879D+00 Symmetry=eu - MO Center= -2.1D-12, -1.4D-12, -7.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 -0.579229 5 Br d 0 454 0.579229 7 Br d 0 - 229 0.543869 4 Br d 0 529 -0.543869 8 Br d 0 - 303 -0.515568 5 Br d -1 453 0.515568 7 Br d -1 - 309 0.486120 5 Br d 0 459 -0.486120 7 Br d 0 - 230 0.482549 4 Br d 1 530 -0.482549 8 Br d 1 - - Vector 449 Occ=0.000000D+00 E= 4.997879D+00 Symmetry=eu - MO Center= -1.2D-12, 5.0D-13, -2.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.648421 3 Br d 0 379 -0.648421 6 Br d 0 - 152 -0.558249 3 Br d -2 377 0.558249 6 Br d -2 - 159 -0.544189 3 Br d 0 384 0.544189 6 Br d 0 - 157 0.528178 3 Br d -2 382 -0.528178 6 Br d -2 - 155 -0.429096 3 Br d 1 380 0.429096 6 Br d 1 - - Vector 450 Occ=0.000000D+00 E= 5.009850D+00 Symmetry=a1g - MO Center= 2.3D-12, 5.7D-13, 1.4D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.635552 1 C s 64 1.635552 2 C s - 154 -0.684888 3 Br d 0 229 -0.684888 4 Br d 0 - 304 -0.684888 5 Br d 0 379 -0.684888 6 Br d 0 - 454 -0.684888 7 Br d 0 529 -0.684888 8 Br d 0 - 159 0.615352 3 Br d 0 234 0.615352 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.040200D+00 Symmetry=a1g - MO Center= 1.4D-12, 3.8D-13, -6.6D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.553148 1 C pz 73 -2.553148 2 C pz - 19 1.682159 1 C pz 76 -1.682159 2 C pz - 6 1.465217 1 C s 63 1.465217 2 C s - 13 -1.341419 1 C pz 70 1.341419 2 C pz - 32 -0.702441 1 C d 0 89 -0.702441 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.051767D+00 Symmetry=eg - MO Center= -1.5D-13, 9.1D-14, 2.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.923424 4 Br s 500 2.923424 8 Br s - 216 -2.325600 4 Br px 516 2.325600 8 Br px - 14 -1.806666 1 C px 71 1.806666 2 C px - 125 -1.469704 3 Br s 350 -1.469704 6 Br s - 275 -1.453720 5 Br s 425 -1.453720 7 Br s - - Vector 453 Occ=0.000000D+00 E= 5.051767D+00 Symmetry=eg - MO Center= -2.5D-11, -1.4D-11, -3.5D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.527145 3 Br s 275 -2.536374 5 Br s - 350 2.527145 6 Br s 425 -2.536374 7 Br s - 292 -2.016180 5 Br py 442 2.016180 7 Br py - 15 -1.806666 1 C py 72 1.806666 2 C py - 141 1.475909 3 Br px 366 -1.475909 6 Br px - - Vector 454 Occ=0.000000D+00 E= 5.053032D+00 Symmetry=a1u - MO Center= 2.5D-11, 7.3D-12, -8.0D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.510047 3 Br d 2 391 -0.510047 6 Br d 2 - 228 -0.502844 4 Br d -1 305 0.502844 5 Br d 1 - 455 -0.502844 7 Br d 1 528 0.502844 8 Br d -1 - 233 0.443294 4 Br d -1 237 0.441714 4 Br d -2 - 310 -0.443294 5 Br d 1 312 -0.441714 5 Br d -2 - - Vector 455 Occ=0.000000D+00 E= 5.061292D+00 Symmetry=a2u - MO Center= -2.3D-12, 8.3D-12, 6.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -8.093770 1 C pz 73 -8.093770 2 C pz - 7 7.963440 1 C s 64 -7.963440 2 C s - 19 -2.863390 1 C pz 76 -2.863390 2 C pz - 32 2.002065 1 C d 0 89 -2.002065 2 C d 0 - 125 1.721577 3 Br s 200 1.721577 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078449D+00 Symmetry=eu - MO Center= -1.2D-12, -3.8D-13, 6.7D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.954468 1 C d -2 87 -0.954468 2 C d -2 - 33 0.655771 1 C d 1 90 -0.655771 2 C d 1 - 302 -0.579717 5 Br d -2 452 0.579717 7 Br d -2 - 227 -0.553995 4 Br d -2 527 0.553995 8 Br d -2 - 31 0.522510 1 C d -1 88 -0.522510 2 C d -1 - - Vector 457 Occ=0.000000D+00 E= 5.078449D+00 Symmetry=eu - MO Center= -1.3D-12, -6.2D-13, 2.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.954468 1 C d 2 91 -0.954468 2 C d 2 - 31 -0.655771 1 C d -1 88 0.655771 2 C d -1 - 292 -0.640077 5 Br py 442 -0.640077 7 Br py - 156 -0.632508 3 Br d 2 381 0.632508 6 Br d 2 - 216 -0.589228 4 Br px 516 -0.589228 8 Br px - - Vector 458 Occ=0.000000D+00 E= 5.093386D+00 Symmetry=eg - MO Center= 3.6D-12, 2.8D-13, -4.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.530572 1 C px 74 -1.530572 2 C px - 18 -1.461891 1 C py 75 1.461891 2 C py - 14 -1.179517 1 C px 71 1.179517 2 C px - 15 1.126589 1 C py 72 -1.126589 2 C py - 143 0.618928 3 Br pz 368 -0.618928 6 Br pz - - Vector 459 Occ=0.000000D+00 E= 5.093386D+00 Symmetry=eg - MO Center= 2.4D-12, -1.5D-12, -1.5D-11, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.530572 1 C py 75 -1.530572 2 C py - 17 1.461891 1 C px 74 -1.461891 2 C px - 15 -1.179517 1 C py 72 1.179517 2 C py - 14 -1.126589 1 C px 71 1.126589 2 C px - 34 -0.605203 1 C d 2 91 -0.605203 2 C d 2 - - Vector 460 Occ=0.000000D+00 E= 5.094942D+00 Symmetry=eu - MO Center= -8.4D-13, 1.1D-12, 1.4D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.252368 1 C py 72 1.252368 2 C py - 275 1.047761 5 Br s 425 -1.047761 7 Br s - 18 1.036593 1 C py 75 1.036593 2 C py - 166 -0.871719 3 Br d 2 391 0.871719 6 Br d 2 - 14 0.840316 1 C px 71 0.840316 2 C px - - Vector 461 Occ=0.000000D+00 E= 5.094942D+00 Symmetry=eu - MO Center= -8.1D-13, -1.2D-12, 7.9D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.252368 1 C px 71 1.252368 2 C px - 125 1.086352 3 Br s 350 -1.086352 6 Br s - 17 1.036593 1 C px 74 1.036593 2 C px - 15 -0.840316 1 C py 72 -0.840316 2 C py - 30 -0.813863 1 C d -2 87 0.813863 2 C d -2 - - Vector 462 Occ=0.000000D+00 E= 5.152735D+00 Symmetry=a2g - MO Center= 5.1D-13, 1.6D-13, 5.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.745553 4 Br d -1 305 -0.745553 5 Br d 1 - 455 -0.745553 7 Br d 1 528 0.745553 8 Br d -1 - 233 -0.721054 4 Br d -1 310 0.721054 5 Br d 1 - 460 0.721054 7 Br d 1 533 -0.721054 8 Br d -1 - 153 -0.545782 3 Br d -1 155 0.545782 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.179561D+00 Symmetry=a2g - MO Center= 4.7D-13, 1.9D-13, 3.7D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.732369 3 Br d 2 386 -0.732369 6 Br d 2 - 156 0.668255 3 Br d 2 381 0.668255 6 Br d 2 - 166 0.641874 3 Br d 2 391 0.641874 6 Br d 2 - 232 -0.634250 4 Br d -2 307 0.634250 5 Br d -2 - 457 0.634250 7 Br d -2 532 -0.634250 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.256945D+00 Symmetry=eu - MO Center= 2.6D-13, 4.2D-14, 4.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.678908 5 Br d 1 460 0.678908 7 Br d 1 - 159 -0.654516 3 Br d 0 305 0.657178 5 Br d 1 - 384 0.654516 6 Br d 0 455 -0.657178 7 Br d 1 - 154 0.636668 3 Br d 0 379 -0.636668 6 Br d 0 - 233 -0.490227 4 Br d -1 533 0.490227 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.256945D+00 Symmetry=eu - MO Center= 2.0D-13, 9.4D-14, 4.4D-16, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 309 0.630190 5 Br d 0 459 -0.630190 7 Br d 0 - 158 -0.617550 3 Br d -1 383 0.617550 6 Br d -1 - 304 -0.613006 5 Br d 0 454 0.613006 7 Br d 0 - 233 -0.600435 4 Br d -1 533 0.600435 8 Br d -1 - 153 0.594249 3 Br d -1 378 -0.594249 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.295537D+00 Symmetry=eg - MO Center= -2.8D-13, -3.6D-13, -1.9D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.020185 1 C d -1 88 2.020185 2 C d -1 - 18 -0.717033 1 C py 34 -0.717541 1 C d 2 - 75 0.717033 2 C py 91 -0.717541 2 C d 2 - 156 0.675812 3 Br d 2 381 0.675812 6 Br d 2 - 227 -0.651108 4 Br d -2 527 -0.651108 8 Br d -2 - - Vector 467 Occ=0.000000D+00 E= 5.295537D+00 Symmetry=eg - MO Center= -3.1D-14, -1.6D-13, 9.7D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.020185 1 C d 1 90 2.020185 2 C d 1 - 17 0.717033 1 C px 30 0.717541 1 C d -2 - 74 -0.717033 2 C px 87 0.717541 2 C d -2 - 302 -0.683073 5 Br d -2 452 -0.683073 7 Br d -2 - 307 0.633116 5 Br d -2 457 0.633116 7 Br d -2 - - Vector 468 Occ=0.000000D+00 E= 5.336083D+00 Symmetry=a2u - MO Center= -4.2D-13, -4.4D-13, 2.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.427015 1 C s 63 -3.427015 2 C s - 7 -2.743540 1 C s 64 2.743540 2 C s - 16 2.097174 1 C pz 73 2.097174 2 C pz - 5 -1.085991 1 C s 62 1.085991 2 C s - 13 -0.930906 1 C pz 70 -0.930906 2 C pz - - Vector 469 Occ=0.000000D+00 E= 5.393657D+00 Symmetry=eg - MO Center= 1.1D-12, 3.0D-13, 4.5D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.140060 1 C d 1 90 2.140060 2 C d 1 - 31 -1.124876 1 C d -1 88 -1.124876 2 C d -1 - 199 1.070831 4 Br s 499 1.070831 8 Br s - 234 -0.884640 4 Br d 0 534 -0.884640 8 Br d 0 - 229 0.760875 4 Br d 0 529 0.760875 8 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.393657D+00 Symmetry=eg - MO Center= -1.6D-13, 1.2D-13, -1.8D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.140060 1 C d -1 88 2.140060 2 C d -1 - 33 1.124876 1 C d 1 90 1.124876 2 C d 1 - 124 -1.048300 3 Br s 349 -1.048300 6 Br s - 159 0.866027 3 Br d 0 384 0.866027 6 Br d 0 - 274 0.806434 5 Br s 424 0.806434 7 Br s - - Vector 471 Occ=0.000000D+00 E= 5.424513D+00 Symmetry=a1u - MO Center= 4.5D-13, 3.2D-13, -1.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.728042 3 Br d 2 386 0.728042 6 Br d 2 - 156 0.684695 3 Br d 2 381 -0.684695 6 Br d 2 - 232 -0.630503 4 Br d -2 307 0.630503 5 Br d -2 - 457 -0.630503 7 Br d -2 532 0.630503 8 Br d -2 - 227 0.592963 4 Br d -2 302 -0.592963 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.433399D+00 Symmetry=eu - MO Center= 5.0D-14, 1.5D-13, 8.0D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.404287 1 C d -2 87 -1.404287 2 C d -2 - 17 1.154278 1 C px 74 1.154278 2 C px - 125 1.135125 3 Br s 350 -1.135125 6 Br s - 124 1.033185 3 Br s 349 -1.033185 6 Br s - 18 -0.779804 1 C py 75 -0.779804 2 C py - - Vector 473 Occ=0.000000D+00 E= 5.433399D+00 Symmetry=eu - MO Center= 7.5D-14, 2.1D-13, -1.0D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.404287 1 C d 2 91 -1.404287 2 C d 2 - 18 1.154278 1 C py 75 1.154278 2 C py - 275 1.092938 5 Br s 425 -1.092938 7 Br s - 274 0.994786 5 Br s 424 -0.994786 7 Br s - 200 -0.873157 4 Br s 500 0.873157 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.593220D+00 Symmetry=a2g - MO Center= 1.0D-13, -2.5D-14, 2.9D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.468002 3 Br d 2 386 0.468002 6 Br d 2 - 156 -0.436025 3 Br d 2 381 -0.436025 6 Br d 2 - 50 0.432440 1 C g -3 56 0.432440 1 C g 3 - 107 0.432440 2 C g -3 113 0.432440 2 C g 3 - 232 0.405301 4 Br d -2 307 -0.405301 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.608909D+00 Symmetry=eg - MO Center= 1.2D-13, 5.8D-14, 2.2D-13, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 1.227691 4 Br s 499 1.227691 8 Br s - 274 -1.166612 5 Br s 424 -1.166612 7 Br s - 14 -0.955525 1 C px 71 0.955525 2 C px - 15 -0.874658 1 C py 72 0.874658 2 C py - 235 -0.632662 4 Br d 1 535 -0.632662 8 Br d 1 - - Vector 476 Occ=0.000000D+00 E= 5.608909D+00 Symmetry=eg - MO Center= 9.4D-14, 4.3D-14, 8.9D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.382351 3 Br s 349 1.382351 6 Br s - 15 -0.955525 1 C py 72 0.955525 2 C py - 14 0.874658 1 C px 71 -0.874658 2 C px - 274 -0.744072 5 Br s 424 -0.744072 7 Br s - 199 -0.638279 4 Br s 499 -0.638279 8 Br s - - Vector 477 Occ=0.000000D+00 E= 5.689134D+00 Symmetry=a1g - MO Center= -1.5D-13, -1.8D-14, 7.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.660347 1 C pz 73 -1.660347 2 C pz - 7 -1.397622 1 C s 64 -1.397622 2 C s - 13 -1.075949 1 C pz 70 1.075949 2 C pz - 5 0.780792 1 C s 62 0.780792 2 C s - 6 -0.743977 1 C s 63 -0.743977 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.804755D+00 Symmetry=eu - MO Center= 1.2D-15, -4.9D-14, 1.3D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.898072 1 C px 71 2.898072 2 C px - 124 2.431638 3 Br s 349 -2.431638 6 Br s - 15 -1.957862 1 C py 72 -1.957862 2 C py - 33 -1.621898 1 C d 1 90 1.621898 2 C d 1 - 199 -1.623557 4 Br s 499 1.623557 8 Br s - - Vector 479 Occ=0.000000D+00 E= 5.804755D+00 Symmetry=eu - MO Center= 5.9D-14, 1.1D-13, -1.3D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.898072 1 C py 72 2.898072 2 C py - 274 2.341268 5 Br s 424 -2.341268 7 Br s - 14 1.957862 1 C px 71 1.957862 2 C px - 199 -1.870452 4 Br s 499 1.870452 8 Br s - 31 1.621898 1 C d -1 88 -1.621898 2 C d -1 - - Vector 480 Occ=0.000000D+00 E= 5.849961D+00 Symmetry=a2u - MO Center= 1.0D-14, 1.5D-14, -6.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.210396 1 C s 64 -7.210396 2 C s - 16 -6.307430 1 C pz 73 -6.307430 2 C pz - 6 4.626883 1 C s 63 -4.626883 2 C s - 32 2.096871 1 C d 0 89 -2.096871 2 C d 0 - 13 -2.046699 1 C pz 70 -2.046699 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.058317D+00 Symmetry=eu - MO Center= -3.0D-13, 2.2D-13, 1.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.684149 3 Br s 349 -1.684149 6 Br s - 14 1.229248 1 C px 71 1.229248 2 C px - 199 -1.124462 4 Br s 499 1.124462 8 Br s - 30 0.878342 1 C d -2 87 -0.878342 2 C d -2 - 123 -0.841343 3 Br s 348 0.841343 6 Br s - - Vector 482 Occ=0.000000D+00 E= 6.058317D+00 Symmetry=eu - MO Center= -3.7D-14, -5.8D-14, -1.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.621552 5 Br s 424 -1.621552 7 Br s - 199 -1.295479 4 Br s 499 1.295479 8 Br s - 15 1.229248 1 C py 72 1.229248 2 C py - 34 0.878342 1 C d 2 91 -0.878342 2 C d 2 - 14 0.830462 1 C px 71 0.830462 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.059020D+00 Symmetry=a1g - MO Center= 4.4D-13, -1.3D-13, 2.2D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.281363 1 C s 63 4.281363 2 C s - 16 2.887214 1 C pz 73 -2.887214 2 C pz - 7 -2.125890 1 C s 64 -2.125890 2 C s - 32 -2.050870 1 C d 0 89 -2.050870 2 C d 0 - 13 -1.349602 1 C pz 70 1.349602 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.093505D+00 Symmetry=eg - MO Center= -1.9D-14, -8.7D-15, -1.4D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.397915 1 C d 1 90 2.397915 2 C d 1 - 14 2.280611 1 C px 71 -2.280611 2 C px - 17 -1.127087 1 C px 74 1.127087 2 C px - 200 0.998142 4 Br s 500 0.998142 8 Br s - 46 -0.984272 1 C f 1 103 0.984272 2 C f 1 - - Vector 485 Occ=0.000000D+00 E= 6.093505D+00 Symmetry=eg - MO Center= 3.3D-14, 2.4D-15, -1.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -2.397915 1 C d -1 88 -2.397915 2 C d -1 - 15 2.280611 1 C py 72 -2.280611 2 C py - 18 -1.127087 1 C py 75 1.127087 2 C py - 275 -1.064327 5 Br s 425 -1.064327 7 Br s - 44 0.984272 1 C f -1 101 -0.984272 2 C f -1 - - Vector 486 Occ=0.000000D+00 E= 6.235028D+00 Symmetry=a2u - MO Center= -4.0D-16, 1.4D-14, -7.5D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.133048 1 C s 63 -6.133048 2 C s - 5 -1.915941 1 C s 62 1.915941 2 C s - 13 -1.413888 1 C pz 70 -1.413888 2 C pz - 45 -1.164153 1 C f 0 102 -1.164153 2 C f 0 - 124 -1.033763 3 Br s 199 -1.033763 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.270843D+00 Symmetry=eu - MO Center= 1.3D-14, -3.7D-15, 3.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.975220 1 C d -2 87 -0.975220 2 C d -2 - 28 -0.777665 1 C d 1 85 0.777665 2 C d 1 - 25 -0.719479 1 C d -2 82 0.719479 2 C d -2 - 33 0.683115 1 C d 1 90 -0.683115 2 C d 1 - 23 0.657355 1 C d 1 80 -0.657355 2 C d 1 - - Vector 488 Occ=0.000000D+00 E= 6.270843D+00 Symmetry=eu - MO Center= -9.7D-15, -1.2D-14, -1.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.975220 1 C d 2 91 -0.975220 2 C d 2 - 26 0.777665 1 C d -1 83 -0.777665 2 C d -1 - 29 -0.719479 1 C d 2 86 0.719479 2 C d 2 - 31 -0.683115 1 C d -1 88 0.683115 2 C d -1 - 21 -0.657355 1 C d -1 78 0.657355 2 C d -1 - - Vector 489 Occ=0.000000D+00 E= 6.330447D+00 Symmetry=a1g - MO Center= 1.9D-14, -3.8D-14, 8.8D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.903777 1 C d 0 89 -1.903777 2 C d 0 - 16 1.855807 1 C pz 73 -1.855807 2 C pz - 13 -1.617492 1 C pz 70 1.617492 2 C pz - 6 1.214233 1 C s 63 1.214233 2 C s - 45 1.189236 1 C f 0 102 -1.189236 2 C f 0 - - Vector 490 Occ=0.000000D+00 E= 6.445741D+00 Symmetry=eg - MO Center= 2.6D-13, 2.7D-14, 6.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.617273 1 C d 1 90 1.617273 2 C d 1 - 46 -1.451176 1 C f 1 103 1.451176 2 C f 1 - 11 0.915418 1 C px 31 -0.914858 1 C d -1 - 68 -0.915418 2 C px 88 -0.914858 2 C d -1 - 44 0.820900 1 C f -1 101 -0.820900 2 C f -1 - - Vector 491 Occ=0.000000D+00 E= 6.445741D+00 Symmetry=eg - MO Center= -1.7D-13, 2.7D-13, -6.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.617273 1 C d -1 88 1.617273 2 C d -1 - 44 -1.451176 1 C f -1 101 1.451176 2 C f -1 - 12 -0.915418 1 C py 33 0.914858 1 C d 1 - 69 0.915418 2 C py 90 0.914858 2 C d 1 - 46 -0.820900 1 C f 1 103 0.820900 2 C f 1 - - Vector 492 Occ=0.000000D+00 E= 6.453424D+00 Symmetry=a2u - MO Center= -6.3D-14, -3.8D-13, -3.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.973898 1 C pz 73 5.973898 2 C pz - 32 -1.855925 1 C d 0 89 1.855925 2 C d 0 - 13 -1.679549 1 C pz 70 -1.679549 2 C pz - 124 -1.167840 3 Br s 199 -1.167840 4 Br s - 274 -1.167840 5 Br s 349 1.167840 6 Br s - - Vector 493 Occ=0.000000D+00 E= 6.478510D+00 Symmetry=a1u - MO Center= -5.9D-15, 1.3D-13, -1.6D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.792444 1 C f -3 48 0.792444 1 C f 3 - 99 0.792444 2 C f -3 105 0.792444 2 C f 3 - 35 -0.622605 1 C f -3 41 -0.622605 1 C f 3 - 92 -0.622605 2 C f -3 98 -0.622605 2 C f 3 - 166 0.278907 3 Br d 2 391 -0.278907 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.556394D+00 Symmetry=eg - MO Center= -2.2D-14, -2.3D-14, 1.9D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.825516 1 C py 72 -1.825516 2 C py - 34 1.775361 1 C d 2 91 1.775361 2 C d 2 - 14 1.695874 1 C px 71 -1.695874 2 C px - 274 1.153903 5 Br s 424 1.153903 7 Br s - 199 -1.105870 4 Br s 499 -1.105870 8 Br s - - Vector 495 Occ=0.000000D+00 E= 6.556394D+00 Symmetry=eg - MO Center= 1.7D-14, -4.2D-14, -4.7D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.825516 1 C px 71 -1.825516 2 C px - 30 1.775361 1 C d -2 87 1.775361 2 C d -2 - 15 -1.695874 1 C py 72 1.695874 2 C py - 124 1.304681 3 Br s 349 1.304681 6 Br s - 43 0.879356 1 C f -2 100 -0.879356 2 C f -2 - - Vector 496 Occ=0.000000D+00 E= 6.625866D+00 Symmetry=a1g - MO Center= 3.8D-14, 4.5D-15, 3.0D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -2.187340 1 C s 64 -2.187340 2 C s - 6 2.101780 1 C s 63 2.101780 2 C s - 124 1.031287 3 Br s 199 1.031287 4 Br s - 274 1.031287 5 Br s 349 1.031287 6 Br s - 424 1.031287 7 Br s 499 1.031287 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.695168D+00 Symmetry=a2u - MO Center= 1.1D-14, 4.7D-14, -2.9D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.232692 1 C pz 73 -7.232692 2 C pz - 7 6.729618 1 C s 64 -6.729618 2 C s - 32 2.699707 1 C d 0 89 -2.699707 2 C d 0 - 6 2.334183 1 C s 63 -2.334183 2 C s - 27 1.085445 1 C d 0 84 -1.085445 2 C d 0 - - Vector 498 Occ=0.000000D+00 E= 6.717094D+00 Symmetry=eu - MO Center= -1.8D-14, -5.9D-14, -2.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.188068 1 C px 71 3.188068 2 C px - 124 2.767229 3 Br s 349 -2.767229 6 Br s - 30 2.649027 1 C d -2 87 -2.649027 2 C d -2 - 15 -2.042019 1 C py 72 -2.042019 2 C py - 199 -1.908749 4 Br s 499 1.908749 8 Br s - - Vector 499 Occ=0.000000D+00 E= 6.717094D+00 Symmetry=eu - MO Center= 4.2D-15, 3.2D-14, -2.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.188068 1 C py 72 3.188068 2 C py - 274 2.699677 5 Br s 424 -2.699677 7 Br s - 34 2.649027 1 C d 2 91 -2.649027 2 C d 2 - 199 -2.093304 4 Br s 499 2.093304 8 Br s - 14 2.042019 1 C px 71 2.042019 2 C px - - Vector 500 Occ=0.000000D+00 E= 6.802928D+00 Symmetry=a2g - MO Center= 2.3D-14, 1.7D-15, 1.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.009027 1 C f -3 48 1.009027 1 C f 3 - 99 -1.009027 2 C f -3 105 -1.009027 2 C f 3 - 35 -0.684426 1 C f -3 41 -0.684426 1 C f 3 - 92 0.684426 2 C f -3 98 0.684426 2 C f 3 - 217 -0.345745 4 Br py 291 -0.345745 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.966587D+00 Symmetry=eu - MO Center= -1.1D-13, -1.4D-13, -1.0D-12, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.878833 1 C d 1 85 -0.878833 2 C d 1 - 200 0.805003 4 Br s 500 -0.805003 8 Br s - 29 -0.761000 1 C d 2 86 0.761000 2 C d 2 - 25 -0.680607 1 C d -2 82 0.680607 2 C d -2 - 216 -0.674283 4 Br px 516 -0.674283 8 Br px - - Vector 502 Occ=0.000000D+00 E= 6.966587D+00 Symmetry=eu - MO Center= -4.1D-14, -7.4D-14, 4.3D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.878833 1 C d -1 83 -0.878833 2 C d -1 - 275 0.781299 5 Br s 425 -0.781299 7 Br s - 25 -0.761000 1 C d -2 82 0.761000 2 C d -2 - 29 0.680607 1 C d 2 86 -0.680607 2 C d 2 - 292 0.647891 5 Br py 442 0.647891 7 Br py - - Vector 503 Occ=0.000000D+00 E= 7.004907D+00 Symmetry=eu - MO Center= 5.4D-15, -9.1D-14, -1.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.316713 3 Br s 350 -1.316713 6 Br s - 143 -0.957516 3 Br pz 368 -0.957516 6 Br pz - 200 -0.786699 4 Br s 500 0.786699 8 Br s - 14 0.729897 1 C px 71 0.729897 2 C px - 43 -0.679495 1 C f -2 100 -0.679495 2 C f -2 - - Vector 504 Occ=0.000000D+00 E= 7.004907D+00 Symmetry=eu - MO Center= 1.7D-14, 1.4D-14, 2.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.214406 5 Br s 425 -1.214406 7 Br s - 200 -1.066209 4 Br s 500 1.066209 8 Br s - 293 -0.883118 5 Br pz 443 -0.883118 7 Br pz - 218 0.775349 4 Br pz 518 0.775349 8 Br pz - 15 0.729897 1 C py 72 0.729897 2 C py - - Vector 505 Occ=0.000000D+00 E= 7.058417D+00 Symmetry=eg - MO Center= 2.8D-14, 3.4D-13, 1.4D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.574282 1 C px 71 -2.574282 2 C px - 124 2.241774 3 Br s 349 2.241774 6 Br s - 199 -1.607311 4 Br s 499 -1.607311 8 Br s - 15 -1.542762 1 C py 72 1.542762 2 C py - 125 1.452617 3 Br s 350 1.452617 6 Br s - - Vector 506 Occ=0.000000D+00 E= 7.058417D+00 Symmetry=eg - MO Center= 2.0D-13, 1.8D-13, -2.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.574282 1 C py 72 -2.574282 2 C py - 274 2.222270 5 Br s 424 2.222270 7 Br s - 292 1.734811 5 Br py 442 -1.734811 7 Br py - 199 -1.660596 4 Br s 499 -1.660596 8 Br s - 14 1.542762 1 C px 71 -1.542762 2 C px - - Vector 507 Occ=0.000000D+00 E= 7.248080D+00 Symmetry=a1g - MO Center= 3.3D-14, -2.3D-14, 5.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.842180 1 C s 63 6.842180 2 C s - 16 4.775800 1 C pz 73 -4.775800 2 C pz - 32 -2.556145 1 C d 0 89 -2.556145 2 C d 0 - 13 -2.076277 1 C pz 70 2.076277 2 C pz - 5 -1.425476 1 C s 62 -1.425476 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.700822D+00 Symmetry=eg - MO Center= -9.6D-15, 2.8D-14, 6.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 2.050525 1 C d 1 85 2.050525 2 C d 1 - 46 -1.585746 1 C f 1 103 1.585746 2 C f 1 - 23 -0.999396 1 C d 1 80 -0.999396 2 C d 1 - 33 0.946082 1 C d 1 90 0.946082 2 C d 1 - 54 0.839960 1 C g 1 111 0.839960 2 C g 1 - - Vector 509 Occ=0.000000D+00 E= 7.700822D+00 Symmetry=eg - MO Center= -2.4D-14, 1.6D-14, 2.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.050525 1 C d -1 83 2.050525 2 C d -1 - 44 -1.585746 1 C f -1 101 1.585746 2 C f -1 - 21 -0.999396 1 C d -1 78 -0.999396 2 C d -1 - 31 0.946082 1 C d -1 88 0.946082 2 C d -1 - 52 0.839960 1 C g -1 109 0.839960 2 C g -1 - - Vector 510 Occ=0.000000D+00 E= 8.224867D+00 Symmetry=a1g - MO Center= -2.6D-14, 3.8D-14, 1.1D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.979556 1 C s 64 4.979556 2 C s - 122 -3.532573 3 Br s 197 -3.532573 4 Br s - 272 -3.532573 5 Br s 347 -3.532573 6 Br s - 422 -3.532573 7 Br s 497 -3.532573 8 Br s - 123 3.385848 3 Br s 198 3.385848 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.269808D+00 Symmetry=a2u - MO Center= -4.0D-15, 5.3D-14, -1.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -10.793843 1 C pz 73 -10.793843 2 C pz - 6 10.579782 1 C s 63 -10.579782 2 C s - 7 5.384860 1 C s 64 -5.384860 2 C s - 5 -4.079707 1 C s 62 4.079707 2 C s - 32 3.291371 1 C d 0 89 -3.291371 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.440940D+00 Symmetry=eg - MO Center= -9.5D-15, -7.4D-14, -5.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.712800 1 C px 71 -7.712800 2 C px - 198 6.128495 4 Br s 498 6.128495 8 Br s - 199 -5.364251 4 Br s 499 -5.364251 8 Br s - 197 -5.186413 4 Br s 497 -5.186413 8 Br s - 123 -4.754808 3 Br s 348 -4.754808 6 Br s - - Vector 513 Occ=0.000000D+00 E= 8.440940D+00 Symmetry=eg - MO Center= 3.4D-13, -7.1D-12, 2.9D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.712800 1 C py 72 -7.712800 2 C py - 273 -6.283477 5 Br s 423 -6.283477 7 Br s - 274 5.499907 5 Br s 424 5.499907 7 Br s - 272 5.317572 5 Br s 422 5.317572 7 Br s - 292 4.834531 5 Br py 442 -4.834531 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.536763D+00 Symmetry=a2u - MO Center= 2.2D-13, 4.4D-12, 1.8D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 19.757113 1 C s 63 -19.757113 2 C s - 5 -8.923624 1 C s 7 8.964003 1 C s - 62 8.923624 2 C s 64 -8.964003 2 C s - 13 -5.457777 1 C pz 70 -5.457777 2 C pz - 123 3.420375 3 Br s 198 3.420375 4 Br s - - Vector 515 Occ=0.000000D+00 E= 8.601230D+00 Symmetry=eu - MO Center= -1.2D-12, 3.6D-13, 6.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.764857 1 C px 71 7.764857 2 C px - 123 -6.819579 3 Br s 348 6.819579 6 Br s - 124 6.091012 3 Br s 349 -6.091012 6 Br s - 122 5.467193 3 Br s 347 -5.467193 6 Br s - 15 -5.245778 1 C py 72 -5.245778 2 C py - - Vector 516 Occ=0.000000D+00 E= 8.601230D+00 Symmetry=eu - MO Center= 3.4D-13, 2.7D-12, -3.5D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.764857 1 C py 72 7.764857 2 C py - 273 -6.566121 5 Br s 423 6.566121 7 Br s - 292 6.005177 5 Br py 442 6.005177 7 Br py - 274 5.864633 5 Br s 424 -5.864633 7 Br s - 14 5.245778 1 C px 71 5.245778 2 C px - - Vector 517 Occ=0.000000D+00 E= 9.058661D+00 Symmetry=a2u - MO Center= 1.7D-15, 5.2D-14, -1.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 3.613170 1 C s 62 -3.613170 2 C s - 13 -3.024095 1 C pz 70 -3.024095 2 C pz - 4 -2.873738 1 C s 61 2.873738 2 C s - 16 -2.712379 1 C pz 73 -2.712379 2 C pz - 27 2.231236 1 C d 0 84 -2.231236 2 C d 0 - - Vector 518 Occ=0.000000D+00 E= 9.193329D+00 Symmetry=a1g - MO Center= 4.2D-13, -3.0D-13, -2.4D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.460588 1 C s 63 -8.460588 2 C s - 5 8.046563 1 C s 62 8.046563 2 C s - 7 -5.139253 1 C s 64 -5.139253 2 C s - 4 -4.030071 1 C s 61 -4.030071 2 C s - 216 -2.466084 4 Br px 292 2.466084 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359058D+01 Symmetry=eg - MO Center= -2.7D-15, 7.6D-15, -1.1D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 2.125189 4 Br py 508 -2.125189 8 Br py - 282 -2.051171 5 Br px 432 2.051171 7 Br px - 211 -1.942902 4 Br py 511 1.942902 8 Br py - 285 1.875242 5 Br px 435 -1.875242 7 Br px - 134 1.341988 3 Br pz 359 -1.341988 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359058D+01 Symmetry=eg - MO Center= -2.3D-15, 4.1D-15, 1.1D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.724042 3 Br py 358 -1.724042 6 Br py - 132 1.700104 3 Br px 357 -1.700104 6 Br px - 136 -1.576128 3 Br py 361 1.576128 6 Br py - 135 -1.554222 3 Br px 360 1.554222 6 Br px - 209 1.185609 4 Br pz 509 -1.185609 8 Br pz - - Vector 521 Occ=0.000000D+00 E= 1.360682D+01 Symmetry=a1g - MO Center= 1.3D-15, 3.0D-15, 2.1D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.832222 3 Br pz 209 1.832222 4 Br pz - 284 1.832222 5 Br pz 359 -1.832222 6 Br pz - 434 -1.832222 7 Br pz 509 -1.832222 8 Br pz - 137 -1.688964 3 Br pz 212 -1.688964 4 Br pz - 287 -1.688964 5 Br pz 362 1.688964 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365246D+01 Symmetry=eu - MO Center= 1.6D-15, 1.8D-15, 1.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.873892 3 Br pz 359 1.873892 6 Br pz - 282 -1.762173 5 Br px 432 -1.762173 7 Br px - 137 -1.732470 3 Br pz 362 -1.732470 6 Br pz - 285 1.626293 5 Br px 435 1.626293 7 Br px - 208 1.510560 4 Br py 508 1.510560 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365246D+01 Symmetry=eu - MO Center= -3.3D-16, -7.3D-15, -7.4D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.804248 5 Br pz 434 1.804248 7 Br pz - 287 -1.668081 5 Br pz 437 -1.668081 7 Br pz - 209 -1.441429 4 Br pz 509 -1.441429 8 Br pz - 132 -1.410382 3 Br px 357 -1.410382 6 Br px - 212 1.332645 4 Br pz 512 1.332645 8 Br pz - - Vector 524 Occ=0.000000D+00 E= 1.366264D+01 Symmetry=a1u - MO Center= -3.3D-15, 4.3D-15, 3.3D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939344 4 Br py 282 1.939344 5 Br px - 432 1.939344 7 Br px 508 1.939344 8 Br py - 211 -1.797112 4 Br py 285 -1.797112 5 Br px - 435 -1.797112 7 Br px 511 -1.797112 8 Br py - 132 -1.419699 3 Br px 133 -1.419699 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368254D+01 Symmetry=eu - MO Center= -3.3D-15, 1.6D-14, 2.6D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.921324 5 Br px 432 1.921324 7 Br px - 285 -1.796483 5 Br px 435 -1.796483 7 Br px - 134 1.734867 3 Br pz 359 1.734867 6 Br pz - 137 -1.618875 3 Br pz 362 -1.618875 6 Br pz - 208 -1.474657 4 Br py 508 -1.474657 8 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368254D+01 Symmetry=eu - MO Center= 3.1D-13, -6.0D-13, 3.3D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.670390 5 Br pz 434 1.670390 7 Br pz - 133 1.578001 3 Br py 358 1.578001 6 Br py - 287 -1.558708 5 Br pz 437 -1.558708 7 Br pz - 136 -1.475313 3 Br py 208 1.482237 4 Br py - 361 -1.475313 6 Br py 508 1.482237 8 Br py - - Vector 527 Occ=0.000000D+00 E= 1.373747D+01 Symmetry=a2u - MO Center= 1.6D-15, 5.9D-15, 4.9D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.532442 1 C s 64 -3.532442 2 C s - 134 1.798042 3 Br pz 209 1.798042 4 Br pz - 284 1.798042 5 Br pz 359 1.798042 6 Br pz - 434 1.798042 7 Br pz 509 1.798042 8 Br pz - 137 -1.686720 3 Br pz 212 -1.686720 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374165D+01 Symmetry=a2g - MO Center= -3.2D-13, 1.8D-13, -3.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.959173 4 Br py 282 1.959173 5 Br px - 432 -1.959173 7 Br px 508 -1.959173 8 Br py - 211 -1.842482 4 Br py 285 -1.842482 5 Br px - 435 1.842482 7 Br px 511 1.842482 8 Br py - 132 -1.434214 3 Br px 133 -1.434214 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374242D+01 Symmetry=eg - MO Center= 1.1D-13, 3.8D-13, -2.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 2.102805 5 Br pz 434 -2.102805 7 Br pz - 287 -1.973134 5 Br pz 437 1.973134 7 Br pz - 134 -1.714208 3 Br pz 359 1.714208 6 Br pz - 137 1.608500 3 Br pz 362 -1.608500 6 Br pz - 208 1.428942 4 Br py 508 -1.428942 8 Br py - - Vector 530 Occ=0.000000D+00 E= 1.374242D+01 Symmetry=eg - MO Center= -1.3D-13, 3.7D-14, -7.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 2.203753 4 Br pz 509 -2.203753 8 Br pz - 212 -2.067857 4 Br pz 512 2.067857 8 Br pz - 134 -1.438412 3 Br pz 359 1.438412 6 Br pz - 282 -1.411463 5 Br px 432 1.411463 7 Br px - 137 1.349711 3 Br pz 362 -1.349711 6 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.412374D+01 Symmetry=a2u - MO Center= -1.8D-15, -1.8D-15, -1.4D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.967273 1 C s 64 1.967273 2 C s - 6 1.861661 1 C s 63 -1.861661 2 C s - 210 -1.868740 4 Br px 286 1.868740 5 Br py - 436 1.868740 7 Br py 510 -1.868740 8 Br px - 207 1.833539 4 Br px 283 -1.833539 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413019D+01 Symmetry=a1g - MO Center= -2.3D-14, -7.1D-14, -1.7D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.622198 1 C s 64 2.622198 2 C s - 6 -2.269693 1 C s 63 -2.269693 2 C s - 210 1.965247 4 Br px 286 -1.965247 5 Br py - 436 1.965247 7 Br py 510 -1.965247 8 Br px - 207 -1.903893 4 Br px 283 1.903893 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.419543D+01 Symmetry=eu - MO Center= 6.6D-14, 6.8D-14, 5.7D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.766028 5 Br s 425 -2.766028 7 Br s - 286 2.633916 5 Br py 436 2.633916 7 Br py - 283 -2.530012 5 Br py 433 -2.530012 7 Br py - 200 -2.209799 4 Br s 500 2.209799 8 Br s - 210 2.079267 4 Br px 510 2.079267 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.419543D+01 Symmetry=eu - MO Center= -3.7D-12, 2.2D-12, 5.5D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.872795 3 Br s 350 -2.872795 6 Br s - 135 2.051148 3 Br px 360 2.051148 6 Br px - 136 -1.985420 3 Br py 361 -1.985420 6 Br py - 132 -1.971938 3 Br px 357 -1.971938 6 Br px - 200 -1.918106 4 Br s 500 1.918106 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.422471D+01 Symmetry=eg - MO Center= 2.7D-13, 3.4D-13, 3.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.789140 4 Br px 510 2.789140 8 Br px - 200 2.739867 4 Br s 500 2.739867 8 Br s - 207 2.677719 4 Br px 507 -2.677719 8 Br px - 213 2.161117 4 Br px 513 -2.161117 8 Br px - 216 -2.072523 4 Br px 516 2.072523 8 Br px - - Vector 536 Occ=0.000000D+00 E= 1.422471D+01 Symmetry=eg - MO Center= 3.5D-12, -2.5D-12, -5.9D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.608541 3 Br s 350 2.608541 6 Br s - 286 -2.149951 5 Br py 436 2.149951 7 Br py - 275 -2.137048 5 Br s 425 -2.137048 7 Br s - 283 2.064099 5 Br py 433 -2.064099 7 Br py - 135 1.971269 3 Br px 360 -1.971269 6 Br px - - Vector 537 Occ=0.000000D+00 E= 2.804543D+01 Symmetry=a1g - MO Center= 2.8D-15, -1.2D-14, 2.0D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.419171 1 C s 63 4.419171 2 C s - 5 -3.986147 1 C s 62 -3.986147 2 C s - 4 3.746337 1 C s 61 3.746337 2 C s - 3 -3.632630 1 C s 60 -3.632630 2 C s - 2 1.468754 1 C s 59 1.468754 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.817040D+01 Symmetry=a2u - MO Center= 4.5D-15, 2.0D-15, 2.7D-14, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.946471 1 C s 63 -6.946471 2 C s - 5 -4.311862 1 C s 62 4.311862 2 C s - 4 3.785584 1 C s 61 -3.785584 2 C s - 3 -3.700282 1 C s 60 3.700282 2 C s - 7 3.601450 1 C s 64 -3.601450 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.922725D+01 Symmetry=a1g - MO Center= -6.7D-16, 2.4D-14, 1.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.003606 3 Br s 196 -5.003606 4 Br s - 271 -5.003606 5 Br s 346 -5.003606 6 Br s - 421 -5.003606 7 Br s 496 -5.003606 8 Br s - 120 4.935668 3 Br s 195 4.935668 4 Br s - 270 4.935668 5 Br s 345 4.935668 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.932937D+01 Symmetry=a2u - MO Center= -6.6D-11, 2.4D-11, 9.7D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.145065 3 Br s 196 -5.145065 4 Br s - 271 -5.145065 5 Br s 346 5.145065 6 Br s - 421 5.145065 7 Br s 496 5.145065 8 Br s - 120 5.048831 3 Br s 195 5.048831 4 Br s - 270 5.048831 5 Br s 345 -5.048831 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.938656D+01 Symmetry=eg - MO Center= -1.4D-12, -1.9D-11, 3.3D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.187314 5 Br s 421 -7.187314 7 Br s - 270 7.037470 5 Br s 420 7.037470 7 Br s - 121 4.787962 3 Br s 346 4.787962 6 Br s - 120 -4.688141 3 Br s 345 -4.688141 6 Br s - 272 4.436376 5 Br s 422 4.436376 7 Br s - - Vector 542 Occ=0.000000D+00 E= 2.938656D+01 Symmetry=eg - MO Center= 6.7D-11, -4.9D-12, 8.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -6.913928 4 Br s 496 -6.913928 8 Br s - 195 6.769785 4 Br s 495 6.769785 8 Br s - 121 5.534864 3 Br s 346 5.534864 6 Br s - 120 -5.419471 3 Br s 345 -5.419471 6 Br s - 197 4.267628 4 Br s 497 4.267628 8 Br s - - Vector 543 Occ=0.000000D+00 E= 2.950804D+01 Symmetry=eu - MO Center= 3.5D-14, -2.3D-14, 7.8D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.267516 3 Br s 346 7.267516 6 Br s - 120 7.071829 3 Br s 345 -7.071829 6 Br s - 196 4.852356 4 Br s 496 -4.852356 8 Br s - 195 -4.721701 4 Br s 495 4.721701 8 Br s - 122 4.552176 3 Br s 347 -4.552176 6 Br s - - Vector 544 Occ=0.000000D+00 E= 2.950804D+01 Symmetry=eu - MO Center= -6.8D-14, 1.7D-14, -7.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.997411 5 Br s 421 6.997411 7 Br s - 270 6.808998 5 Br s 420 -6.808998 7 Br s - 196 5.590295 4 Br s 496 -5.590295 8 Br s - 195 -5.439770 4 Br s 495 5.439770 8 Br s - 272 4.382990 5 Br s 422 -4.382990 7 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486109D+01 Symmetry=a1g - MO Center= 1.7D-14, -1.7D-15, 6.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.835613 3 Br s 194 5.835613 4 Br s - 269 5.835613 5 Br s 344 5.835613 6 Br s - 419 5.835613 7 Br s 494 5.835613 8 Br s - 120 -5.423294 3 Br s 195 -5.423294 4 Br s - 270 -5.423294 5 Br s 345 -5.423294 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.500201D+01 Symmetry=a2u - MO Center= -4.2D-15, 2.2D-14, -5.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.853747 3 Br s 194 5.853747 4 Br s - 269 5.853747 5 Br s 344 -5.853747 6 Br s - 419 -5.853747 7 Br s 494 -5.853747 8 Br s - 120 -5.459803 3 Br s 195 -5.459803 4 Br s - 270 -5.459803 5 Br s 345 5.459803 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.505495D+01 Symmetry=eg - MO Center= -3.8D-11, -5.5D-11, 9.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.676806 5 Br s 419 7.676806 7 Br s - 270 -7.169013 5 Br s 420 -7.169013 7 Br s - 119 -6.542203 3 Br s 344 -6.542203 6 Br s - 120 6.109460 3 Br s 345 6.109460 6 Br s - 271 4.686179 5 Br s 421 4.686179 7 Br s - - Vector 548 Occ=0.000000D+00 E= 9.505495D+01 Symmetry=eg - MO Center= 4.1D-13, 1.9D-13, 7.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.209349 4 Br s 494 8.209349 8 Br s - 195 -7.666330 4 Br s 495 -7.666330 8 Br s - 119 -5.087269 3 Br s 344 -5.087269 6 Br s - 196 5.011260 4 Br s 496 5.011260 8 Br s - 120 4.750765 3 Br s 345 4.750765 6 Br s - - Vector 549 Occ=0.000000D+00 E= 9.516592D+01 Symmetry=eu - MO Center= 2.9D-11, 6.0D-11, -9.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.162595 5 Br s 419 -8.162595 7 Br s - 270 -7.643845 5 Br s 420 7.643845 7 Br s - 194 -5.417496 4 Br s 494 5.417496 8 Br s - 195 5.073203 4 Br s 495 -5.073203 8 Br s - 271 5.028424 5 Br s 421 -5.028424 7 Br s - - Vector 550 Occ=0.000000D+00 E= 9.516592D+01 Symmetry=eu - MO Center= 8.1D-12, -4.5D-12, -8.6D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.840470 3 Br s 344 -7.840470 6 Br s - 120 -7.342191 3 Br s 345 7.342191 6 Br s - 194 -6.297560 4 Br s 494 6.297560 8 Br s - 195 5.897337 4 Br s 495 -5.897337 8 Br s - 121 4.829984 3 Br s 346 -4.829984 6 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472216D+02 Symmetry=a1g - MO Center= -2.7D-15, -2.9D-15, -1.9D-11, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.167799 1 C s 59 6.167799 2 C s - 1 -5.446090 1 C s 58 -5.446090 2 C s - 6 2.002176 1 C s 63 2.002176 2 C s - 5 -1.760651 1 C s 62 -1.760651 2 C s - 3 -1.736352 1 C s 60 -1.736352 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472737D+02 Symmetry=a2u - MO Center= 1.6D-16, 4.7D-16, 1.9D-11, r^2= 6.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169624 1 C s 59 -6.169624 2 C s - 1 -5.446863 1 C s 58 5.446863 2 C s - 6 3.077890 1 C s 63 -3.077890 2 C s - 5 -1.872563 1 C s 62 1.872563 2 C s - 3 -1.735422 1 C s 60 1.735422 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217773D+02 Symmetry=a1g - MO Center= -2.5D-11, 1.1D-11, 2.2D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.471840 3 Br s 194 -4.471840 4 Br s - 269 -4.471840 5 Br s 344 -4.471840 6 Br s - 419 -4.471840 7 Br s 494 -4.471840 8 Br s - 118 4.314618 3 Br s 193 4.314618 4 Br s - 268 4.314618 5 Br s 343 4.314618 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219119D+02 Symmetry=a2u - MO Center= -2.3D-10, 1.2D-10, -2.1D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.485878 3 Br s 194 -4.485878 4 Br s - 269 -4.485878 5 Br s 344 4.485878 6 Br s - 419 4.485878 7 Br s 494 4.485878 8 Br s - 118 4.320951 3 Br s 193 4.320951 4 Br s - 268 4.320951 5 Br s 343 -4.320951 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219599D+02 Symmetry=eg - MO Center= 8.9D-12, 1.5D-11, -6.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.111088 5 Br s 419 -6.111088 7 Br s - 268 5.883044 5 Br s 418 5.883044 7 Br s - 194 4.552569 4 Br s 494 4.552569 8 Br s - 193 -4.382684 4 Br s 493 -4.382684 8 Br s - 270 4.326927 5 Br s 420 4.326927 7 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219599D+02 Symmetry=eg - MO Center= 2.2D-10, -1.3D-10, -1.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.156666 3 Br s 344 -6.156666 6 Br s - 118 5.926920 3 Br s 343 5.926921 6 Br s - 194 4.428050 4 Br s 494 4.428050 8 Br s - 120 4.359197 3 Br s 345 4.359197 6 Br s - 193 -4.262810 4 Br s 493 -4.262810 8 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220642D+02 Symmetry=eu - MO Center= 6.9D-12, -1.8D-11, -4.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -5.812077 3 Br s 344 5.812077 6 Br s - 118 5.588022 3 Br s 343 -5.588022 6 Br s - 269 5.155773 5 Br s 419 -5.155773 7 Br s - 268 -4.957018 5 Br s 418 4.957018 7 Br s - 120 4.126791 3 Br s 345 -4.126791 6 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220642D+02 Symmetry=eu - MO Center= 1.8D-11, 6.9D-12, -1.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.332291 4 Br s 494 6.332291 8 Br s - 193 6.088181 4 Br s 493 -6.088181 8 Br s - 195 4.496162 4 Br s 495 -4.496162 8 Br s - 192 -3.891049 4 Br s 492 3.891049 8 Br s - 269 3.734522 5 Br s 419 -3.734522 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819214D+03 Symmetry=a1g - MO Center= -6.7D-16, -6.1D-15, -4.1D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775772 3 Br s 191 3.775772 4 Br s - 266 3.775772 5 Br s 341 3.775772 6 Br s - 416 3.775772 7 Br s 491 3.775772 8 Br s - 117 -2.899750 3 Br s 192 -2.899750 4 Br s - 267 -2.899750 5 Br s 342 -2.899750 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819465D+03 Symmetry=a2u - MO Center= 5.8D-16, -1.2D-15, -9.8D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776392 3 Br s 191 3.776392 4 Br s - 266 3.776392 5 Br s 341 -3.776392 6 Br s - 416 -3.776392 7 Br s 491 -3.776392 8 Br s - 117 -2.901259 3 Br s 192 -2.901259 4 Br s - 267 -2.901259 5 Br s 342 2.901259 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819552D+03 Symmetry=eg - MO Center= 3.7D-12, -5.3D-11, 7.2D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 -4.805318 5 Br s 416 -4.805318 7 Br s - 191 4.421526 4 Br s 491 4.421526 8 Br s - 267 3.692197 5 Br s 417 3.692197 7 Br s - 268 -3.495492 5 Br s 418 -3.495492 7 Br s - 192 -3.397308 4 Br s 492 -3.397308 8 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819552D+03 Symmetry=eg - MO Center= -1.2D-14, 1.0D-14, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.327121 3 Br s 341 5.327121 6 Br s - 117 -4.093127 3 Br s 342 -4.093127 6 Br s - 118 3.875063 3 Br s 343 3.875063 6 Br s - 119 -3.534088 3 Br s 344 -3.534088 6 Br s - 115 -3.193686 3 Br s 340 -3.193686 6 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819744D+03 Symmetry=eu - MO Center= 1.6D-11, 6.7D-12, 6.6D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.078618 3 Br s 341 -5.078618 6 Br s - 191 -3.972922 4 Br s 491 3.972922 8 Br s - 117 -3.903253 3 Br s 342 3.903253 6 Br s - 118 3.698017 3 Br s 343 -3.698017 6 Br s - 119 -3.376973 3 Br s 344 3.376973 6 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819744D+03 Symmetry=eu - MO Center= -2.0D-11, 4.7D-11, -7.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.225909 5 Br s 416 -5.225909 7 Br s - 267 -4.016456 5 Br s 417 4.016456 7 Br s - 268 3.805268 5 Br s 418 -3.805268 7 Br s - 191 -3.570515 4 Br s 491 3.570515 8 Br s - 269 -3.474913 5 Br s 419 3.474913 7 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=eu + MO Center= -5.6D-17, 3.5D-16, 6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512563 5 Br s 255 0.512563 7 Br s + 111 0.483580 4 Br s 303 -0.483580 8 Br s + 63 0.028983 3 Br s 207 -0.028983 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=eu + MO Center= -5.6D-17, -8.3D-17, -5.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312662 4 Br s 303 0.312662 8 Br s + 159 -0.262462 5 Br s 255 0.262462 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=a1g + MO Center= 5.6D-17, -5.6D-16, -2.8D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=a2u + MO Center= 0.0D+00, 5.6D-17, 5.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=eg + MO Center= -1.1D-16, -2.8D-17, 3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.574054 4 Br s 303 0.574054 8 Br s + 63 -0.326432 3 Br s 207 -0.326432 6 Br s + 159 -0.247622 5 Br s 255 -0.247622 7 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837882D+02 Symmetry=eg + MO Center= 2.9D-16, 1.4D-17, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.519896 5 Br s 255 -0.519896 7 Br s + 63 0.474394 3 Br s 207 0.474394 6 Br s + 111 0.045501 4 Br s 303 0.045501 8 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280930D+01 Symmetry=eu + MO Center= 1.1D-16, -1.8D-16, -5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534397 5 Br s 256 0.534397 7 Br s + 112 0.504319 4 Br s 304 -0.504319 8 Br s + 159 0.167586 5 Br s 255 -0.167586 7 Br s + 111 -0.158153 4 Br s 303 0.158153 8 Br s + 64 0.030078 3 Br s 208 -0.030078 6 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280930D+01 Symmetry=eu + MO Center= 3.1D-16, 3.3D-16, 5.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599703 3 Br s 208 -0.599703 6 Br s + 112 -0.325900 4 Br s 304 0.325900 8 Br s + 160 -0.273803 5 Br s 256 0.273803 7 Br s + 63 -0.188066 3 Br s 207 0.188066 6 Br s + 111 0.102202 4 Br s 303 -0.102202 8 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280930D+01 Symmetry=a1g + MO Center= -1.1D-16, 1.9D-16, 2.5D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280929D+01 Symmetry=a2u + MO Center= -3.9D-16, -4.2D-17, -5.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280929D+01 Symmetry=eg + MO Center= 1.7D-16, -2.2D-16, 6.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.600436 5 Br s 256 0.600436 7 Br s + 64 -0.302558 3 Br s 208 -0.302558 6 Br s + 112 -0.297878 4 Br s 304 -0.297878 8 Br s + 159 -0.188303 5 Br s 255 -0.188303 7 Br s + 63 0.094886 3 Br s 207 0.094886 6 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280929D+01 Symmetry=eg + MO Center= -1.1D-16, -9.7D-17, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -0.521344 4 Br s 304 -0.521344 8 Br s + 64 0.518642 3 Br s 208 0.518642 6 Br s + 111 0.163499 4 Br s 303 0.163499 8 Br s + 63 -0.162652 3 Br s 207 -0.162652 6 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658265D+01 Symmetry=a1g + MO Center= -3.3D-16, -1.4D-16, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365299 4 Br px 166 -0.365299 5 Br py + 262 0.365299 7 Br py 309 -0.365299 8 Br px + 69 -0.267417 3 Br px 70 0.267417 3 Br py + 213 0.267417 6 Br px 214 -0.267417 6 Br py + 71 0.146473 3 Br pz 119 0.146473 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658264D+01 Symmetry=eu + MO Center= 3.3D-16, -1.5D-16, -8.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377853 3 Br px 70 -0.377927 3 Br py + 213 0.377853 6 Br px 214 -0.377927 6 Br py + 117 0.280394 4 Br px 309 0.280394 8 Br px + 166 -0.235345 5 Br py 262 -0.235345 7 Br py + 71 -0.206234 3 Br pz 215 -0.206234 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.658264D+01 Symmetry=eu + MO Center= 3.3D-16, 7.8D-16, -1.2D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.460172 5 Br py 262 0.460172 7 Br py + 117 0.434194 4 Br px 309 0.434194 8 Br px + 167 -0.183798 5 Br pz 263 -0.183798 7 Br pz + 119 0.173410 4 Br pz 311 0.173410 8 Br pz + 165 0.122810 5 Br px 261 0.122810 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.658264D+01 Symmetry=a2u + MO Center= 1.3D-08, -2.5D-09, 2.4D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365841 4 Br px 166 -0.365841 5 Br py + 262 -0.365841 7 Br py 309 0.365841 8 Br px + 69 -0.267814 3 Br px 70 0.267814 3 Br py + 213 -0.267814 6 Br px 214 0.267814 6 Br py + 71 0.145039 3 Br pz 119 0.145039 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658263D+01 Symmetry=eg + MO Center= -1.3D-08, 3.3D-09, -2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.451922 4 Br px 309 -0.451922 8 Br px + 69 0.324677 3 Br px 70 -0.325237 3 Br py + 213 -0.324677 6 Br px 214 0.325237 6 Br py + 119 0.179360 4 Br pz 311 -0.179360 8 Br pz + 71 -0.176138 3 Br pz 215 0.176138 6 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.658263D+01 Symmetry=eg + MO Center= -1.9D-10, -7.7D-10, 4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.517255 5 Br py 262 -0.517255 7 Br py + 117 0.251772 4 Br px 309 -0.251772 8 Br px + 167 -0.205247 5 Br pz 263 0.205247 7 Br pz + 69 -0.194946 3 Br px 70 0.194009 3 Br py + 213 0.194946 6 Br px 214 -0.194009 6 Br py + + Vector 19 Occ=2.000000D+00 E=-5.657860D+01 Symmetry=a1g + MO Center= 1.1D-16, 1.4D-16, -2.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378203 3 Br pz 119 0.378203 4 Br pz + 167 0.378203 5 Br pz 215 -0.378203 6 Br pz + 263 -0.378203 7 Br pz 311 -0.378203 8 Br pz + 117 -0.141506 4 Br px 166 0.141506 5 Br py + 262 -0.141506 7 Br py 309 0.141506 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657860D+01 Symmetry=eu + MO Center= 5.6D-16, -1.7D-16, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.531847 3 Br pz 215 0.531847 6 Br pz + 119 -0.289138 4 Br pz 311 -0.289138 8 Br pz + 167 -0.242709 5 Br pz 263 -0.242709 7 Br pz + 69 0.147213 3 Br px 213 0.147213 6 Br px + 70 -0.143223 3 Br py 214 -0.143223 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657860D+01 Symmetry=eu + MO Center= 0.0D+00, -2.8D-16, -3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473996 5 Br pz 263 -0.473996 7 Br pz + 119 0.447190 4 Br pz 311 0.447190 8 Br pz + 166 -0.170181 5 Br py 262 -0.170181 7 Br py + 117 -0.158918 4 Br px 309 -0.158918 8 Br px + 118 -0.074094 4 Br py 310 -0.074094 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -1.5D-16, -5.6D-16, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.525369 5 Br pz 263 -0.525369 7 Br pz + 71 -0.352880 3 Br pz 215 0.352880 6 Br pz + 166 0.194290 5 Br py 262 -0.194290 7 Br py + 119 -0.172489 4 Br pz 311 0.172489 8 Br pz + 69 -0.097775 3 Br px 213 0.097775 6 Br px + + Vector 23 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -4.4D-16, -1.2D-16, 2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.507057 4 Br pz 311 -0.507057 8 Br pz + 71 -0.402908 3 Br pz 215 0.402908 6 Br pz + 117 -0.187378 4 Br px 309 0.187378 8 Br px + 70 0.111067 3 Br py 214 -0.111067 6 Br py + 69 -0.107314 3 Br px 213 0.107314 6 Br px + + Vector 24 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=a2u + MO Center= -1.1D-16, 4.2D-16, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378772 3 Br pz 119 0.378772 4 Br pz + 167 0.378772 5 Br pz 215 0.378772 6 Br pz + 263 0.378772 7 Br pz 311 0.378772 8 Br pz + 117 -0.140102 4 Br px 166 0.140102 5 Br py + 262 0.140102 7 Br py 309 -0.140102 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=eu + MO Center= 2.5D-16, 9.7D-17, -3.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.403820 3 Br px 70 0.402453 3 Br py + 213 0.403820 6 Br px 214 0.402453 6 Br py + 118 0.295206 4 Br py 310 0.295206 8 Br py + 165 0.246891 5 Br px 261 0.246891 7 Br px + 117 -0.095797 4 Br px 309 -0.095797 8 Br px + + Vector 26 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=eu + MO Center= 5.6D-17, -1.7D-16, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493056 5 Br px 261 -0.493056 7 Br px + 118 0.465740 4 Br py 310 0.465740 8 Br py + 166 0.123052 5 Br py 262 0.123052 7 Br py + 117 -0.113999 4 Br px 309 -0.113999 8 Br px + 71 0.052622 3 Br pz 215 0.052622 6 Br pz + + Vector 27 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=eg + MO Center= 1.8D-14, -1.0D-15, -6.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.543978 5 Br px 261 -0.543978 7 Br px + 69 0.267198 3 Br px 213 -0.267198 6 Br px + 70 0.264878 3 Br py 214 -0.264878 6 Br py + 118 -0.179924 4 Br py 310 0.179924 8 Br py + 166 -0.145329 5 Br py 262 0.145329 7 Br py + + Vector 28 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=eg + MO Center= -4.4D-16, -7.8D-15, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.524004 4 Br py 310 -0.524004 8 Br py + 70 0.307144 3 Br py 214 -0.307144 6 Br py + 69 0.305129 3 Br px 213 -0.305129 6 Br px + 117 -0.139674 4 Br px 309 0.139674 8 Br px + 165 -0.105079 5 Br px 261 0.105079 7 Br px + + Vector 29 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=a2g + MO Center= 0.0D+00, 1.9D-16, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657854D+01 Symmetry=a1u + MO Center= -5.6D-17, 1.1D-16, 3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049079D+01 Symmetry=a1g + MO Center= -4.0D-17, 3.4D-17, 6.4D-11, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430402 1 C s 33 0.430402 2 C s + 1 0.331284 1 C s 32 0.331284 2 C s + 3 0.025087 1 C s 34 0.025087 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049056D+01 Symmetry=a2u + MO Center= -1.3D-17, 6.8D-18, -6.4D-11, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430347 1 C s 33 -0.430347 2 C s + 1 0.331326 1 C s 32 -0.331326 2 C s + 5 0.031993 1 C s 36 -0.031993 2 C s + 4 -0.025624 1 C s 35 0.025624 2 C s + 3 0.025344 1 C s 34 -0.025344 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835630D+00 Symmetry=eu + MO Center= -1.1D-10, 6.4D-10, -1.1D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303916 5 Br s 257 0.303916 7 Br s + 113 0.286732 4 Br s 305 -0.286732 8 Br s + 162 -0.259851 5 Br s 258 0.259851 7 Br s + 160 0.258246 5 Br s 256 -0.258246 7 Br s + 114 0.245159 4 Br s 306 -0.245159 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835630D+00 Symmetry=eu + MO Center= -2.8D-17, -4.2D-16, -4.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341011 3 Br s 209 -0.341011 6 Br s + 66 0.291568 3 Br s 210 -0.291568 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185386 4 Br s 305 0.185386 8 Br s + 114 -0.158507 4 Br s 306 0.158507 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835626D+00 Symmetry=a1g + MO Center= 4.4D-10, 4.9D-10, 6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206436 3 Br s 114 0.206436 4 Br s + 162 0.206436 5 Br s 210 0.206436 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835624D+00 Symmetry=eg + MO Center= -7.5D-10, -5.2D-10, -1.2D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.338230 3 Br s 209 0.338230 6 Br s + 66 0.289645 3 Br s 210 0.289645 6 Br s + 64 -0.287547 3 Br s 208 -0.287547 6 Br s + 113 -0.208778 4 Br s 305 -0.208778 8 Br s + 114 -0.178788 4 Br s 306 -0.178788 8 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835624D+00 Symmetry=eg + MO Center= 1.6D-09, 8.8D-10, 1.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.315815 5 Br s 257 0.315815 7 Br s + 113 -0.270016 4 Br s 162 0.270450 5 Br s + 258 0.270450 7 Br s 305 -0.270016 8 Br s + 160 -0.268491 5 Br s 256 -0.268491 7 Br s + 114 -0.231229 4 Br s 306 -0.231229 8 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835624D+00 Symmetry=a2u + MO Center= -1.1D-09, -1.5D-09, -5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241369 3 Br s 113 0.241369 4 Br s + 161 0.241369 5 Br s 209 -0.241369 6 Br s + 257 -0.241369 7 Br s 305 -0.241369 8 Br s + 66 0.206624 3 Br s 114 0.206624 4 Br s + 162 0.206624 5 Br s 210 -0.206624 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646530D+00 Symmetry=eu + MO Center= 1.1D-16, -2.8D-16, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.490322 5 Br py 265 0.490322 7 Br py + 120 0.462603 4 Br px 312 0.462603 8 Br px + 170 -0.194891 5 Br pz 266 -0.194891 7 Br pz + 166 -0.192554 5 Br py 262 -0.192554 7 Br py + 122 0.183873 4 Br pz 314 0.183873 8 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646530D+00 Symmetry=eu + MO Center= -6.9D-09, -1.1D-08, -3.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402754 3 Br px 73 -0.402754 3 Br py + 216 0.402754 6 Br px 217 -0.402754 6 Br py + 120 0.299092 4 Br px 312 0.299092 8 Br px + 169 -0.251082 5 Br py 265 -0.251082 7 Br py + 74 -0.218679 3 Br pz 218 -0.218679 6 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646530D+00 Symmetry=eg + MO Center= 1.0D-08, 3.2D-09, -6.3D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.548594 5 Br py 265 -0.548594 7 Br py + 120 0.317779 4 Br px 312 -0.317779 8 Br px + 170 -0.218048 5 Br pz 266 0.218048 7 Br pz + 166 -0.215436 5 Br py 262 0.215436 7 Br py + 72 -0.168966 3 Br px 73 0.168969 3 Br py + + Vector 42 Occ=2.000000D+00 E=-6.646530D+00 Symmetry=eg + MO Center= -2.0D-09, 6.4D-09, 9.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.449992 4 Br px 312 -0.449992 8 Br px + 72 0.366173 3 Br px 73 -0.366172 3 Br py + 216 -0.366173 6 Br px 217 0.366172 6 Br py + 74 -0.198813 3 Br pz 218 0.198813 6 Br pz + 122 0.178857 4 Br pz 314 -0.178857 8 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.646529D+00 Symmetry=a1g + MO Center= -1.3D-09, 1.1D-09, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389508 4 Br px 169 -0.389508 5 Br py + 265 0.389508 7 Br py 312 -0.389508 8 Br px + 72 -0.285140 3 Br px 73 0.285140 3 Br py + 216 0.285140 6 Br px 217 -0.285140 6 Br py + 74 0.154834 3 Br pz 122 0.154834 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646528D+00 Symmetry=a2u + MO Center= 1.9D-16, -7.5D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389532 4 Br px 169 -0.389532 5 Br py + 265 -0.389532 7 Br py 312 0.389532 8 Br px + 72 -0.285157 3 Br px 73 0.285157 3 Br py + 216 -0.285157 6 Br px 217 0.285157 6 Br py + 74 0.154840 3 Br pz 122 0.154840 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633561D+00 Symmetry=eu + MO Center= 2.5D-16, -8.3D-17, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.570025 3 Br pz 218 0.570025 6 Br pz + 122 -0.309899 4 Br pz 314 -0.309899 8 Br pz + 170 -0.260126 5 Br pz 266 -0.260126 7 Br pz + 71 -0.223784 3 Br pz 215 -0.223784 6 Br pz + 72 0.154814 3 Br px 73 -0.154757 3 Br py + + Vector 46 Occ=2.000000D+00 E=-6.633561D+00 Symmetry=eu + MO Center= 5.6D-16, 8.3D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.508024 5 Br pz 266 -0.508024 7 Br pz + 122 0.479288 4 Br pz 314 0.479288 8 Br pz + 167 0.199443 5 Br pz 263 0.199443 7 Br pz + 119 -0.188162 4 Br pz 169 -0.188348 5 Br py + 265 -0.188348 7 Br py 311 -0.188162 8 Br pz + + Vector 47 Occ=2.000000D+00 E=-6.633561D+00 Symmetry=eg + MO Center= 5.6D-16, -2.2D-16, 7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 122 0.530413 4 Br pz 314 -0.530413 8 Br pz + 170 -0.447791 5 Br pz 266 0.447791 7 Br pz + 119 -0.208230 4 Br pz 311 0.208230 8 Br pz + 120 -0.196485 4 Br px 312 0.196485 8 Br px + 167 0.175794 5 Br pz 263 -0.175794 7 Br pz + + Vector 48 Occ=2.000000D+00 E=-6.633561D+00 Symmetry=eg + MO Center= 1.6D-09, -2.2D-09, 2.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.564766 3 Br pz 218 -0.564766 6 Br pz + 170 -0.353936 5 Br pz 266 0.353936 7 Br pz + 71 -0.221717 3 Br pz 215 0.221717 6 Br pz + 122 -0.210830 4 Br pz 314 0.210830 8 Br pz + 72 0.153093 3 Br px 73 -0.153535 3 Br py + + Vector 49 Occ=2.000000D+00 E=-6.633560D+00 Symmetry=a1g + MO Center= -3.3D-16, -1.9D-16, -1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403556 3 Br pz 122 0.403556 4 Br pz + 170 0.403556 5 Br pz 218 -0.403556 6 Br pz + 266 -0.403556 7 Br pz 314 -0.403556 8 Br pz + 71 -0.158433 3 Br pz 119 -0.158433 4 Br pz + 167 -0.158433 5 Br pz 215 0.158433 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633559D+00 Symmetry=a2u + MO Center= -1.6D-09, 2.2D-09, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403601 3 Br pz 122 0.403601 4 Br pz + 170 0.403601 5 Br pz 218 0.403601 6 Br pz + 266 0.403601 7 Br pz 314 0.403601 8 Br pz + 71 -0.158446 3 Br pz 119 -0.158446 4 Br pz + 167 -0.158446 5 Br pz 215 -0.158446 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633407D+00 Symmetry=a2g + MO Center= 3.6D-16, 1.1D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633407D+00 Symmetry=a1u + MO Center= 8.2D-15, 5.9D-15, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633406D+00 Symmetry=eu + MO Center= -1.7D-14, 1.4D-14, -1.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525689 5 Br px 264 -0.525689 7 Br px + 121 0.495972 4 Br py 313 0.495972 8 Br py + 165 0.206376 5 Br px 261 0.206376 7 Br px + 118 -0.194710 4 Br py 310 -0.194710 8 Br py + 169 0.140730 5 Br py 265 0.140730 7 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633406D+00 Symmetry=eu + MO Center= -3.7D-14, -4.4D-14, -8.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431785 3 Br px 73 0.431765 3 Br py + 216 0.431785 6 Br px 217 0.431765 6 Br py + 121 0.320590 4 Br py 313 0.320590 8 Br py + 168 0.269104 5 Br px 264 0.269104 7 Br px + 69 -0.169511 3 Br px 70 -0.169503 3 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633406D+00 Symmetry=eg + MO Center= -1.2D-14, -4.4D-14, 1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.511075 4 Br py 313 -0.511075 8 Br py + 72 0.374865 3 Br px 73 0.374333 3 Br py + 216 -0.374865 6 Br px 217 -0.374333 6 Br py + 118 -0.200638 4 Br py 310 0.200638 8 Br py + 69 -0.147166 3 Br px 70 -0.146956 3 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633406D+00 Symmetry=eg + MO Center= 8.5D-14, -2.2D-14, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.590563 5 Br px 264 -0.590563 7 Br px + 121 -0.295917 4 Br py 313 0.295917 8 Br py + 165 -0.231844 5 Br px 261 0.231844 7 Br px + 72 0.215357 3 Br px 73 0.216280 3 Br py + 216 -0.215357 6 Br px 217 -0.216280 6 Br py + + Vector 57 Occ=2.000000D+00 E=-2.727819D+00 Symmetry=a1g + MO Center= 2.8D-17, -2.2D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278971 3 Br d -2 228 0.278971 6 Br d -2 + 136 -0.241596 4 Br d 2 184 0.241596 5 Br d 2 + 280 0.241596 7 Br d 2 328 -0.241596 8 Br d 2 + 135 0.207544 4 Br d 1 181 0.207544 5 Br d -1 + 277 0.207544 7 Br d -1 327 0.207544 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727818D+00 Symmetry=a2u + MO Center= 2.2D-16, -1.7D-16, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279113 3 Br d -2 228 -0.279113 6 Br d -2 + 136 -0.241719 4 Br d 2 184 0.241719 5 Br d 2 + 280 -0.241719 7 Br d 2 328 0.241719 8 Br d 2 + 135 0.207183 4 Br d 1 181 0.207183 5 Br d -1 + 277 -0.207183 7 Br d -1 327 -0.207183 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727788D+00 Symmetry=eg + MO Center= -1.7D-16, -5.6D-16, -7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.319716 5 Br d 2 280 0.319716 7 Br d 2 + 181 0.276126 5 Br d -1 277 0.276126 7 Br d -1 + 136 0.264171 4 Br d 2 328 0.264171 8 Br d 2 + 135 -0.227918 4 Br d 1 327 -0.227918 8 Br d 1 + 180 -0.183811 5 Br d -2 276 -0.183811 7 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.727788D+00 Symmetry=eg + MO Center= 4.5D-08, -2.7D-08, -6.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.388628 3 Br d -2 228 0.388628 6 Br d -2 + 136 0.215880 4 Br d 2 328 0.215880 8 Br d 2 + 85 -0.213038 3 Br d -1 87 -0.212910 3 Br d 1 + 229 -0.213038 6 Br d -1 231 -0.212910 6 Br d 1 + 135 -0.187137 4 Br d 1 327 -0.187137 8 Br d 1 + + Vector 61 Occ=2.000000D+00 E=-2.727787D+00 Symmetry=eu + MO Center= -2.0D-08, -1.3D-08, -4.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.304132 5 Br d 2 280 -0.304132 7 Br d 2 + 136 0.287047 4 Br d 2 328 -0.287047 8 Br d 2 + 181 0.262482 5 Br d -1 277 -0.262482 7 Br d -1 + 135 -0.247660 4 Br d 1 327 0.247660 8 Br d 1 + 180 -0.174562 5 Br d -2 276 0.174562 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727787D+00 Symmetry=eu + MO Center= -2.5D-08, 3.9D-08, 7.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.393468 3 Br d -2 228 -0.393468 6 Br d -2 + 85 -0.215564 3 Br d -1 87 -0.215519 3 Br d 1 + 229 0.215564 6 Br d -1 231 0.215519 6 Br d 1 + 136 0.184426 4 Br d 2 328 -0.184426 8 Br d 2 + 86 0.162438 3 Br d 0 230 -0.162438 6 Br d 0 + + Vector 63 Occ=2.000000D+00 E=-2.724078D+00 Symmetry=a1g + MO Center= -1.0D-08, -2.3D-09, -1.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266441 4 Br d 1 181 0.266441 5 Br d -1 + 277 0.266441 7 Br d -1 327 0.266441 8 Br d 1 + 86 -0.215048 3 Br d 0 134 -0.215048 4 Br d 0 + 182 -0.215048 5 Br d 0 230 -0.215048 6 Br d 0 + 278 -0.215048 7 Br d 0 326 -0.215048 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724070D+00 Symmetry=a2u + MO Center= -1.3D-08, -2.8D-09, 1.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266774 4 Br d 1 181 0.266774 5 Br d -1 + 277 -0.266774 7 Br d -1 327 -0.266774 8 Br d 1 + 86 -0.214788 3 Br d 0 134 -0.214788 4 Br d 0 + 182 -0.214788 5 Br d 0 230 0.214788 6 Br d 0 + 278 0.214788 7 Br d 0 326 0.214788 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724061D+00 Symmetry=eu + MO Center= -2.9D-08, 1.8D-08, -4.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.333408 5 Br d -1 277 0.333408 7 Br d -1 + 135 0.314317 4 Br d 1 327 -0.314317 8 Br d 1 + 182 0.270963 5 Br d 0 278 -0.270963 7 Br d 0 + 134 -0.255621 4 Br d 0 326 0.255621 8 Br d 0 + 184 0.139758 5 Br d 2 280 -0.139758 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724061D+00 Symmetry=eu + MO Center= -3.8D-09, -2.6D-08, -1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.304024 3 Br d 0 230 -0.304024 6 Br d 0 + 85 0.274298 3 Br d -1 87 0.274819 3 Br d 1 + 229 -0.274298 6 Br d -1 231 -0.274819 6 Br d 1 + 135 0.205504 4 Br d 1 327 -0.205504 8 Br d 1 + 84 0.175187 3 Br d -2 228 -0.175187 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724057D+00 Symmetry=eg + MO Center= 5.0D-08, 2.1D-08, 6.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.362647 4 Br d 1 327 0.362647 8 Br d 1 + 134 -0.293002 4 Br d 0 326 -0.293002 8 Br d 0 + 86 0.214437 3 Br d 0 230 0.214437 6 Br d 0 + 87 0.202369 3 Br d 1 231 0.202369 6 Br d 1 + 85 0.184968 3 Br d -1 229 0.184968 6 Br d -1 + + Vector 68 Occ=2.000000D+00 E=-2.724057D+00 Symmetry=eg + MO Center= 6.6D-09, -7.2D-09, 3.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.362610 5 Br d -1 277 0.362610 7 Br d -1 + 182 -0.292970 5 Br d 0 278 -0.292970 7 Br d 0 + 86 0.214524 3 Br d 0 230 0.214524 6 Br d 0 + 85 0.202444 3 Br d -1 229 0.202444 6 Br d -1 + 87 0.185050 3 Br d 1 231 0.185050 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.723944D+00 Symmetry=eg + MO Center= 1.6D-11, 5.0D-12, 4.7D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.383784 5 Br d -2 276 0.383784 7 Br d -2 + 132 0.333931 4 Br d -2 324 0.333931 8 Br d -2 + 184 0.229814 5 Br d 2 280 0.229814 7 Br d 2 + 136 -0.205111 4 Br d 2 328 -0.205111 8 Br d 2 + 183 0.169178 5 Br d 1 279 0.169178 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.723944D+00 Symmetry=eg + MO Center= 2.2D-11, 1.1D-11, 4.3D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.484410 3 Br d 2 232 0.484410 6 Br d 2 + 132 -0.258596 4 Br d -2 324 -0.258596 8 Br d -2 + 180 0.176328 5 Br d -2 276 0.176328 7 Br d -2 + 87 0.134089 3 Br d 1 231 0.134089 6 Br d 1 + 136 0.132680 4 Br d 2 328 0.132680 8 Br d 2 + + Vector 71 Occ=2.000000D+00 E=-2.723944D+00 Symmetry=eu + MO Center= 2.0D-11, -1.7D-13, 7.0D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374868 5 Br d -2 276 -0.374868 7 Br d -2 + 132 0.353877 4 Br d -2 324 -0.353877 8 Br d -2 + 184 0.221019 5 Br d 2 280 -0.221019 7 Br d 2 + 136 -0.209746 4 Br d 2 328 0.209746 8 Br d 2 + 183 0.162769 5 Br d 1 279 -0.162769 7 Br d 1 + + Vector 72 Occ=2.000000D+00 E=-2.723944D+00 Symmetry=eu + MO Center= 1.2D-11, 7.5D-12, -1.3D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.488723 3 Br d 2 232 -0.488723 6 Br d 2 + 132 -0.233138 4 Br d -2 324 0.233138 8 Br d -2 + 180 0.197627 5 Br d -2 276 -0.197627 7 Br d -2 + 87 0.132907 3 Br d 1 231 -0.132907 6 Br d 1 + 85 -0.131904 3 Br d -1 229 0.131904 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723919D+00 Symmetry=a1u + MO Center= 1.1D-11, 2.2D-12, -5.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346174 3 Br d 2 232 -0.346174 6 Br d 2 + 132 0.299796 4 Br d -2 180 -0.299796 5 Br d -2 + 276 0.299796 7 Br d -2 324 -0.299796 8 Br d -2 + 136 -0.173087 4 Br d 2 184 -0.173087 5 Br d 2 + 280 0.173087 7 Br d 2 328 0.173087 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723916D+00 Symmetry=a2g + MO Center= 1.4D-12, 1.1D-12, 5.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346221 3 Br d 2 232 0.346221 6 Br d 2 + 132 0.299836 4 Br d -2 180 -0.299836 5 Br d -2 + 276 -0.299836 7 Br d -2 324 0.299836 8 Br d -2 + 136 -0.173110 4 Br d 2 184 -0.173110 5 Br d 2 + 280 -0.173110 7 Br d 2 328 -0.173110 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713215D+00 Symmetry=eu + MO Center= -5.6D-17, -1.1D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410150 5 Br d 1 279 -0.410150 7 Br d 1 + 133 0.385967 4 Br d -1 325 -0.385967 8 Br d -1 + 180 -0.129517 5 Br d -2 276 0.129517 7 Br d -2 + 181 0.125300 5 Br d -1 277 -0.125300 7 Br d -1 + 135 0.121771 4 Br d 1 327 -0.121771 8 Br d 1 + + Vector 76 Occ=2.000000D+00 E=-2.713215D+00 Symmetry=eu + MO Center= 3.3D-16, 4.0D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341209 3 Br d -1 229 -0.341209 6 Br d -1 + 87 -0.338881 3 Br d 1 231 0.338881 6 Br d 1 + 133 0.259654 4 Br d -1 325 -0.259654 8 Br d -1 + 183 -0.219471 5 Br d 1 279 0.219471 7 Br d 1 + 88 0.184235 3 Br d 2 232 -0.184235 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713215D+00 Symmetry=eg + MO Center= -5.6D-17, 2.2D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.427533 4 Br d -1 325 0.427533 8 Br d -1 + 183 0.386643 5 Br d 1 279 0.386643 7 Br d 1 + 132 -0.144390 4 Br d -2 324 -0.144390 8 Br d -2 + 180 -0.129468 5 Br d -2 276 -0.129468 7 Br d -2 + 135 0.117830 4 Br d 1 327 0.117830 8 Br d 1 + + Vector 78 Occ=2.000000D+00 E=-2.713215D+00 Symmetry=eg + MO Center= 2.7D-16, -1.1D-16, -1.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.344471 3 Br d -1 87 -0.345377 3 Br d 1 + 229 0.344471 6 Br d -1 231 -0.345377 6 Br d 1 + 183 -0.272334 5 Br d 1 279 -0.272334 7 Br d 1 + 133 0.202173 4 Br d -1 325 0.202173 8 Br d -1 + 88 0.186917 3 Br d 2 232 0.186917 6 Br d 2 + + Vector 79 Occ=2.000000D+00 E=-2.713214D+00 Symmetry=a1u + MO Center= 0.0D+00, 1.4D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334605 4 Br d -1 183 -0.334605 5 Br d 1 + 279 0.334605 7 Br d 1 325 -0.334605 8 Br d -1 + 85 -0.244948 3 Br d -1 87 0.244948 3 Br d 1 + 229 0.244948 6 Br d -1 231 -0.244948 6 Br d 1 + 88 -0.133095 3 Br d 2 232 0.133095 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713211D+00 Symmetry=a2g + MO Center= -1.3D-09, -3.5D-10, -6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334643 4 Br d -1 183 -0.334643 5 Br d 1 + 279 -0.334643 7 Br d 1 325 0.334643 8 Br d -1 + 85 -0.244976 3 Br d -1 87 0.244976 3 Br d 1 + 229 -0.244976 6 Br d -1 231 0.244976 6 Br d 1 + 88 -0.132965 3 Br d 2 232 -0.132965 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713209D+00 Symmetry=a2u + MO Center= -1.7D-16, 1.9D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279231 3 Br d 0 134 0.279231 4 Br d 0 + 182 0.279231 5 Br d 0 230 -0.279231 6 Br d 0 + 278 -0.279231 7 Br d 0 326 -0.279231 8 Br d 0 + 84 -0.211008 3 Br d -2 228 0.211008 6 Br d -2 + 136 0.182739 4 Br d 2 184 -0.182739 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713208D+00 Symmetry=a1g + MO Center= 1.4D-16, 5.6D-17, 6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279192 3 Br d 0 134 0.279192 4 Br d 0 + 182 0.279192 5 Br d 0 230 0.279192 6 Br d 0 + 278 0.279192 7 Br d 0 326 0.279192 8 Br d 0 + 84 -0.211013 3 Br d -2 228 -0.211013 6 Br d -2 + 136 0.182742 4 Br d 2 184 -0.182742 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713206D+00 Symmetry=eu + MO Center= 5.7D-10, -5.1D-10, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.345355 5 Br d 0 278 0.345355 7 Br d 0 + 134 0.325903 4 Br d 0 326 -0.325903 8 Br d 0 + 184 0.233860 5 Br d 2 280 -0.233860 7 Br d 2 + 136 0.222656 4 Br d 2 328 -0.222656 8 Br d 2 + 181 -0.158232 5 Br d -1 277 0.158232 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713206D+00 Symmetry=eu + MO Center= 7.8D-10, 8.6D-10, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.387551 3 Br d 0 230 -0.387551 6 Br d 0 + 84 -0.292695 3 Br d -2 228 0.292695 6 Br d -2 + 134 -0.210621 4 Br d 0 326 0.210621 8 Br d 0 + 182 -0.176929 5 Br d 0 278 0.176929 7 Br d 0 + 85 -0.124381 3 Br d -1 229 0.124381 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713206D+00 Symmetry=eg + MO Center= -1.7D-16, 8.0D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.345052 3 Br d 0 230 0.345052 6 Br d 0 + 134 -0.338234 4 Br d 0 326 -0.338234 8 Br d 0 + 84 -0.260608 3 Br d -2 228 -0.260608 6 Br d -2 + 136 -0.219078 4 Br d 2 328 -0.219078 8 Br d 2 + 135 -0.141628 4 Br d 1 327 -0.141628 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713206D+00 Symmetry=eg + MO Center= 1.1D-16, 0.0D+00, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 0.394495 5 Br d 0 278 0.394495 7 Br d 0 + 184 -0.258105 5 Br d 2 280 -0.258105 7 Br d 2 + 134 -0.203153 4 Br d 0 326 -0.203153 8 Br d 0 + 86 -0.191343 3 Br d 0 230 -0.191343 6 Br d 0 + 181 0.168571 5 Br d -1 277 0.168571 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.627239D-01 Symmetry=a1g + MO Center= 6.9D-17, -4.2D-17, 2.2D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233745 1 C s 35 0.233745 2 C s + 3 0.177912 1 C s 34 0.177912 2 C s + 67 0.165030 3 Br s 115 0.165030 4 Br s + 163 0.165030 5 Br s 211 0.165030 6 Br s + 259 0.165030 7 Br s 307 0.165030 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.852363D-01 Symmetry=a2u + MO Center= 3.0D-15, 6.7D-16, 1.7D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.230224 3 Br s 115 0.230224 4 Br s + 163 0.230224 5 Br s 211 -0.230224 6 Br s + 259 -0.230224 7 Br s 307 -0.230224 8 Br s + 4 0.179497 1 C s 35 -0.179497 2 C s + 68 0.175479 3 Br s 116 0.175479 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.306379D-01 Symmetry=eu + MO Center= -4.8D-14, 2.5D-14, 1.2D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.381979 3 Br s 211 -0.381979 6 Br s + 68 0.282568 3 Br s 212 -0.282568 6 Br s + 66 -0.229361 3 Br s 210 0.229361 6 Br s + 115 -0.207656 4 Br s 307 0.207656 8 Br s + 163 -0.174323 5 Br s 259 0.174323 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.306379D-01 Symmetry=eu + MO Center= 1.1D-16, 5.6D-17, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340426 5 Br s 259 0.340426 7 Br s + 115 0.321181 4 Br s 307 -0.321181 8 Br s + 164 -0.251829 5 Br s 260 0.251829 7 Br s + 116 0.237593 4 Br s 308 -0.237593 8 Br s + 162 0.204411 5 Br s 258 -0.204411 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.099298D-01 Symmetry=eg + MO Center= -2.1D-15, -1.8D-15, -2.8D-15, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.384297 4 Br s 307 0.384297 8 Br s + 67 -0.304257 3 Br s 211 -0.304257 6 Br s + 116 0.285245 4 Br s 308 0.285245 8 Br s + 114 -0.229349 4 Br s 306 -0.229349 8 Br s + 68 -0.225835 3 Br s 212 -0.225835 6 Br s + + Vector 92 Occ=2.000000D+00 E=-8.099298D-01 Symmetry=eg + MO Center= 7.5D-14, 4.4D-16, -7.9D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.397537 5 Br s 259 0.397537 7 Br s + 164 0.295072 5 Br s 260 0.295072 7 Br s + 67 -0.268085 3 Br s 211 -0.268085 6 Br s + 162 -0.237251 5 Br s 258 -0.237251 7 Br s + 68 -0.198986 3 Br s 212 -0.198986 6 Br s + + Vector 93 Occ=2.000000D+00 E=-7.210438D-01 Symmetry=a1g + MO Center= -1.9D-15, 1.4D-15, -1.6D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.219401 3 Br s 115 -0.219401 4 Br s + 163 -0.219401 5 Br s 211 -0.219401 6 Br s + 259 -0.219401 7 Br s 307 -0.219401 8 Br s + 4 0.205411 1 C s 35 0.205411 2 C s + 68 -0.166558 3 Br s 116 -0.166558 4 Br s + + Vector 94 Occ=2.000000D+00 E=-5.912719D-01 Symmetry=a2u + MO Center= -1.1D-14, -8.8D-15, -3.9D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.290956 1 C s 35 -0.290956 2 C s + 67 -0.173862 3 Br s 115 -0.173862 4 Br s + 163 -0.173862 5 Br s 211 0.173862 6 Br s + 259 0.173862 7 Br s 307 0.173862 8 Br s + 3 0.171748 1 C s 34 -0.171748 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.072417D-01 Symmetry=a1g + MO Center= -2.8D-13, -2.5D-13, 2.7D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.232323 1 C pz 39 -0.232323 2 C pz + 11 0.192850 1 C pz 42 -0.192850 2 C pz + 126 -0.122768 4 Br px 175 0.122768 5 Br py + 271 -0.122768 7 Br py 318 0.122768 8 Br px + 4 0.105640 1 C s 35 0.105640 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.029831D-01 Symmetry=eu + MO Center= 2.5D-13, 2.7D-13, 0.0D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.144152 1 C py 38 0.144152 2 C py + 175 -0.144186 5 Br py 271 -0.144186 7 Br py + 126 -0.138255 4 Br px 318 -0.138255 8 Br px + 163 0.135146 5 Br s 259 -0.135146 7 Br s + 6 0.130376 1 C px 37 0.130376 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.029831D-01 Symmetry=eu + MO Center= 2.6D-14, -3.0D-14, -1.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.151660 3 Br s 211 -0.151660 6 Br s + 6 0.144152 1 C px 37 0.144152 2 C px + 68 0.132843 3 Br s 212 -0.132843 6 Br s + 7 -0.130376 1 C py 38 -0.130376 2 C py + 9 0.127065 1 C px 40 0.127065 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.376037D-01 Symmetry=eg + MO Center= 3.5D-15, 6.6D-15, 3.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.183516 5 Br py 271 -0.183516 7 Br py + 126 0.181237 4 Br px 318 -0.181237 8 Br px + 169 -0.136198 5 Br py 265 0.136198 7 Br py + 120 -0.134442 4 Br px 312 0.134442 8 Br px + 7 -0.122678 1 C py 38 0.122678 2 C py + + Vector 99 Occ=2.000000D+00 E=-4.376037D-01 Symmetry=eg + MO Center= 1.9D-15, -1.1D-15, 1.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -0.141117 3 Br py 223 0.141117 6 Br py + 78 0.137788 3 Br px 174 -0.138374 5 Br px + 270 0.138374 7 Br px 127 0.137647 4 Br py + 222 -0.137788 6 Br px 319 -0.137647 8 Br py + 6 -0.122678 1 C px 37 0.122678 2 C px + + Vector 100 Occ=2.000000D+00 E=-3.628887D-01 Symmetry=eg + MO Center= -1.6D-15, -1.8D-15, 3.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.198722 5 Br px 270 -0.198722 7 Br px + 128 0.176760 4 Br pz 320 -0.176760 8 Br pz + 80 -0.151514 3 Br pz 224 0.151514 6 Br pz + 168 -0.137972 5 Br px 264 0.137972 7 Br px + 78 0.136275 3 Br px 222 -0.136275 6 Br px + + Vector 101 Occ=2.000000D+00 E=-3.628887D-01 Symmetry=eg + MO Center= -2.9D-14, -3.2D-13, -4.5D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.191066 4 Br py 319 -0.191066 8 Br py + 176 -0.189529 5 Br pz 272 0.189529 7 Br pz + 79 0.151587 3 Br py 223 -0.151587 6 Br py + 121 -0.132871 4 Br py 313 0.132871 8 Br py + 170 0.131182 5 Br pz 266 -0.131182 7 Br pz + + Vector 102 Occ=2.000000D+00 E=-3.458178D-01 Symmetry=a1g + MO Center= 3.5D-15, -3.0D-15, 1.2D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193822 3 Br pz 128 0.193822 4 Br pz + 176 0.193822 5 Br pz 224 -0.193822 6 Br pz + 272 -0.193822 7 Br pz 320 -0.193822 8 Br pz + 8 -0.138257 1 C pz 39 0.138257 2 C pz + 74 -0.136269 3 Br pz 122 -0.136269 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.390168D-01 Symmetry=a2u + MO Center= 1.1D-13, 3.5D-13, 3.3D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.205136 3 Br pz 128 0.205136 4 Br pz + 176 0.205136 5 Br pz 224 0.205136 6 Br pz + 272 0.205136 7 Br pz 320 0.205136 8 Br pz + 74 -0.142026 3 Br pz 122 -0.142026 4 Br pz + 170 -0.142026 5 Br pz 218 -0.142026 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.380891D-01 Symmetry=eu + MO Center= -8.4D-14, 8.3D-16, -4.9D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.236370 5 Br pz 272 -0.236370 7 Br pz + 128 0.215084 4 Br pz 320 0.215084 8 Br pz + 170 0.162429 5 Br pz 266 0.162429 7 Br pz + 173 -0.149497 5 Br pz 269 -0.149497 7 Br pz + 122 -0.147801 4 Br pz 314 -0.147801 8 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.380891D-01 Symmetry=eu + MO Center= 8.0D-16, -1.3D-15, 2.4D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.260647 3 Br pz 224 0.260647 6 Br pz + 74 -0.179111 3 Br pz 218 -0.179111 6 Br pz + 77 0.164852 3 Br pz 221 0.164852 6 Br pz + 83 0.148766 3 Br pz 128 -0.148758 4 Br pz + 227 0.148766 6 Br pz 320 -0.148758 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.344247D-01 Symmetry=eu + MO Center= 1.1D-14, 6.4D-15, 3.0D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.228257 5 Br px 270 -0.228257 7 Br px + 127 0.212261 4 Br py 319 0.212261 8 Br py + 168 0.158846 5 Br px 264 0.158846 7 Br px + 121 -0.147680 4 Br py 171 -0.147050 5 Br px + 267 -0.147050 7 Br px 313 -0.147680 8 Br py + + Vector 107 Occ=2.000000D+00 E=-3.344247D-01 Symmetry=eu + MO Center= -5.6D-16, 1.4D-14, 2.1D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.201984 3 Br py 223 0.201984 6 Br py + 78 0.194259 3 Br px 222 0.194259 6 Br px + 127 0.170805 4 Br py 319 0.170805 8 Br py + 174 0.148753 5 Br px 270 0.148753 7 Br px + 73 -0.140719 3 Br py 217 -0.140719 6 Br py + + Vector 108 Occ=2.000000D+00 E=-3.152037D-01 Symmetry=a1u + MO Center= -2.0D-15, 1.2D-13, 5.6D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219209 4 Br py 174 0.219209 5 Br px + 270 0.219209 7 Br px 319 0.219209 8 Br py + 78 -0.160472 3 Br px 79 -0.160472 3 Br py + 222 -0.160472 6 Br px 223 -0.160472 6 Br py + 121 -0.149113 4 Br py 168 -0.149113 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.957642D-01 Symmetry=eg + MO Center= -5.4D-15, -3.1D-14, -8.1D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.239052 5 Br pz 272 -0.239052 7 Br pz + 80 -0.172439 3 Br pz 224 0.172439 6 Br pz + 170 -0.162507 5 Br pz 266 0.162507 7 Br pz + 127 0.160255 4 Br py 319 -0.160255 8 Br py + 79 0.158342 3 Br py 223 -0.158342 6 Br py + + Vector 110 Occ=2.000000D+00 E=-2.957642D-01 Symmetry=eg + MO Center= -2.9D-14, -1.2D-13, 3.0D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.237574 4 Br pz 320 -0.237574 8 Br pz + 80 -0.176476 3 Br pz 224 0.176476 6 Br pz + 122 -0.161503 4 Br pz 314 0.161503 8 Br pz + 174 -0.160281 5 Br px 270 0.160281 7 Br px + 78 -0.158290 3 Br px 222 0.158290 6 Br px + + Vector 111 Occ=2.000000D+00 E=-2.921082D-01 Symmetry=a2g + MO Center= -1.5D-14, -2.1D-14, -5.5D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229483 4 Br py 174 0.229483 5 Br px + 270 -0.229483 7 Br px 319 -0.229483 8 Br py + 78 -0.167994 3 Br px 79 -0.167994 3 Br py + 222 0.167994 6 Br px 223 0.167994 6 Br py + 121 -0.155340 4 Br py 168 -0.155340 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.064147D-02 Symmetry=a1g + MO Center= -1.8D-13, -5.5D-14, -3.5D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.449481 1 C s 35 0.449481 2 C s + 129 0.205098 4 Br px 178 -0.205098 5 Br py + 274 0.205098 7 Br py 321 -0.205098 8 Br px + 8 0.175967 1 C pz 39 -0.175967 2 C pz + 14 0.169470 1 C pz 45 -0.169470 2 C pz + + Vector 113 Occ=0.000000D+00 E=-6.504618D-02 Symmetry=a2u + MO Center= -4.3D-14, -2.8D-14, 3.3D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.458269 1 C s 35 -0.458269 2 C s + 5 0.408362 1 C s 36 -0.408362 2 C s + 129 0.244080 4 Br px 178 -0.244080 5 Br py + 274 -0.244080 7 Br py 321 0.244080 8 Br px + 3 0.191578 1 C s 34 -0.191578 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.574666D-02 Symmetry=eu + MO Center= 5.9D-14, 9.8D-14, -7.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.255839 4 Br px 321 0.255839 8 Br px + 178 0.252911 5 Br py 274 0.252911 7 Br py + 116 -0.227476 4 Br s 308 0.227476 8 Br s + 164 0.224263 5 Br s 260 -0.224263 7 Br s + 12 0.201996 1 C px 43 0.201996 2 C px + + Vector 115 Occ=0.000000D+00 E=-5.574666D-02 Symmetry=eu + MO Center= 1.1D-14, -5.6D-14, -1.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.260812 3 Br s 212 -0.260812 6 Br s + 81 0.205572 3 Br px 225 0.205572 6 Br px + 82 -0.203936 3 Br py 226 -0.203936 6 Br py + 13 -0.201996 1 C py 44 -0.201996 2 C py + 12 0.197079 1 C px 43 0.197079 2 C px + + Vector 116 Occ=0.000000D+00 E= 1.068889D-02 Symmetry=eg + MO Center= 1.8D-14, -6.4D-15, 6.7D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.573358 1 C py 44 -0.573358 2 C py + 12 0.508947 1 C px 43 -0.508947 2 C px + 164 0.424117 5 Br s 260 0.424117 7 Br s + 116 -0.395940 4 Br s 308 -0.395940 8 Br s + 178 0.362114 5 Br py 274 -0.362114 7 Br py + + Vector 117 Occ=0.000000D+00 E= 1.068889D-02 Symmetry=eg + MO Center= -4.6D-14, 1.9D-14, 2.2D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.573358 1 C px 43 -0.573358 2 C px + 13 -0.508947 1 C py 44 0.508947 2 C py + 68 0.473460 3 Br s 212 0.473460 6 Br s + 82 -0.285988 3 Br py 226 0.285988 6 Br py + 81 0.270138 3 Br px 225 -0.270138 6 Br px + + Vector 118 Occ=0.000000D+00 E= 8.315238D-02 Symmetry=a2u + MO Center= 3.2D-14, -3.8D-15, -1.5D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.772330 1 C s 36 -5.772330 2 C s + 14 -3.137927 1 C pz 45 -3.137927 2 C pz + 83 0.334264 3 Br pz 131 0.334264 4 Br pz + 179 0.334264 5 Br pz 227 0.334264 6 Br pz + 275 0.334264 7 Br pz 323 0.334264 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.725597D-02 Symmetry=a1g + MO Center= -9.0D-15, -7.2D-15, -3.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.028254 1 C s 36 3.028254 2 C s + 14 1.019565 1 C pz 45 -1.019565 2 C pz + 68 -0.914574 3 Br s 116 -0.914574 4 Br s + 164 -0.914574 5 Br s 212 -0.914574 6 Br s + 260 -0.914574 7 Br s 308 -0.914574 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.512653D-01 Symmetry=eu + MO Center= -1.4D-14, 1.2D-14, -1.0D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.795972 5 Br py 274 0.795972 7 Br py + 129 0.746146 4 Br px 321 0.746146 8 Br px + 164 0.733429 5 Br s 260 -0.733429 7 Br s + 116 -0.694053 4 Br s 308 0.694053 8 Br s + 13 0.585734 1 C py 44 0.585734 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.512653D-01 Symmetry=eu + MO Center= -4.2D-13, -1.2D-12, -6.4D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.824158 3 Br s 212 -0.824158 6 Br s + 81 0.688311 3 Br px 225 0.688311 6 Br px + 82 -0.671069 3 Br py 226 -0.671069 6 Br py + 12 0.585734 1 C px 43 0.585734 2 C px + 129 0.558275 4 Br px 321 0.558275 8 Br px + + Vector 122 Occ=0.000000D+00 E= 1.516955D-01 Symmetry=a2u + MO Center= -6.3D-13, 1.0D-14, -5.0D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.157437 1 C s 36 -3.157437 2 C s + 68 -0.602348 3 Br s 116 -0.602348 4 Br s + 164 -0.602348 5 Br s 212 0.602348 6 Br s + 260 0.602348 7 Br s 308 0.602348 8 Br s + 83 0.533783 3 Br pz 131 0.533783 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.728552D-01 Symmetry=eg + MO Center= 1.6D-13, 8.2D-13, 7.3D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.738255 1 C px 43 -1.738255 2 C px + 116 -0.879312 4 Br s 308 -0.879312 8 Br s + 129 0.785017 4 Br px 321 -0.785017 8 Br px + 68 0.768093 3 Br s 212 0.768093 6 Br s + 82 -0.624794 3 Br py 226 0.624794 6 Br py + + Vector 124 Occ=0.000000D+00 E= 1.728552D-01 Symmetry=eg + MO Center= 5.1D-13, 1.8D-13, -3.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.738255 1 C py 44 -1.738255 2 C py + 164 0.951130 5 Br s 260 0.951130 7 Br s + 178 0.869478 5 Br py 274 -0.869478 7 Br py + 68 -0.571883 3 Br s 212 -0.571883 6 Br s + 81 -0.528821 3 Br px 225 0.528821 6 Br px + + Vector 125 Occ=0.000000D+00 E= 1.928548D-01 Symmetry=a1g + MO Center= -1.3D-14, 1.5D-14, 3.2D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.608454 1 C pz 45 -1.608454 2 C pz + 5 -0.942911 1 C s 36 -0.942911 2 C s + 4 0.864354 1 C s 35 0.864354 2 C s + 83 -0.670979 3 Br pz 131 -0.670979 4 Br pz + 179 -0.670979 5 Br pz 227 0.670979 6 Br pz + + Vector 126 Occ=0.000000D+00 E= 1.929704D-01 Symmetry=eg + MO Center= -4.2D-13, 4.3D-13, -7.5D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -1.551924 1 C py 44 1.551924 2 C py + 12 1.414964 1 C px 43 -1.414964 2 C px + 68 0.719902 3 Br s 212 0.719902 6 Br s + 130 0.486368 4 Br py 322 -0.486368 8 Br py + 177 -0.459035 5 Br px 273 0.459035 7 Br px + + Vector 127 Occ=0.000000D+00 E= 1.929704D-01 Symmetry=eg + MO Center= -2.3D-12, -2.1D-12, -5.5D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.551924 1 C px 43 -1.551924 2 C px + 13 1.414964 1 C py 44 -1.414964 2 C py + 116 -0.640069 4 Br s 308 -0.640069 8 Br s + 164 0.606837 5 Br s 260 0.606837 7 Br s + 81 -0.410568 3 Br px 225 0.410568 6 Br px + + Vector 128 Occ=0.000000D+00 E= 1.950852D-01 Symmetry=a2u + MO Center= 2.2D-12, 1.9D-12, -3.7D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.258024 1 C s 36 -6.258024 2 C s + 14 -1.996538 1 C pz 45 -1.996538 2 C pz + 4 -1.020798 1 C s 35 1.020798 2 C s + 68 -0.378354 3 Br s 116 -0.378354 4 Br s + 164 -0.378354 5 Br s 212 0.378354 6 Br s + + Vector 129 Occ=0.000000D+00 E= 2.119366D-01 Symmetry=eu + MO Center= -2.0D-13, -1.6D-13, -2.8D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.743215 1 C py 44 0.743215 2 C py + 12 0.671976 1 C px 43 0.671976 2 C px + 164 0.447308 5 Br s 260 -0.447308 7 Br s + 116 -0.422042 4 Br s 308 0.422042 8 Br s + 82 -0.297852 3 Br py 226 -0.297852 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.119366D-01 Symmetry=eu + MO Center= -1.3D-13, -9.7D-14, -2.1D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.743215 1 C px 43 0.743215 2 C px + 13 -0.671976 1 C py 44 -0.671976 2 C py + 68 0.501920 3 Br s 212 -0.501920 6 Br s + 177 -0.330101 5 Br px 273 -0.330101 7 Br px + 130 0.305570 4 Br py 322 0.305570 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.266558D-01 Symmetry=a1g + MO Center= -2.4D-13, -6.0D-15, 3.6D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.252683 4 Br px 178 -0.252683 5 Br py + 274 0.252683 7 Br py 321 -0.252683 8 Br px + 83 -0.248610 3 Br pz 131 -0.248610 4 Br pz + 179 -0.248610 5 Br pz 227 0.248610 6 Br pz + 275 0.248610 7 Br pz 323 0.248610 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.386737D-01 Symmetry=eg + MO Center= -3.9D-13, 2.5D-13, -3.3D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.340585 5 Br pz 275 0.340585 7 Br pz + 13 0.321210 1 C py 44 -0.321210 2 C py + 127 -0.299051 4 Br py 319 0.299051 8 Br py + 78 -0.287019 3 Br px 130 0.285617 4 Br py + 222 0.287019 6 Br px 322 -0.285617 8 Br py + + Vector 133 Occ=0.000000D+00 E= 2.386737D-01 Symmetry=eg + MO Center= 2.8D-14, -5.3D-13, -3.3D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.397936 5 Br px 270 -0.397936 7 Br px + 177 -0.337563 5 Br px 273 0.337563 7 Br px + 83 0.328186 3 Br pz 227 -0.328186 6 Br pz + 12 -0.321210 1 C px 43 0.321210 2 C px + 127 -0.271472 4 Br py 319 0.271472 8 Br py + + Vector 134 Occ=0.000000D+00 E= 2.411885D-01 Symmetry=eu + MO Center= -6.5D-13, -2.2D-13, 7.0D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.486323 1 C px 43 0.486323 2 C px + 13 -0.439684 1 C py 44 -0.439684 2 C py + 68 0.406137 3 Br s 177 -0.408112 5 Br px + 212 -0.406137 6 Br s 273 -0.408112 7 Br px + 130 0.389528 4 Br py 322 0.389528 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.411885D-01 Symmetry=eu + MO Center= -4.4D-13, -2.4D-14, 5.2D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.486323 1 C py 44 0.486323 2 C py + 12 0.439684 1 C px 43 0.439684 2 C px + 164 0.361953 5 Br s 260 -0.361953 7 Br s + 116 -0.341497 4 Br s 308 0.341497 8 Br s + 81 -0.325825 3 Br px 103 0.326613 3 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.528509D-01 Symmetry=eu + MO Center= -7.8D-13, 3.4D-13, -2.0D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.870914 3 Br pz 227 0.870914 6 Br pz + 12 -0.656837 1 C px 43 -0.656837 2 C px + 13 0.593808 1 C py 44 0.593808 2 C py + 68 -0.589252 3 Br s 212 0.589252 6 Br s + 80 -0.499883 3 Br pz 224 -0.499883 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.528509D-01 Symmetry=eu + MO Center= -3.9D-13, -5.7D-13, -1.4D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.776179 5 Br pz 275 -0.776179 7 Br pz + 131 0.732288 4 Br pz 323 0.732288 8 Br pz + 13 0.656837 1 C py 44 0.656837 2 C py + 12 0.593808 1 C px 43 0.593808 2 C px + 164 0.525156 5 Br s 260 -0.525156 7 Br s + + Vector 138 Occ=0.000000D+00 E= 2.620030D-01 Symmetry=a1u + MO Center= 1.3D-13, 1.2D-13, -1.3D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.554935 4 Br py 177 0.554935 5 Br px + 273 0.554935 7 Br px 322 0.554935 8 Br py + 81 -0.406241 3 Br px 82 -0.406241 3 Br py + 225 -0.406241 6 Br px 226 -0.406241 6 Br py + 127 -0.397807 4 Br py 174 -0.397807 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.695471D-01 Symmetry=eu + MO Center= -2.1D-14, 8.4D-15, 1.0D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.747031 1 C py 44 0.747031 2 C py + 12 0.675346 1 C px 43 0.675346 2 C px + 164 0.661568 5 Br s 260 -0.661568 7 Br s + 116 -0.624157 4 Br s 308 0.624157 8 Br s + 178 0.604484 5 Br py 274 0.604484 7 Br py + + Vector 140 Occ=0.000000D+00 E= 2.695471D-01 Symmetry=eu + MO Center= 3.2D-13, -4.2D-13, -1.3D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.747031 1 C px 43 0.747031 2 C px + 68 0.742314 3 Br s 212 -0.742314 6 Br s + 177 -0.728694 5 Br px 273 -0.728694 7 Br px + 130 0.704971 4 Br py 322 0.704971 8 Br py + 13 -0.675346 1 C py 44 -0.675346 2 C py + + Vector 141 Occ=0.000000D+00 E= 2.709805D-01 Symmetry=eg + MO Center= -8.0D-13, -4.4D-13, 1.4D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.082540 1 C py 44 -1.082540 2 C py + 12 -0.933992 1 C px 43 0.933992 2 C px + 68 -0.784780 3 Br s 212 -0.784780 6 Br s + 81 -0.443021 3 Br px 164 0.442456 5 Br s + 225 0.443021 6 Br px 260 0.442456 7 Br s + + Vector 142 Occ=0.000000D+00 E= 2.709805D-01 Symmetry=eg + MO Center= 2.7D-13, 1.5D-12, -1.4D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.082540 1 C px 43 -1.082540 2 C px + 13 0.933992 1 C py 44 -0.933992 2 C py + 116 -0.708545 4 Br s 308 -0.708545 8 Br s + 164 0.650734 5 Br s 260 0.650734 7 Br s + 129 0.566995 4 Br px 321 -0.566995 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.755093D-01 Symmetry=a2u + MO Center= 4.6D-14, -8.0D-13, -6.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.195795 1 C s 36 -2.195795 2 C s + 14 1.076842 1 C pz 45 1.076842 2 C pz + 129 0.818793 4 Br px 178 -0.818793 5 Br py + 274 -0.818793 7 Br py 321 0.818793 8 Br px + 4 -0.758134 1 C s 35 0.758134 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.897461D-01 Symmetry=a1u + MO Center= 1.1D-12, 4.7D-13, -2.0D-12, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.350977 4 Br d -1 198 -0.350977 5 Br d 1 + 294 0.350977 7 Br d 1 340 -0.350977 8 Br d -1 + 100 -0.256933 3 Br d -1 102 0.256933 3 Br d 1 + 244 0.256933 6 Br d -1 246 -0.256933 6 Br d 1 + 130 0.251378 4 Br py 177 0.251378 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.968299D-01 Symmetry=eg + MO Center= 2.2D-13, -4.0D-13, 1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.689808 5 Br pz 275 -0.689808 7 Br pz + 131 -0.610774 4 Br pz 323 0.610774 8 Br pz + 178 0.435191 5 Br py 274 -0.435191 7 Br py + 130 0.419136 4 Br py 322 -0.419136 8 Br py + 82 0.415908 3 Br py 226 -0.415908 6 Br py + + Vector 146 Occ=0.000000D+00 E= 2.968299D-01 Symmetry=eg + MO Center= 2.7D-13, 4.5D-13, 6.7D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.750891 3 Br pz 227 -0.750891 6 Br pz + 131 -0.443891 4 Br pz 323 0.443891 8 Br pz + 80 -0.439081 3 Br pz 224 0.439081 6 Br pz + 81 0.430915 3 Br px 225 -0.430915 6 Br px + 129 0.427687 4 Br px 321 -0.427687 8 Br px + + Vector 147 Occ=0.000000D+00 E= 3.008184D-01 Symmetry=a2g + MO Center= 3.1D-13, 3.0D-13, 1.8D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.760405 4 Br py 177 0.760405 5 Br px + 273 -0.760405 7 Br px 322 -0.760405 8 Br py + 81 -0.556655 3 Br px 82 -0.556655 3 Br py + 225 0.556655 6 Br px 226 0.556655 6 Br py + 127 -0.444069 4 Br py 174 -0.444069 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.300671D-01 Symmetry=a1g + MO Center= -6.8D-13, -1.3D-13, -3.8D-14, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.399137 1 C pz 45 -0.399137 2 C pz + 129 0.391383 4 Br px 178 -0.391383 5 Br py + 274 0.391383 7 Br py 321 -0.391383 8 Br px + 126 -0.363643 4 Br px 175 0.363643 5 Br py + 271 -0.363643 7 Br py 318 0.363643 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.391664D-01 Symmetry=a1g + MO Center= -2.0D-13, -1.1D-13, -4.8D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.704152 1 C pz 45 -0.704152 2 C pz + 83 -0.447157 3 Br pz 131 -0.447157 4 Br pz + 179 -0.447157 5 Br pz 227 0.447157 6 Br pz + 275 0.447157 7 Br pz 323 0.447157 8 Br pz + 101 0.329947 3 Br d 0 149 0.329947 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.498227D-01 Symmetry=a2u + MO Center= 2.4D-14, -5.8D-14, 9.0D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.278152 1 C pz 45 -3.278152 2 C pz + 5 3.095115 1 C s 36 -3.095115 2 C s + 4 0.609173 1 C s 35 -0.609173 2 C s + 83 0.507363 3 Br pz 131 0.507363 4 Br pz + 179 0.507363 5 Br pz 227 0.507363 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.680310D-01 Symmetry=eu + MO Center= -4.6D-12, 2.2D-12, -7.1D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.303239 5 Br d 2 295 -0.303239 7 Br d 2 + 197 -0.294932 5 Br d 0 293 0.294932 7 Br d 0 + 151 0.288362 4 Br d 2 343 -0.288362 8 Br d 2 + 149 0.280231 4 Br d 0 341 -0.280231 8 Br d 0 + 196 -0.267505 5 Br d -1 292 0.267505 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.680310D-01 Symmetry=eu + MO Center= -8.6D-13, -4.5D-12, -3.6D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392812 3 Br d -2 243 -0.392812 6 Br d -2 + 101 -0.332070 3 Br d 0 245 0.332070 6 Br d 0 + 100 0.217465 3 Br d -1 244 -0.217465 6 Br d -1 + 102 0.214649 3 Br d 1 246 -0.214649 6 Br d 1 + 151 0.181125 4 Br d 2 343 -0.181125 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.752068D-01 Symmetry=eg + MO Center= 6.4D-12, 2.0D-12, 1.1D-11, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.074076 1 C px 43 -1.074076 2 C px + 13 0.444260 1 C py 44 -0.444260 2 C py + 116 -0.434519 4 Br s 308 -0.434519 8 Br s + 150 -0.392955 4 Br d 1 342 -0.392955 8 Br d 1 + 131 -0.347459 4 Br pz 323 0.347459 8 Br pz + + Vector 154 Occ=0.000000D+00 E= 3.752068D-01 Symmetry=eg + MO Center= -1.1D-13, 1.0D-12, 1.0D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.074076 1 C py 44 -1.074076 2 C py + 12 -0.444260 1 C px 43 0.444260 2 C px + 68 -0.404795 3 Br s 212 -0.404795 6 Br s + 130 -0.395961 4 Br py 322 0.395961 8 Br py + 164 0.347813 5 Br s 260 0.347813 7 Br s + + Vector 155 Occ=0.000000D+00 E= 4.439819D-01 Symmetry=a2g + MO Center= -4.9D-13, -2.2D-13, 1.0D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.379440 4 Br d -1 198 -0.379440 5 Br d 1 + 294 -0.379440 7 Br d 1 340 0.379440 8 Br d -1 + 100 -0.277769 3 Br d -1 102 0.277769 3 Br d 1 + 244 -0.277769 6 Br d -1 246 0.277769 6 Br d 1 + 103 -0.226183 3 Br d 2 247 -0.226183 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.787453D-01 Symmetry=eg + MO Center= -4.6D-12, -2.8D-12, -9.4D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.562068 1 C px 40 -0.562068 2 C px + 12 0.551551 1 C px 43 -0.551551 2 C px + 99 -0.402907 3 Br d -2 243 -0.402907 6 Br d -2 + 150 0.368772 4 Br d 1 342 0.368772 8 Br d 1 + 151 -0.344175 4 Br d 2 343 -0.344175 8 Br d 2 + + Vector 157 Occ=0.000000D+00 E= 4.787453D-01 Symmetry=eg + MO Center= -4.7D-13, 4.5D-13, -1.5D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.562068 1 C py 41 -0.562068 2 C py + 13 0.551551 1 C py 44 -0.551551 2 C py + 199 -0.414910 5 Br d 2 295 -0.414910 7 Br d 2 + 196 -0.395047 5 Br d -1 292 -0.395047 7 Br d -1 + 151 -0.317567 4 Br d 2 343 -0.317567 8 Br d 2 + + Vector 158 Occ=0.000000D+00 E= 4.922784D-01 Symmetry=eu + MO Center= 2.6D-12, -1.2D-12, 6.0D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.554040 1 C py 44 0.554040 2 C py + 12 0.523681 1 C px 43 0.523681 2 C px + 196 -0.521096 5 Br d -1 292 0.521096 7 Br d -1 + 164 0.516561 5 Br s 260 -0.516561 7 Br s + 150 0.504898 4 Br d 1 342 -0.504898 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.922784D-01 Symmetry=eu + MO Center= -8.4D-13, 3.0D-12, 4.5D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.586927 3 Br s 212 -0.586927 6 Br s + 12 0.554040 1 C px 43 0.554040 2 C px + 13 -0.523681 1 C py 44 -0.523681 2 C py + 83 -0.473130 3 Br pz 227 -0.473130 6 Br pz + 100 0.431040 3 Br d -1 244 -0.431040 6 Br d -1 + + Vector 160 Occ=0.000000D+00 E= 5.196858D-01 Symmetry=eu + MO Center= 1.5D-15, 2.9D-13, 1.8D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.526572 3 Br pz 227 0.526572 6 Br pz + 177 -0.499746 5 Br px 273 -0.499746 7 Br px + 198 -0.481384 5 Br d 1 294 0.481384 7 Br d 1 + 130 0.472155 4 Br py 322 0.472155 8 Br py + 148 -0.439473 4 Br d -1 340 0.439473 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 5.196858D-01 Symmetry=eu + MO Center= -1.6D-13, -4.6D-13, 7.2D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.476439 5 Br pz 275 -0.476439 7 Br pz + 131 0.435610 4 Br pz 323 0.435610 8 Br pz + 81 0.392033 3 Br px 100 -0.391636 3 Br d -1 + 225 0.392033 6 Br px 102 0.390009 3 Br d 1 + 244 0.391636 6 Br d -1 246 -0.390009 6 Br d 1 + + Vector 162 Occ=0.000000D+00 E= 5.359559D-01 Symmetry=a1g + MO Center= 1.6D-12, 1.9D-13, -1.6D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.138515 1 C s 35 2.138515 2 C s + 5 -1.177395 1 C s 36 -1.177395 2 C s + 99 0.415629 3 Br d -2 243 0.415629 6 Br d -2 + 11 0.364852 1 C pz 42 -0.364852 2 C pz + 151 -0.359945 4 Br d 2 199 0.359945 5 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.386708D-01 Symmetry=a2u + MO Center= 1.0D-12, 9.4D-14, 8.5D-15, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.449360 1 C s 35 -1.449360 2 C s + 99 0.459226 3 Br d -2 243 -0.459226 6 Br d -2 + 151 -0.397702 4 Br d 2 199 0.397702 5 Br d 2 + 295 -0.397702 7 Br d 2 343 0.397702 8 Br d 2 + 5 -0.394902 1 C s 36 0.394902 2 C s + + Vector 164 Occ=0.000000D+00 E= 5.621575D-01 Symmetry=a1u + MO Center= 1.0D-12, -5.2D-12, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612863 4 Br py 177 0.612863 5 Br px + 273 0.612863 7 Br px 322 0.612863 8 Br py + 103 -0.498701 3 Br d 2 247 0.498701 6 Br d 2 + 81 -0.448647 3 Br px 82 -0.448647 3 Br py + 225 -0.448647 6 Br px 226 -0.448647 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.836399D-01 Symmetry=eg + MO Center= -2.0D-12, 4.1D-12, -2.1D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.978315 4 Br pz 323 -0.978315 8 Br pz + 177 -0.603614 5 Br px 273 0.603614 7 Br px + 81 -0.593426 3 Br px 225 0.593426 6 Br px + 179 -0.587638 5 Br pz 275 0.587638 7 Br pz + 129 -0.538547 4 Br px 321 0.538547 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.836399D-01 Symmetry=eg + MO Center= 1.1D-12, 7.0D-13, -2.4D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.904103 3 Br pz 227 -0.904103 6 Br pz + 179 -0.790388 5 Br pz 275 0.790388 7 Br pz + 130 -0.618511 4 Br py 322 0.618511 8 Br py + 82 -0.563633 3 Br py 226 0.563633 6 Br py + 178 -0.553444 5 Br py 274 0.553444 7 Br py + + Vector 167 Occ=0.000000D+00 E= 6.006170D-01 Symmetry=a2g + MO Center= 1.5D-13, 3.1D-14, 1.8D-12, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.912837 4 Br py 177 0.912837 5 Br px + 273 -0.912837 7 Br px 322 -0.912837 8 Br py + 81 -0.668243 3 Br px 82 -0.668243 3 Br py + 225 0.668243 6 Br px 226 0.668243 6 Br py + 103 -0.484437 3 Br d 2 247 -0.484437 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.648657D-01 Symmetry=a2u + MO Center= 5.9D-13, 1.9D-13, 5.9D-14, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 19.117970 1 C s 36 -19.117970 2 C s + 14 -11.232605 1 C pz 45 -11.232605 2 C pz + 83 0.893914 3 Br pz 131 0.893914 4 Br pz + 179 0.893914 5 Br pz 227 0.893914 6 Br pz + 275 0.893914 7 Br pz 323 0.893914 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.125176D-01 Symmetry=eu + MO Center= -7.6D-13, -9.1D-13, 1.2D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.879468 1 C py 44 1.879468 2 C py + 12 1.697216 1 C px 43 1.697216 2 C px + 164 0.796670 5 Br s 260 -0.796670 7 Br s + 116 -0.751135 4 Br s 308 0.751135 8 Br s + 10 -0.635028 1 C py 41 -0.635028 2 C py + + Vector 170 Occ=0.000000D+00 E= 7.125176D-01 Symmetry=eu + MO Center= 2.1D-13, 3.5D-13, 4.8D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.879468 1 C px 43 1.879468 2 C px + 13 -1.697216 1 C py 44 -1.697216 2 C py + 68 0.893626 3 Br s 212 -0.893626 6 Br s + 9 -0.635028 1 C px 40 -0.635028 2 C px + 101 0.633031 3 Br d 0 245 -0.633031 6 Br d 0 + + Vector 171 Occ=0.000000D+00 E= 7.239522D-01 Symmetry=a2u + MO Center= -9.3D-11, -9.6D-11, -4.5D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.873076 1 C s 36 -16.873076 2 C s + 4 -3.940668 1 C s 35 3.940668 2 C s + 14 -3.910885 1 C pz 45 -3.910885 2 C pz + 68 -1.348833 3 Br s 116 -1.348833 4 Br s + 164 -1.348833 5 Br s 212 1.348833 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.249750D-01 Symmetry=eg + MO Center= 3.8D-11, 1.1D-10, -9.7D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.651665 1 C py 44 -7.651665 2 C py + 164 2.856925 5 Br s 260 2.856925 7 Br s + 12 2.499048 1 C px 43 -2.499048 2 C px + 116 -1.561902 4 Br s 308 -1.561902 8 Br s + 68 -1.295023 3 Br s 212 -1.295023 6 Br s + + Vector 173 Occ=0.000000D+00 E= 7.249750D-01 Symmetry=eg + MO Center= 5.5D-11, -1.8D-11, 3.7D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.651665 1 C px 43 -7.651665 2 C px + 68 2.551211 3 Br s 212 2.551211 6 Br s + 13 -2.499048 1 C py 44 2.499048 2 C py + 116 -2.397128 4 Br s 308 -2.397128 8 Br s + 177 -0.897736 5 Br px 273 0.897736 7 Br px + + Vector 174 Occ=0.000000D+00 E= 7.364802D-01 Symmetry=a1g + MO Center= 1.3D-12, 1.3D-12, 4.4D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.243203 1 C pz 45 -5.243203 2 C pz + 4 2.009349 1 C s 35 2.009349 2 C s + 83 -0.900517 3 Br pz 131 -0.900517 4 Br pz + 179 -0.900517 5 Br pz 227 0.900517 6 Br pz + 275 0.900517 7 Br pz 323 0.900517 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.119363D-01 Symmetry=eg + MO Center= 7.8D-14, -1.5D-13, -5.5D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.718348 1 C py 44 -3.718348 2 C py + 164 1.574939 5 Br s 260 1.574939 7 Br s + 12 1.409051 1 C px 43 -1.409051 2 C px + 116 -0.924906 4 Br s 308 -0.924906 8 Br s + 24 -0.652245 1 C d 2 55 -0.652245 2 C d 2 + + Vector 176 Occ=0.000000D+00 E= 8.119363D-01 Symmetry=eg + MO Center= 3.6D-13, -2.5D-14, 4.8D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.718348 1 C px 43 -3.718348 2 C px + 68 1.443286 3 Br s 212 1.443286 6 Br s + 13 -1.409051 1 C py 44 1.409051 2 C py + 116 -1.284588 4 Br s 308 -1.284588 8 Br s + 20 -0.652245 1 C d -2 51 -0.652245 2 C d -2 + + Vector 177 Occ=0.000000D+00 E= 8.383920D-01 Symmetry=eu + MO Center= 2.3D-13, 2.3D-13, 6.1D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.853946 1 C px 43 0.853946 2 C px + 13 -0.766983 1 C py 44 -0.766983 2 C py + 23 -0.510607 1 C d 1 54 0.510607 2 C d 1 + 21 -0.458608 1 C d -1 52 0.458608 2 C d -1 + 67 0.425889 3 Br s 211 -0.425889 6 Br s + + Vector 178 Occ=0.000000D+00 E= 8.383920D-01 Symmetry=eu + MO Center= -7.2D-14, 1.1D-13, 2.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.853946 1 C py 44 0.853946 2 C py + 12 0.766983 1 C px 43 0.766983 2 C px + 21 0.510607 1 C d -1 52 -0.510607 2 C d -1 + 103 -0.469985 3 Br d 2 247 0.469985 6 Br d 2 + 23 -0.458608 1 C d 1 54 0.458608 2 C d 1 + + Vector 179 Occ=0.000000D+00 E= 8.634988D-01 Symmetry=a1g + MO Center= 4.6D-14, 3.3D-14, -3.1D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.393549 1 C s 14 1.390592 1 C pz + 35 1.393549 2 C s 45 -1.390592 2 C pz + 22 -0.954980 1 C d 0 53 -0.954980 2 C d 0 + 68 -0.687145 3 Br s 116 -0.687145 4 Br s + 164 -0.687145 5 Br s 212 -0.687145 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.131299D-01 Symmetry=eu + MO Center= -2.2D-13, 5.4D-14, 5.7D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.950338 1 C d -2 51 -0.950338 2 C d -2 + 78 0.470206 3 Br px 222 0.470206 6 Br px + 79 -0.460557 3 Br py 223 -0.460557 6 Br py + 67 0.438963 3 Br s 211 -0.438963 6 Br s + 126 0.375062 4 Br px 318 0.375062 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.131299D-01 Symmetry=eu + MO Center= 1.9D-13, 2.4D-13, 6.5D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.950338 1 C d 2 55 -0.950338 2 C d 2 + 175 0.550698 5 Br py 271 0.550698 7 Br py + 126 0.515488 4 Br px 318 0.515488 8 Br px + 163 0.391253 5 Br s 259 -0.391253 7 Br s + 115 -0.369053 4 Br s 307 0.369053 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.301925D-01 Symmetry=eg + MO Center= -1.8D-13, -3.2D-13, 6.5D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.231730 3 Br s 212 2.231730 6 Br s + 12 1.620347 1 C px 43 -1.620347 2 C px + 116 -1.596648 4 Br s 308 -1.596648 8 Br s + 67 -1.497932 3 Br s 211 -1.497932 6 Br s + 115 1.071666 4 Br s 307 1.071666 8 Br s + + Vector 183 Occ=0.000000D+00 E= 9.301925D-01 Symmetry=eg + MO Center= -1.9D-13, -4.8D-13, 3.9D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.210315 5 Br s 260 2.210315 7 Br s + 116 -1.655155 4 Br s 308 -1.655155 8 Br s + 13 1.620347 1 C py 44 -1.620347 2 C py + 163 -1.483558 5 Br s 259 -1.483558 7 Br s + 115 1.110936 4 Br s 307 1.110936 8 Br s + + Vector 184 Occ=0.000000D+00 E= 9.742212D-01 Symmetry=a2u + MO Center= -5.7D-14, -2.8D-13, 2.9D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.013782 1 C s 36 -4.013782 2 C s + 4 3.527113 1 C s 35 -3.527113 2 C s + 11 -3.057817 1 C pz 42 -3.057817 2 C pz + 14 -2.542738 1 C pz 45 -2.542738 2 C pz + 22 2.251058 1 C d 0 53 -2.251058 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.004336D+00 Symmetry=a2u + MO Center= 1.7D-13, 3.0D-13, 6.9D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.196797 1 C s 36 -9.196797 2 C s + 68 -3.125241 3 Br s 116 -3.125241 4 Br s + 164 -3.125241 5 Br s 212 3.125241 6 Br s + 260 3.125241 7 Br s 308 3.125241 8 Br s + 67 1.617727 3 Br s 115 1.617727 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.048643D+00 Symmetry=a1g + MO Center= 4.2D-14, 2.3D-14, 1.6D-13, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.631433 1 C s 36 4.631433 2 C s + 68 -2.501721 3 Br s 116 -2.501721 4 Br s + 164 -2.501721 5 Br s 212 -2.501721 6 Br s + 260 -2.501721 7 Br s 308 -2.501721 8 Br s + 67 1.468695 3 Br s 115 1.468695 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063522D+00 Symmetry=eu + MO Center= -2.3D-12, -1.2D-12, -7.7D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.132874 5 Br s 260 4.132874 7 Br s + 116 3.934818 4 Br s 308 -3.934818 8 Br s + 13 -2.738067 1 C py 44 -2.738067 2 C py + 12 -2.514715 1 C px 43 -2.514715 2 C px + 163 2.005875 5 Br s 259 -2.005875 7 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063522D+00 Symmetry=eu + MO Center= -1.7D-13, -3.6D-12, -3.7D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.657884 3 Br s 212 -4.657884 6 Br s + 12 2.738067 1 C px 43 2.738067 2 C px + 13 -2.514715 1 C py 44 -2.514715 2 C py + 116 -2.500463 4 Br s 308 2.500463 8 Br s + 67 -2.260687 3 Br s 211 2.260687 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.085121D+00 Symmetry=eg + MO Center= 2.9D-12, 3.0D-12, 4.9D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.084407 1 C px 43 -3.084407 2 C px + 116 -2.979369 4 Br s 308 -2.979369 8 Br s + 68 1.568547 3 Br s 212 1.568547 6 Br s + 164 1.410822 5 Br s 260 1.410822 7 Br s + 115 1.356240 4 Br s 307 1.356240 8 Br s + + Vector 190 Occ=0.000000D+00 E= 1.085121D+00 Symmetry=eg + MO Center= -2.6D-13, 2.1D-12, -5.5D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.084407 1 C py 44 -3.084407 2 C py + 164 2.625741 5 Br s 260 2.625741 7 Br s + 68 -2.534678 3 Br s 212 -2.534678 6 Br s + 21 1.193875 1 C d -1 52 1.193875 2 C d -1 + 163 -1.195264 5 Br s 259 -1.195264 7 Br s + + Vector 191 Occ=0.000000D+00 E= 1.249196D+00 Symmetry=a1g + MO Center= -7.6D-13, -2.6D-13, -1.5D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.047661 1 C s 36 1.047661 2 C s + 68 -0.788502 3 Br s 116 -0.788502 4 Br s + 164 -0.788502 5 Br s 212 -0.788502 6 Br s + 260 -0.788502 7 Br s 308 -0.788502 8 Br s + 4 0.697956 1 C s 35 0.697956 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.271272D+00 Symmetry=eg + MO Center= -7.2D-13, -8.8D-13, -1.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.621554 3 Br s 212 0.621554 6 Br s + 9 0.589793 1 C px 40 -0.589793 2 C px + 10 -0.493666 1 C py 41 0.493666 2 C py + 193 0.489408 5 Br d 1 289 0.489408 7 Br d 1 + 143 0.467913 4 Br d -1 335 0.467913 8 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.271272D+00 Symmetry=eg + MO Center= -1.7D-12, -4.6D-13, -1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.589793 1 C py 41 -0.589793 2 C py + 164 0.565855 5 Br s 260 0.565855 7 Br s + 116 -0.510709 4 Br s 191 0.510583 5 Br d -1 + 287 0.510583 7 Br d -1 308 -0.510709 8 Br s + 9 0.493666 1 C px 40 -0.493666 2 C px + + Vector 194 Occ=0.000000D+00 E= 1.282150D+00 Symmetry=a2u + MO Center= -9.8D-13, -2.6D-15, 3.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.591785 1 C s 35 -2.591785 2 C s + 5 -1.415410 1 C s 36 1.415410 2 C s + 11 -1.325916 1 C pz 42 -1.325916 2 C pz + 14 0.724245 1 C pz 45 0.724245 2 C pz + 22 0.641249 1 C d 0 53 -0.641249 2 C d 0 + + Vector 195 Occ=0.000000D+00 E= 1.283185D+00 Symmetry=a1u + MO Center= -6.6D-13, -3.0D-13, -1.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.422700 3 Br d 2 242 -0.422700 6 Br d 2 + 143 0.369813 4 Br d -1 193 -0.369813 5 Br d 1 + 289 0.369813 7 Br d 1 335 -0.369813 8 Br d -1 + 142 0.366069 4 Br d -2 190 -0.366069 5 Br d -2 + 286 0.366069 7 Br d -2 334 -0.366069 8 Br d -2 + + Vector 196 Occ=0.000000D+00 E= 1.300243D+00 Symmetry=eu + MO Center= -6.2D-13, -8.4D-14, -3.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.734327 5 Br s 260 -0.734327 7 Br s + 13 0.693606 1 C py 44 0.693606 2 C py + 116 -0.692808 4 Br s 308 0.692808 8 Br s + 12 0.627058 1 C px 43 0.627058 2 C px + 191 0.457309 5 Br d -1 287 -0.457309 7 Br d -1 + + Vector 197 Occ=0.000000D+00 E= 1.300243D+00 Symmetry=eu + MO Center= -2.2D-13, -1.6D-13, -4.5D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.823957 3 Br s 212 -0.823957 6 Br s + 12 0.693606 1 C px 43 0.693606 2 C px + 13 -0.627058 1 C py 44 -0.627058 2 C py + 96 -0.500211 3 Br d 0 240 0.500211 6 Br d 0 + 116 -0.447935 4 Br s 308 0.447935 8 Br s + + Vector 198 Occ=0.000000D+00 E= 1.301935D+00 Symmetry=eu + MO Center= -8.3D-13, 5.8D-13, -9.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.754591 5 Br s 260 0.754591 7 Br s + 116 0.711919 4 Br s 308 -0.711919 8 Br s + 10 -0.557920 1 C py 41 -0.557920 2 C py + 9 -0.504382 1 C px 40 -0.504382 2 C px + 196 0.455030 5 Br d -1 292 -0.455030 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.301935D+00 Symmetry=eu + MO Center= -6.5D-13, -1.1D-13, 6.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.846690 3 Br s 212 -0.846690 6 Br s + 9 0.557920 1 C px 40 0.557920 2 C px + 10 -0.504382 1 C py 41 -0.504382 2 C py + 116 -0.460299 4 Br s 308 0.460299 8 Br s + 190 0.431571 5 Br d -2 286 -0.431571 7 Br d -2 + + Vector 200 Occ=0.000000D+00 E= 1.302912D+00 Symmetry=eg + MO Center= 1.1D-12, -2.8D-13, 3.9D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.657949 1 C py 44 -0.657949 2 C py + 12 0.627133 1 C px 43 -0.627133 2 C px + 164 0.620267 5 Br s 260 0.620267 7 Br s + 116 -0.603326 4 Br s 308 -0.603326 8 Br s + 194 -0.420377 5 Br d 2 290 -0.420377 7 Br d 2 + + Vector 201 Occ=0.000000D+00 E= 1.302912D+00 Symmetry=eg + MO Center= 1.0D-12, 3.4D-13, 3.4D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.706442 3 Br s 212 0.706442 6 Br s + 12 0.657949 1 C px 43 -0.657949 2 C px + 13 -0.627133 1 C py 44 0.627133 2 C py + 94 -0.574588 3 Br d -2 238 -0.574588 6 Br d -2 + 99 0.420893 3 Br d -2 243 0.420893 6 Br d -2 + + Vector 202 Occ=0.000000D+00 E= 1.323876D+00 Symmetry=a2g + MO Center= 7.5D-13, 1.2D-13, 2.0D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.544312 3 Br d 2 242 0.544312 6 Br d 2 + 103 -0.512417 3 Br d 2 247 -0.512417 6 Br d 2 + 142 0.471388 4 Br d -2 190 -0.471388 5 Br d -2 + 286 -0.471388 7 Br d -2 334 0.471388 8 Br d -2 + 147 -0.443766 4 Br d -2 195 0.443766 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.327093D+00 Symmetry=a1g + MO Center= -5.1D-14, -3.3D-14, -5.7D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.310773 1 C s 35 1.310773 2 C s + 5 -1.277489 1 C s 36 -1.277489 2 C s + 3 -0.688566 1 C s 34 -0.688566 2 C s + 68 0.464067 3 Br s 116 0.464067 4 Br s + 164 0.464067 5 Br s 212 0.464067 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333830D+00 Symmetry=eg + MO Center= -5.6D-13, -2.7D-13, 1.3D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.797987 1 C px 43 -0.797987 2 C px + 116 -0.595112 4 Br s 308 -0.595112 8 Br s + 68 0.573134 3 Br s 212 0.573134 6 Br s + 9 0.526902 1 C px 40 -0.526902 2 C px + 193 -0.464907 5 Br d 1 289 -0.464907 7 Br d 1 + + Vector 205 Occ=0.000000D+00 E= 1.333830D+00 Symmetry=eg + MO Center= -2.3D-12, -4.8D-13, -1.8D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.797987 1 C py 44 -0.797987 2 C py + 164 0.674487 5 Br s 260 0.674487 7 Br s + 10 0.526902 1 C py 41 -0.526902 2 C py + 143 0.462718 4 Br d -1 335 0.462718 8 Br d -1 + 95 0.457877 3 Br d -1 196 -0.457715 5 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.342896D+00 Symmetry=a1g + MO Center= -1.3D-12, -4.7D-13, -1.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.481680 3 Br d 0 144 -0.481680 4 Br d 0 + 192 -0.481680 5 Br d 0 240 -0.481680 6 Br d 0 + 288 -0.481680 7 Br d 0 336 -0.481680 8 Br d 0 + 5 0.470665 1 C s 36 0.470665 2 C s + 14 0.367444 1 C pz 45 -0.367444 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347211D+00 Symmetry=eg + MO Center= -4.6D-12, -5.1D-13, -2.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.650720 1 C px 43 -0.650720 2 C px + 116 -0.496055 4 Br s 308 -0.496055 8 Br s + 68 0.391500 3 Br s 212 0.391500 6 Br s + 144 0.382167 4 Br d 0 190 0.383337 5 Br d -2 + 286 0.383337 7 Br d -2 336 0.382167 8 Br d 0 + + Vector 208 Occ=0.000000D+00 E= 1.347211D+00 Symmetry=eg + MO Center= 1.6D-13, -1.7D-12, -4.5D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.650720 1 C py 44 -0.650720 2 C py + 164 0.512430 5 Br s 260 0.512430 7 Br s + 192 -0.394782 5 Br d 0 288 -0.394782 7 Br d 0 + 98 0.363450 3 Br d 2 242 0.363450 6 Br d 2 + 142 -0.353429 4 Br d -2 334 -0.353429 8 Br d -2 + + Vector 209 Occ=0.000000D+00 E= 1.348787D+00 Symmetry=a2u + MO Center= 4.8D-12, 2.9D-12, 2.1D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.305079 1 C s 36 -3.305079 2 C s + 4 1.884642 1 C s 35 -1.884642 2 C s + 3 -1.055265 1 C s 34 1.055265 2 C s + 68 -0.991723 3 Br s 116 -0.991723 4 Br s + 164 -0.991723 5 Br s 212 0.991723 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.357846D+00 Symmetry=a1u + MO Center= 2.2D-12, 4.8D-13, -2.1D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.507982 4 Br d -1 193 -0.507982 5 Br d 1 + 289 0.507982 7 Br d 1 335 -0.507982 8 Br d -1 + 98 -0.387456 3 Br d 2 242 0.387456 6 Br d 2 + 95 -0.371868 3 Br d -1 97 0.371868 3 Br d 1 + 239 0.371868 6 Br d -1 241 -0.371868 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369526D+00 Symmetry=eu + MO Center= 1.2D-12, 1.2D-12, 2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.519839 5 Br d 0 288 0.519839 7 Br d 0 + 144 0.490458 4 Br d 0 336 -0.490458 8 Br d 0 + 194 0.391806 5 Br d 2 290 -0.391806 7 Br d 2 + 146 0.382212 4 Br d 2 338 -0.382212 8 Br d 2 + 197 0.377678 5 Br d 0 293 -0.377678 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369526D+00 Symmetry=eu + MO Center= -3.7D-13, -8.8D-13, 1.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.583295 3 Br d 0 240 -0.583295 6 Br d 0 + 94 -0.441996 3 Br d -2 238 0.441996 6 Br d -2 + 101 -0.423781 3 Br d 0 245 0.423781 6 Br d 0 + 99 0.331105 3 Br d -2 243 -0.331105 6 Br d -2 + 144 -0.317092 4 Br d 0 336 0.317092 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.374418D+00 Symmetry=a2g + MO Center= -6.1D-12, -1.3D-12, 2.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.517940 4 Br d -1 193 -0.517940 5 Br d 1 + 289 -0.517940 7 Br d 1 335 0.517940 8 Br d -1 + 148 -0.404475 4 Br d -1 198 0.404475 5 Br d 1 + 294 0.404475 7 Br d 1 340 -0.404475 8 Br d -1 + 95 -0.379158 3 Br d -1 97 0.379158 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382146D+00 Symmetry=eu + MO Center= 5.2D-12, 4.8D-12, 4.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.679183 5 Br d 1 289 -0.679183 7 Br d 1 + 143 0.639567 4 Br d -1 335 -0.639567 8 Br d -1 + 198 -0.521427 5 Br d 1 294 0.521427 7 Br d 1 + 148 -0.490433 4 Br d -1 340 0.490433 8 Br d -1 + 12 0.286346 1 C px 43 0.286346 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382146D+00 Symmetry=eu + MO Center= 3.9D-12, -2.8D-12, 4.8D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.563490 3 Br d -1 239 -0.563490 6 Br d -1 + 97 -0.560484 3 Br d 1 241 0.560484 6 Br d 1 + 100 -0.435234 3 Br d -1 244 0.435234 6 Br d -1 + 102 0.431515 3 Br d 1 246 -0.431515 6 Br d 1 + 143 0.426514 4 Br d -1 335 -0.426514 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421131D+00 Symmetry=eg + MO Center= 2.4D-14, 4.8D-14, 5.5D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.380581 1 C px 43 -1.380581 2 C px + 96 0.472114 3 Br d 0 240 0.472114 6 Br d 0 + 144 -0.449705 4 Br d 0 336 -0.449705 8 Br d 0 + 13 -0.432942 1 C py 44 0.432942 2 C py + 68 0.366745 3 Br s 101 -0.368089 3 Br d 0 + + Vector 217 Occ=0.000000D+00 E= 1.421131D+00 Symmetry=eg + MO Center= -1.8D-13, 1.3D-14, 3.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.380581 1 C py 44 -1.380581 2 C py + 192 0.532213 5 Br d 0 288 0.532213 7 Br d 0 + 12 0.432942 1 C px 43 -0.432942 2 C px + 164 0.413430 5 Br s 197 -0.414945 5 Br d 0 + 260 0.413430 7 Br s 293 -0.414945 7 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.444756D+00 Symmetry=a1u + MO Center= -3.2D-14, -1.8D-14, 2.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.278811 3 Br f 2 253 0.278811 6 Br f 2 + 153 0.241457 4 Br f -2 201 -0.241457 5 Br f -2 + 297 -0.241457 7 Br f -2 345 0.241457 8 Br f -2 + 154 0.217299 4 Br f -1 204 -0.217299 5 Br f 1 + 300 -0.217299 7 Br f 1 346 0.217299 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.457806D+00 Symmetry=eu + MO Center= -4.9D-13, 2.1D-13, -4.6D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.695568 1 C py 44 0.695568 2 C py + 12 0.628613 1 C px 43 0.628613 2 C px + 164 0.521817 5 Br s 260 -0.521817 7 Br s + 116 -0.492215 4 Br s 308 0.492215 8 Br s + 98 0.440988 3 Br d 2 242 -0.440988 6 Br d 2 + + Vector 220 Occ=0.000000D+00 E= 1.457806D+00 Symmetry=eu + MO Center= -5.7D-13, -4.7D-13, -6.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.695568 1 C px 43 0.695568 2 C px + 13 -0.628613 1 C py 44 -0.628613 2 C py + 68 0.585452 3 Br s 212 -0.585452 6 Br s + 146 -0.338200 4 Br d 2 338 0.338200 8 Br d 2 + 94 -0.324505 3 Br d -2 194 0.324737 5 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462773D+00 Symmetry=a2u + MO Center= -1.1D-12, 3.5D-14, -2.8D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.505393 1 C s 36 -3.505393 2 C s + 14 -2.171871 1 C pz 45 -2.171871 2 C pz + 4 2.102905 1 C s 35 -2.102905 2 C s + 11 -1.434232 1 C pz 42 -1.434232 2 C pz + 3 -0.682607 1 C s 34 0.682607 2 C s + + Vector 222 Occ=0.000000D+00 E= 1.493746D+00 Symmetry=a1g + MO Center= -8.2D-13, -2.4D-13, -8.5D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.099647 1 C pz 45 -2.099647 2 C pz + 4 2.075737 1 C s 35 2.075737 2 C s + 5 -1.013925 1 C s 36 -1.013925 2 C s + 3 -0.823690 1 C s 34 -0.823690 2 C s + 145 0.500369 4 Br d 1 150 -0.501172 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499750D+00 Symmetry=eg + MO Center= -1.0D-12, -1.8D-12, -2.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.688390 1 C px 43 -0.688390 2 C px + 105 0.298143 3 Br f -2 249 -0.298143 6 Br f -2 + 157 0.256237 4 Br f 2 349 -0.256237 8 Br f 2 + 155 0.244578 4 Br f 0 347 -0.244578 8 Br f 0 + 107 -0.221448 3 Br f 0 251 0.221448 6 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.499750D+00 Symmetry=eg + MO Center= -1.4D-12, 2.0D-13, 3.8D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.688390 1 C py 44 -0.688390 2 C py + 205 0.307869 5 Br f 2 301 -0.307869 7 Br f 2 + 203 -0.269060 5 Br f 0 299 0.269060 7 Br f 0 + 105 -0.208090 3 Br f -2 249 0.208090 6 Br f -2 + 157 0.195299 4 Br f 2 349 -0.195299 8 Br f 2 + + Vector 225 Occ=0.000000D+00 E= 1.511123D+00 Symmetry=eu + MO Center= 7.9D-13, -4.1D-13, 2.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.529793 1 C py 44 0.529793 2 C py + 12 0.478950 1 C px 43 0.478950 2 C px + 164 0.287824 5 Br s 203 -0.287963 5 Br f 0 + 260 -0.287824 7 Br s 299 -0.287963 7 Br f 0 + 10 -0.279245 1 C py 41 -0.279245 2 C py + + Vector 226 Occ=0.000000D+00 E= 1.511123D+00 Symmetry=eu + MO Center= -8.6D-13, 7.3D-13, 5.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.529793 1 C px 43 0.529793 2 C px + 13 -0.478950 1 C py 44 -0.478950 2 C py + 68 0.322953 3 Br s 107 -0.323109 3 Br f 0 + 212 -0.322953 6 Br s 251 -0.323109 6 Br f 0 + 9 -0.279245 1 C px 40 -0.279245 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517291D+00 Symmetry=a2g + MO Center= 1.8D-12, 4.2D-13, -2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.295991 3 Br f 2 253 -0.295991 6 Br f 2 + 153 0.256336 4 Br f -2 201 -0.256336 5 Br f -2 + 297 0.256336 7 Br f -2 345 -0.256336 8 Br f -2 + 154 -0.247347 4 Br f -1 204 0.247347 5 Br f 1 + 300 -0.247347 7 Br f 1 346 0.247347 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.522323D+00 Symmetry=a1g + MO Center= 1.0D-12, 2.7D-13, -3.2D-12, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.116669 1 C s 35 3.116669 2 C s + 3 -1.741299 1 C s 34 -1.741299 2 C s + 5 -1.415363 1 C s 36 -1.415363 2 C s + 11 0.348763 1 C pz 42 -0.348763 2 C pz + 123 0.293414 4 Br px 172 -0.293414 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.525868D+00 Symmetry=a2u + MO Center= 2.1D-13, -9.3D-14, 4.4D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.838106 1 C s 36 -7.838106 2 C s + 14 -6.358472 1 C pz 45 -6.358472 2 C pz + 4 2.522697 1 C s 35 -2.522697 2 C s + 11 -1.369414 1 C pz 42 -1.369414 2 C pz + 22 0.880289 1 C d 0 53 -0.880289 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.538053D+00 Symmetry=a1u + MO Center= -1.1D-12, 1.5D-13, 2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.314902 4 Br py 174 0.314902 5 Br px + 270 0.314902 7 Br px 319 0.314902 8 Br py + 124 -0.279749 4 Br py 171 -0.279749 5 Br px + 267 -0.279749 7 Br px 316 -0.279749 8 Br py + 154 -0.240277 4 Br f -1 204 0.240277 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.543590D+00 Symmetry=eu + MO Center= 1.3D-12, -4.5D-13, -3.9D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956741 1 C py 44 0.956741 2 C py + 12 0.864947 1 C px 43 0.864947 2 C px + 164 0.575462 5 Br s 260 -0.575462 7 Br s + 116 -0.542925 4 Br s 308 0.542925 8 Br s + 175 0.513301 5 Br py 271 0.513301 7 Br py + + Vector 232 Occ=0.000000D+00 E= 1.543590D+00 Symmetry=eu + MO Center= -9.7D-13, 8.9D-13, -5.3D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.956741 1 C px 43 0.956741 2 C px + 13 -0.864947 1 C py 44 -0.864947 2 C py + 68 0.645701 3 Br s 212 -0.645701 6 Br s + 78 0.483885 3 Br px 222 0.483885 6 Br px + 79 -0.450439 3 Br py 126 0.449065 4 Br px + + Vector 233 Occ=0.000000D+00 E= 1.546769D+00 Symmetry=eg + MO Center= -3.1D-12, 1.5D-13, 6.1D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.667263 1 C px 43 -0.667263 2 C px + 13 0.433765 1 C py 44 -0.433765 2 C py + 128 0.357077 4 Br pz 320 -0.357077 8 Br pz + 79 0.328494 3 Br py 223 -0.328494 6 Br py + 76 -0.324311 3 Br py 220 0.324311 6 Br py + + Vector 234 Occ=0.000000D+00 E= 1.546769D+00 Symmetry=eg + MO Center= 3.0D-12, -1.1D-12, 3.4D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.667263 1 C py 44 -0.667263 2 C py + 12 -0.433765 1 C px 43 0.433765 2 C px + 127 0.431987 4 Br py 319 -0.431987 8 Br py + 124 -0.420988 4 Br py 316 0.420988 8 Br py + 80 0.367340 3 Br pz 224 -0.367340 6 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.556739D+00 Symmetry=eu + MO Center= 1.9D-12, -1.3D-12, 3.5D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.321764 1 C py 44 0.321764 2 C py + 79 0.307497 3 Br py 223 0.307497 6 Br py + 127 0.296581 4 Br py 319 0.296581 8 Br py + 12 0.290896 1 C px 43 0.290896 2 C px + 76 -0.288520 3 Br py 220 -0.288520 6 Br py + + Vector 236 Occ=0.000000D+00 E= 1.556739D+00 Symmetry=eu + MO Center= 2.4D-14, 1.7D-12, 2.1D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.321764 1 C px 43 0.321764 2 C px + 174 0.316719 5 Br px 270 0.316719 7 Br px + 171 -0.306331 5 Br px 267 -0.306331 7 Br px + 13 -0.290896 1 C py 44 -0.290896 2 C py + 127 -0.288369 4 Br py 319 -0.288369 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.566065D+00 Symmetry=a2u + MO Center= 4.4D-13, 8.1D-13, -2.5D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.989320 1 C s 36 -5.989320 2 C s + 14 -3.205160 1 C pz 45 -3.205160 2 C pz + 4 2.128145 1 C s 35 -2.128145 2 C s + 11 -1.454194 1 C pz 42 -1.454194 2 C pz + 22 0.843156 1 C d 0 53 -0.843156 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583195D+00 Symmetry=a1g + MO Center= 6.2D-13, 1.3D-13, 2.4D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.605911 1 C pz 45 -2.605911 2 C pz + 11 -0.634398 1 C pz 42 0.634398 2 C pz + 150 -0.552478 4 Br d 1 196 -0.552478 5 Br d -1 + 292 -0.552478 7 Br d -1 342 -0.552478 8 Br d 1 + 83 -0.473138 3 Br pz 131 -0.473138 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.608382D+00 Symmetry=eg + MO Center= -6.9D-13, -5.2D-13, -1.5D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.917797 1 C px 43 -0.917797 2 C px + 80 0.766920 3 Br pz 224 -0.766920 6 Br pz + 77 -0.744527 3 Br pz 221 0.744527 6 Br pz + 13 -0.554508 1 C py 44 0.554508 2 C py + 128 -0.547344 4 Br pz 320 0.547344 8 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.608382D+00 Symmetry=eg + MO Center= 1.8D-13, -3.1D-13, -1.0D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.917797 1 C py 44 -0.917797 2 C py + 176 0.758791 5 Br pz 272 -0.758791 7 Br pz + 173 -0.736635 5 Br pz 269 0.736635 7 Br pz + 128 -0.569554 4 Br pz 320 0.569554 8 Br pz + 12 0.554508 1 C px 43 -0.554508 2 C px + + Vector 241 Occ=0.000000D+00 E= 1.609143D+00 Symmetry=eu + MO Center= 2.0D-13, -5.2D-13, 9.5D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.588927 1 C py 44 0.588927 2 C py + 12 0.532447 1 C px 43 0.532447 2 C px + 10 -0.381970 1 C py 41 -0.381970 2 C py + 79 -0.369021 3 Br py 223 -0.369021 6 Br py + 78 -0.359003 3 Br px 164 0.357627 5 Br s + + Vector 242 Occ=0.000000D+00 E= 1.609143D+00 Symmetry=eu + MO Center= -7.1D-13, 6.2D-13, 1.6D-11, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.588927 1 C px 43 0.588927 2 C px + 13 -0.532447 1 C py 44 -0.532447 2 C py + 174 -0.426539 5 Br px 270 -0.426539 7 Br px + 68 0.401283 3 Br s 212 -0.401283 6 Br s + 127 0.398319 4 Br py 319 0.398319 8 Br py + + Vector 243 Occ=0.000000D+00 E= 1.614492D+00 Symmetry=eu + MO Center= 9.0D-13, -7.2D-13, -3.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.892669 3 Br pz 224 -0.892669 6 Br pz + 77 0.846112 3 Br pz 221 0.846112 6 Br pz + 174 0.577825 5 Br px 270 0.577825 7 Br px + 12 -0.564851 1 C px 43 -0.564851 2 C px + 127 -0.561095 4 Br py 319 -0.561095 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.614492D+00 Symmetry=eu + MO Center= 2.2D-13, 1.3D-12, -2.8D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.795569 5 Br pz 272 0.795569 7 Br pz + 128 -0.750578 4 Br pz 173 -0.754076 5 Br pz + 269 -0.754076 7 Br pz 320 -0.750578 8 Br pz + 125 0.711432 4 Br pz 317 0.711432 8 Br pz + 13 0.564851 1 C py 44 0.564851 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.639904D+00 Symmetry=a2g + MO Center= 8.4D-14, 7.7D-15, -8.0D-14, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.003873 4 Br py 174 1.003873 5 Br px + 270 -1.003873 7 Br px 319 -1.003873 8 Br py + 124 -0.834239 4 Br py 171 -0.834239 5 Br px + 267 0.834239 7 Br px 316 0.834239 8 Br py + 78 -0.734886 3 Br px 79 -0.734886 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646913D+00 Symmetry=eg + MO Center= -4.3D-13, -2.5D-13, 4.7D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.631630 3 Br py 223 -0.631630 6 Br py + 127 0.623045 4 Br py 319 -0.623045 8 Br py + 175 0.592216 5 Br py 271 -0.592216 7 Br py + 78 0.571216 3 Br px 222 -0.571216 6 Br px + 174 0.558374 5 Br px 270 -0.558374 7 Br px + + Vector 247 Occ=0.000000D+00 E= 1.646913D+00 Symmetry=eg + MO Center= -1.9D-12, -1.5D-12, 4.1D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.639045 5 Br px 270 -0.639045 7 Br px + 126 0.608216 4 Br px 318 -0.608216 8 Br px + 78 0.599630 3 Br px 222 -0.599630 6 Br px + 127 -0.576173 4 Br py 319 0.576173 8 Br py + 175 -0.548460 5 Br py 271 0.548460 7 Br py + + Vector 248 Occ=0.000000D+00 E= 1.649533D+00 Symmetry=a1u + MO Center= 1.4D-12, 1.4D-12, 3.9D-14, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.960012 4 Br py 174 0.960012 5 Br px + 270 0.960012 7 Br px 319 0.960012 8 Br py + 124 -0.823220 4 Br py 171 -0.823220 5 Br px + 267 -0.823220 7 Br px 316 -0.823220 8 Br py + 78 -0.702778 3 Br px 79 -0.702778 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666372D+00 Symmetry=eg + MO Center= 1.1D-13, -1.7D-13, 9.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.460177 1 C px 43 -1.460177 2 C px + 13 -1.174326 1 C py 44 1.174326 2 C py + 80 -0.909097 3 Br pz 224 0.909097 6 Br pz + 77 0.666031 3 Br pz 221 -0.666031 6 Br pz + 83 0.583350 3 Br pz 227 -0.583350 6 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666372D+00 Symmetry=eg + MO Center= -3.3D-14, 9.1D-14, 1.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.460177 1 C py 44 -1.460177 2 C py + 12 1.174326 1 C px 43 -1.174326 2 C px + 176 -0.836621 5 Br pz 272 0.836621 7 Br pz + 128 0.737982 4 Br pz 320 -0.737982 8 Br pz + 173 0.612933 5 Br pz 269 -0.612933 7 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.703736D+00 Symmetry=eg + MO Center= -3.8D-13, -2.3D-13, -2.1D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.059946 1 C py 44 -1.059946 2 C py + 164 0.384242 5 Br s 260 0.384242 7 Br s + 176 -0.372291 5 Br pz 272 0.372291 7 Br pz + 147 0.360223 4 Br d -2 339 0.360223 8 Br d -2 + 173 0.337237 5 Br pz 269 -0.337237 7 Br pz + + Vector 252 Occ=0.000000D+00 E= 1.703736D+00 Symmetry=eg + MO Center= 7.6D-14, 3.0D-13, -1.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.059946 1 C px 43 -1.059946 2 C px + 116 -0.413586 4 Br s 308 -0.413586 8 Br s + 128 0.400722 4 Br pz 320 -0.400722 8 Br pz + 125 -0.362992 4 Br pz 317 0.362992 8 Br pz + 103 -0.348250 3 Br d 2 247 -0.348250 6 Br d 2 + + Vector 253 Occ=0.000000D+00 E= 1.714510D+00 Symmetry=a2g + MO Center= -6.4D-12, -1.7D-12, 2.5D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.499485 4 Br d -1 193 -0.499485 5 Br d 1 + 289 -0.499485 7 Br d 1 335 0.499485 8 Br d -1 + 148 -0.485389 4 Br d -1 198 0.485389 5 Br d 1 + 294 0.485389 7 Br d 1 340 -0.485389 8 Br d -1 + 95 -0.365649 3 Br d -1 97 0.365649 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.717021D+00 Symmetry=a1g + MO Center= -3.2D-12, -1.8D-12, -1.7D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.840869 1 C pz 45 -0.840869 2 C pz + 80 -0.486959 3 Br pz 128 -0.486959 4 Br pz + 176 -0.486959 5 Br pz 224 0.486959 6 Br pz + 272 0.486959 7 Br pz 320 0.486959 8 Br pz + 77 0.422556 3 Br pz 125 0.422556 4 Br pz + + Vector 255 Occ=0.000000D+00 E= 1.717663D+00 Symmetry=a2u + MO Center= -4.9D-13, -4.3D-13, 8.8D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.538430 1 C s 36 -5.538430 2 C s + 14 -2.774330 1 C pz 45 -2.774330 2 C pz + 4 -1.374037 1 C s 35 1.374037 2 C s + 3 0.873008 1 C s 34 -0.873008 2 C s + 11 -0.456843 1 C pz 42 -0.456843 2 C pz + + Vector 256 Occ=0.000000D+00 E= 1.718244D+00 Symmetry=eu + MO Center= 5.2D-12, 2.9D-12, 1.9D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.558580 5 Br px 270 -0.558580 7 Br px + 127 0.541044 4 Br py 319 0.541044 8 Br py + 177 0.471597 5 Br px 273 0.471597 7 Br px + 130 -0.454634 4 Br py 322 -0.454634 8 Br py + 171 0.400983 5 Br px 198 0.401756 5 Br d 1 + + Vector 257 Occ=0.000000D+00 E= 1.718244D+00 Symmetry=eu + MO Center= 5.4D-12, 1.0D-12, 1.1D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.471650 5 Br py 271 -0.471650 7 Br py + 126 -0.462292 4 Br px 172 0.464515 5 Br py + 268 0.464515 7 Br py 318 -0.462292 8 Br px + 123 0.450229 4 Br px 315 0.450229 8 Br px + 78 0.429914 3 Br px 222 0.429914 6 Br px + + Vector 258 Occ=0.000000D+00 E= 1.759412D+00 Symmetry=a2u + MO Center= 1.2D-13, 1.3D-13, 8.2D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.715180 1 C s 36 -7.715180 2 C s + 4 -3.667108 1 C s 35 3.667108 2 C s + 14 -1.784748 1 C pz 45 -1.784748 2 C pz + 3 1.755927 1 C s 34 -1.755927 2 C s + 68 -0.509841 3 Br s 116 -0.509841 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.770761D+00 Symmetry=eu + MO Center= -3.7D-13, -2.1D-13, -3.5D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.623812 5 Br py 271 0.623812 7 Br py + 126 0.573508 4 Br px 318 0.573508 8 Br px + 172 -0.556694 5 Br py 268 -0.556694 7 Br py + 164 0.525191 5 Br s 260 -0.525191 7 Br s + 123 -0.511399 4 Br px 315 -0.511399 8 Br px + + Vector 260 Occ=0.000000D+00 E= 1.770761D+00 Symmetry=eu + MO Center= -2.2D-13, -1.2D-13, 2.0D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.586114 3 Br s 212 -0.586114 6 Br s + 78 0.543208 3 Br px 222 0.543208 6 Br px + 79 -0.522423 3 Br py 223 -0.522423 6 Br py + 75 -0.486359 3 Br px 219 -0.486359 6 Br px + 76 0.466822 3 Br py 220 0.466822 6 Br py + + Vector 261 Occ=0.000000D+00 E= 1.804741D+00 Symmetry=eg + MO Center= 4.3D-13, -1.1D-13, -7.3D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.695961 1 C px 43 -2.695961 2 C px + 13 -2.329349 1 C py 44 2.329349 2 C py + 68 1.368692 3 Br s 212 1.368692 6 Br s + 116 -0.770819 4 Br s 308 -0.770819 8 Br s + 164 -0.597873 5 Br s 260 -0.597873 7 Br s + + Vector 262 Occ=0.000000D+00 E= 1.804741D+00 Symmetry=eg + MO Center= 7.2D-13, 7.9D-13, 1.4D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.695961 1 C py 44 -2.695961 2 C py + 12 2.329349 1 C px 43 -2.329349 2 C px + 164 1.235247 5 Br s 260 1.235247 7 Br s + 116 -1.135397 4 Br s 308 -1.135397 8 Br s + 175 0.705150 5 Br py 271 -0.705150 7 Br py + + Vector 263 Occ=0.000000D+00 E= 1.862275D+00 Symmetry=a1g + MO Center= 1.0D-13, 1.1D-14, -2.3D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.444631 1 C pz 45 -1.444631 2 C pz + 5 0.880591 1 C s 36 0.880591 2 C s + 3 -0.658050 1 C s 34 -0.658050 2 C s + 68 -0.658862 3 Br s 116 -0.658862 4 Br s + 164 -0.658862 5 Br s 212 -0.658862 6 Br s + + Vector 264 Occ=0.000000D+00 E= 1.870691D+00 Symmetry=eg + MO Center= -6.3D-13, -2.4D-12, -2.5D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.574992 1 C py 44 -3.574992 2 C py + 12 3.546626 1 C px 43 -3.546626 2 C px + 116 -1.762586 4 Br s 164 1.770712 5 Br s + 260 1.770712 7 Br s 308 -1.762586 8 Br s + 126 0.748383 4 Br px 175 0.750136 5 Br py + + Vector 265 Occ=0.000000D+00 E= 1.870691D+00 Symmetry=eg + MO Center= 1.4D-13, 1.4D-14, 2.2D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.574992 1 C px 43 -3.574992 2 C px + 13 -3.546626 1 C py 44 3.546626 2 C py + 68 2.039951 3 Br s 212 2.039951 6 Br s + 116 -1.027012 4 Br s 308 -1.027012 8 Br s + 164 -1.012939 5 Br s 260 -1.012939 7 Br s + + Vector 266 Occ=0.000000D+00 E= 1.872561D+00 Symmetry=a1u + MO Center= -5.6D-13, 1.1D-12, -1.4D-11, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.694446 3 Br d 2 247 -0.694446 6 Br d 2 + 147 0.601408 4 Br d -2 195 -0.601408 5 Br d -2 + 291 0.601408 7 Br d -2 339 -0.601408 8 Br d -2 + 98 -0.592076 3 Br d 2 242 0.592076 6 Br d 2 + 142 -0.512753 4 Br d -2 190 0.512753 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.878778D+00 Symmetry=a2g + MO Center= 2.8D-13, -1.1D-14, 1.4D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.728987 3 Br d 2 247 0.728987 6 Br d 2 + 147 0.631321 4 Br d -2 195 -0.631321 5 Br d -2 + 291 -0.631321 7 Br d -2 339 0.631321 8 Br d -2 + 98 -0.607867 3 Br d 2 242 -0.607867 6 Br d 2 + 142 -0.526428 4 Br d -2 190 0.526428 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.895666D+00 Symmetry=eu + MO Center= 4.9D-13, 3.2D-13, 4.0D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.740155 3 Br s 212 -0.740155 6 Br s + 101 -0.558619 3 Br d 0 245 0.558619 6 Br d 0 + 80 -0.476492 3 Br pz 224 -0.476492 6 Br pz + 96 0.451339 3 Br d 0 240 -0.451339 6 Br d 0 + 67 -0.444499 3 Br s 211 0.444499 6 Br s + + Vector 269 Occ=0.000000D+00 E= 1.895666D+00 Symmetry=eu + MO Center= 2.3D-13, -2.0D-13, 5.6D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.652628 5 Br s 260 0.652628 7 Br s + 116 0.629358 4 Br s 308 -0.629358 8 Br s + 197 0.492559 5 Br d 0 293 -0.492559 7 Br d 0 + 175 -0.487055 5 Br py 271 -0.487055 7 Br py + 149 -0.474997 4 Br d 0 341 0.474997 8 Br d 0 + + Vector 270 Occ=0.000000D+00 E= 1.944030D+00 Symmetry=a2u + MO Center= 3.6D-13, 3.5D-13, -4.6D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.531946 1 C s 36 -12.531946 2 C s + 11 -1.734825 1 C pz 42 -1.734825 2 C pz + 4 -1.717283 1 C s 35 1.717283 2 C s + 14 -1.602613 1 C pz 45 -1.602613 2 C pz + 68 -1.475481 3 Br s 116 -1.475481 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.979761D+00 Symmetry=eu + MO Center= 1.6D-14, 7.5D-15, 1.2D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.901795 3 Br s 212 -1.901795 6 Br s + 12 1.663805 1 C px 43 1.663805 2 C px + 13 -1.506347 1 C py 44 -1.506347 2 C py + 116 -1.032703 4 Br s 308 1.032703 8 Br s + 80 -1.014782 3 Br pz 224 -1.014782 6 Br pz + + Vector 272 Occ=0.000000D+00 E= 1.979761D+00 Symmetry=eu + MO Center= -5.0D-13, -8.6D-14, 4.7D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.694233 5 Br s 260 -1.694233 7 Br s + 13 1.663805 1 C py 44 1.663805 2 C py + 116 -1.599773 4 Br s 308 1.599773 8 Br s + 12 1.506347 1 C px 43 1.506347 2 C px + 24 0.919309 1 C d 2 55 -0.919309 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.995423D+00 Symmetry=eg + MO Center= 9.6D-14, -2.8D-13, 4.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.295282 1 C px 43 -1.295282 2 C px + 126 -0.752646 4 Br px 318 0.752646 8 Br px + 23 0.669358 1 C d 1 54 0.669358 2 C d 1 + 123 0.598560 4 Br px 315 -0.598560 8 Br px + 13 0.522498 1 C py 44 -0.522498 2 C py + + Vector 274 Occ=0.000000D+00 E= 1.995423D+00 Symmetry=eg + MO Center= 1.0D-13, 6.2D-13, -4.8D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.295282 1 C py 44 -1.295282 2 C py + 175 -0.685522 5 Br py 271 0.685522 7 Br py + 21 -0.669358 1 C d -1 52 -0.669358 2 C d -1 + 79 -0.642099 3 Br py 223 0.642099 6 Br py + 99 -0.562743 3 Br d -2 243 -0.562743 6 Br d -2 + + Vector 275 Occ=0.000000D+00 E= 1.996713D+00 Symmetry=a1g + MO Center= 1.5D-13, -2.9D-14, 7.7D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.675226 1 C s 35 3.675226 2 C s + 5 -2.422109 1 C s 36 -2.422109 2 C s + 3 -1.174837 1 C s 34 -1.174837 2 C s + 11 -0.540185 1 C pz 42 0.540185 2 C pz + 68 0.497517 3 Br s 116 0.497517 4 Br s + + Vector 276 Occ=0.000000D+00 E= 2.009964D+00 Symmetry=a2u + MO Center= 1.5D-12, 7.5D-13, -4.0D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 21.704010 1 C s 36 -21.704010 2 C s + 14 -8.077978 1 C pz 45 -8.077978 2 C pz + 4 -4.694562 1 C s 35 4.694562 2 C s + 68 -1.348244 3 Br s 116 -1.348244 4 Br s + 164 -1.348244 5 Br s 212 1.348244 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.198920D+00 Symmetry=eg + MO Center= 4.4D-13, 2.1D-12, 3.2D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.962394 1 C py 44 -4.962394 2 C py + 12 -2.396078 1 C px 43 2.396078 2 C px + 68 -2.324685 3 Br s 212 -2.324685 6 Br s + 164 1.864472 5 Br s 260 1.864472 7 Br s + 21 1.086879 1 C d -1 52 1.086879 2 C d -1 + + Vector 278 Occ=0.000000D+00 E= 2.198920D+00 Symmetry=eg + MO Center= -1.0D-12, 2.3D-12, 2.2D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.962394 1 C px 43 -4.962394 2 C px + 116 -2.418611 4 Br s 308 -2.418611 8 Br s + 13 2.396078 1 C py 44 -2.396078 2 C py + 164 1.607862 5 Br s 260 1.607862 7 Br s + 126 1.127150 4 Br px 318 -1.127150 8 Br px + + Vector 279 Occ=0.000000D+00 E= 2.208218D+00 Symmetry=eu + MO Center= 1.1D-12, -2.1D-12, -2.1D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.440292 1 C px 43 3.440292 2 C px + 116 -2.517432 4 Br s 308 2.517432 8 Br s + 13 1.736324 1 C py 44 1.736324 2 C py + 164 1.713389 5 Br s 260 -1.713389 7 Br s + 128 1.110893 4 Br pz 320 1.110893 8 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.208218D+00 Symmetry=eu + MO Center= -1.8D-13, -1.7D-12, 2.8D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.440292 1 C py 44 3.440292 2 C py + 68 -2.442666 3 Br s 212 2.442666 6 Br s + 164 1.917654 5 Br s 260 -1.917654 7 Br s + 12 -1.736324 1 C px 43 -1.736324 2 C px + 80 1.077900 3 Br pz 224 1.077900 6 Br pz + + Vector 281 Occ=0.000000D+00 E= 2.269932D+00 Symmetry=a2u + MO Center= 2.4D-13, 1.7D-13, 2.4D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.207262 1 C s 35 -7.207262 2 C s + 3 -2.461033 1 C s 34 2.461033 2 C s + 68 -1.634604 3 Br s 116 -1.634604 4 Br s + 164 -1.634604 5 Br s 212 1.634604 6 Br s + 260 1.634604 7 Br s 308 1.634604 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.282146D+00 Symmetry=a1g + MO Center= 3.2D-13, -9.6D-14, -7.2D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.846116 1 C s 35 4.846116 2 C s + 5 -3.655220 1 C s 36 -3.655220 2 C s + 14 3.313181 1 C pz 45 -3.313181 2 C pz + 3 -1.199320 1 C s 34 -1.199320 2 C s + 80 -1.181402 3 Br pz 128 -1.181402 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.510063D+00 Symmetry=a1g + MO Center= -1.3D-12, -2.9D-13, -8.0D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.491804 1 C s 36 2.491804 2 C s + 4 2.321970 1 C s 35 2.321970 2 C s + 68 -2.129647 3 Br s 116 -2.129647 4 Br s + 164 -2.129647 5 Br s 212 -2.129647 6 Br s + 260 -2.129647 7 Br s 308 -2.129647 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.580579D+00 Symmetry=eg + MO Center= 4.9D-14, 4.6D-14, 1.8D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.012821 3 Br s 212 2.012821 6 Br s + 9 1.885925 1 C px 40 -1.885925 2 C px + 116 -1.344098 4 Br s 308 -1.344098 8 Br s + 10 -1.273814 1 C py 41 1.273814 2 C py + 79 -1.079036 3 Br py 223 1.079036 6 Br py + + Vector 285 Occ=0.000000D+00 E= 2.580579D+00 Symmetry=eg + MO Center= -9.3D-13, 3.3D-14, -5.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.938118 5 Br s 260 1.938118 7 Br s + 10 1.885925 1 C py 41 -1.885925 2 C py + 116 -1.548191 4 Br s 308 -1.548191 8 Br s + 175 1.386907 5 Br py 271 -1.386907 7 Br py + 9 1.273814 1 C px 40 -1.273814 2 C px + + Vector 286 Occ=0.000000D+00 E= 2.586133D+00 Symmetry=eu + MO Center= 8.6D-13, 2.3D-13, 6.2D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.892220 5 Br s 260 2.892220 7 Br s + 116 2.728818 4 Br s 308 -2.728818 8 Br s + 175 -1.863932 5 Br py 271 -1.863932 7 Br py + 126 -1.770126 4 Br px 318 -1.770126 8 Br px + 13 -1.586575 1 C py 44 -1.586575 2 C py + + Vector 287 Occ=0.000000D+00 E= 2.586133D+00 Symmetry=eu + MO Center= 1.1D-12, -1.5D-14, -1.3D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.245308 3 Br s 212 -3.245308 6 Br s + 116 -1.764164 4 Br s 308 1.764164 8 Br s + 12 1.586575 1 C px 43 1.586575 2 C px + 79 -1.506916 3 Br py 223 -1.506916 6 Br py + 78 1.478914 3 Br px 164 -1.481144 5 Br s + + Vector 288 Occ=0.000000D+00 E= 2.668627D+00 Symmetry=a2u + MO Center= 1.1D-13, 9.3D-15, -1.1D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.796000 1 C s 35 -11.796000 2 C s + 11 -8.644183 1 C pz 42 -8.644183 2 C pz + 5 -6.089482 1 C s 36 6.089482 2 C s + 22 3.478175 1 C d 0 53 -3.478175 2 C d 0 + 3 -2.439299 1 C s 34 2.439299 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.699945D+00 Symmetry=a1g + MO Center= -3.9D-14, -7.3D-15, 1.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.928281 1 C pz 45 -1.928281 2 C pz + 4 1.841210 1 C s 35 1.841210 2 C s + 5 -1.594015 1 C s 36 -1.594015 2 C s + 17 0.579594 1 C d 0 48 0.579594 2 C d 0 + 11 -0.564603 1 C pz 42 0.564603 2 C pz + + Vector 290 Occ=0.000000D+00 E= 2.948832D+00 Symmetry=eu + MO Center= 1.7D-13, -9.4D-14, -5.1D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.645178 3 Br s 212 -2.645178 6 Br s + 116 -1.437996 4 Br s 308 1.437996 8 Br s + 9 1.328039 1 C px 40 1.328039 2 C px + 164 -1.207182 5 Br s 260 1.207182 7 Br s + 10 -1.200647 1 C py 41 -1.200647 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.948832D+00 Symmetry=eu + MO Center= 1.7D-13, 4.1D-14, 1.4D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.357421 5 Br s 260 2.357421 7 Br s + 116 2.224161 4 Br s 308 -2.224161 8 Br s + 175 -1.473940 5 Br py 271 -1.473940 7 Br py + 126 -1.393317 4 Br px 318 -1.393317 8 Br px + 10 -1.328039 1 C py 41 -1.328039 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.958838D+00 Symmetry=a1u + MO Center= 2.9D-14, -6.4D-15, -1.5D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530183 1 C f -3 31 0.530183 1 C f 3 + 56 0.530183 2 C f -3 62 0.530183 2 C f 3 + 103 0.209451 3 Br d 2 247 -0.209451 6 Br d 2 + 147 0.181390 4 Br d -2 195 -0.181390 5 Br d -2 + 291 0.181390 7 Br d -2 339 -0.181390 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.045982D+00 Symmetry=eg + MO Center= -1.6D-13, -9.3D-14, -7.6D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.369715 1 C px 40 -1.369715 2 C px + 116 -1.280107 4 Br s 308 -1.280107 8 Br s + 164 1.055081 5 Br s 260 1.055081 7 Br s + 126 1.014984 4 Br px 318 -1.014984 8 Br px + 10 0.977886 1 C py 41 -0.977886 2 C py + + Vector 294 Occ=0.000000D+00 E= 3.045982D+00 Symmetry=eg + MO Center= -6.0D-14, 5.6D-14, -3.7D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.369715 1 C py 41 -1.369715 2 C py + 68 -1.348221 3 Br s 212 -1.348221 6 Br s + 9 -0.977886 1 C px 40 0.977886 2 C px + 164 0.868989 5 Br s 260 0.868989 7 Br s + 78 -0.788404 3 Br px 222 0.788404 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.135671D+00 Symmetry=a2g + MO Center= -4.2D-16, -5.5D-15, 1.5D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547781 1 C f -3 31 0.547781 1 C f 3 + 56 -0.547781 2 C f -3 62 -0.547781 2 C f 3 + 103 0.238510 3 Br d 2 247 0.238510 6 Br d 2 + 147 0.206556 4 Br d -2 195 -0.206556 5 Br d -2 + 291 -0.206556 7 Br d -2 339 0.206556 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.168064D+00 Symmetry=a2u + MO Center= 3.2D-14, -3.0D-15, 1.5D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.903598 1 C s 35 -4.903598 2 C s + 5 3.861174 1 C s 36 -3.861174 2 C s + 11 -3.491772 1 C pz 42 -3.491772 2 C pz + 22 2.377147 1 C d 0 53 -2.377147 2 C d 0 + 14 -1.366189 1 C pz 45 -1.366189 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.298732D+00 Symmetry=eu + MO Center= -2.1D-15, 2.8D-17, -6.9D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760776 1 C py 44 0.760776 2 C py + 12 0.687935 1 C px 43 0.687935 2 C px + 30 -0.549110 1 C f 2 61 -0.549110 2 C f 2 + 16 -0.448160 1 C d -1 47 0.448160 2 C d -1 + 18 0.405251 1 C d 1 49 -0.405251 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.298732D+00 Symmetry=eu + MO Center= 1.4D-15, 2.0D-14, -8.7D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.760776 1 C px 43 0.760776 2 C px + 13 -0.687935 1 C py 44 -0.687935 2 C py + 26 -0.549110 1 C f -2 57 -0.549110 2 C f -2 + 18 0.448160 1 C d 1 49 -0.448160 2 C d 1 + 68 0.438356 3 Br s 212 -0.438356 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.402557D+00 Symmetry=eg + MO Center= -6.8D-14, -2.8D-14, -2.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.641250 1 C d 1 54 1.641250 2 C d 1 + 12 -1.423774 1 C px 43 1.423774 2 C px + 9 0.978970 1 C px 40 -0.978970 2 C px + 18 -0.771003 1 C d 1 49 -0.771003 2 C d 1 + 116 0.514234 4 Br s 308 0.514234 8 Br s + + Vector 300 Occ=0.000000D+00 E= 3.402557D+00 Symmetry=eg + MO Center= 4.0D-14, 5.5D-14, -2.1D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.641250 1 C d -1 52 1.641250 2 C d -1 + 13 1.423774 1 C py 44 -1.423774 2 C py + 10 -0.978970 1 C py 41 0.978970 2 C py + 16 -0.771003 1 C d -1 47 -0.771003 2 C d -1 + 164 0.501932 5 Br s 260 0.501932 7 Br s + + Vector 301 Occ=0.000000D+00 E= 3.409078D+00 Symmetry=eu + MO Center= -5.0D-14, 1.0D-14, 1.9D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.014017 1 C d -2 51 -1.014017 2 C d -2 + 15 -0.707086 1 C d -2 46 0.707086 2 C d -2 + 26 -0.421310 1 C f -2 57 -0.421310 2 C f -2 + 12 0.354109 1 C px 23 0.353511 1 C d 1 + 43 0.354109 2 C px 54 -0.353511 2 C d 1 + + Vector 302 Occ=0.000000D+00 E= 3.409078D+00 Symmetry=eu + MO Center= 2.5D-14, -5.2D-14, 3.1D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.014017 1 C d 2 55 -1.014017 2 C d 2 + 19 -0.707086 1 C d 2 50 0.707086 2 C d 2 + 30 -0.421310 1 C f 2 61 -0.421310 2 C f 2 + 13 0.354109 1 C py 21 -0.353511 1 C d -1 + 44 0.354109 2 C py 52 0.353511 2 C d -1 + + Vector 303 Occ=0.000000D+00 E= 3.460278D+00 Symmetry=eg + MO Center= -2.3D-12, -6.2D-15, -2.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -2.192685 4 Br s 308 -2.192685 8 Br s + 9 2.004746 1 C px 40 -2.004746 2 C px + 126 1.560614 4 Br px 318 -1.560614 8 Br px + 68 1.533412 3 Br s 212 1.533412 6 Br s + 23 -1.058893 1 C d 1 54 -1.058893 2 C d 1 + + Vector 304 Occ=0.000000D+00 E= 3.460278D+00 Symmetry=eg + MO Center= 3.2D-14, -1.0D-12, 2.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.151263 5 Br s 260 2.151263 7 Br s + 10 2.004746 1 C py 41 -2.004746 2 C py + 68 -1.646579 3 Br s 212 -1.646579 6 Br s + 175 1.532223 5 Br py 271 -1.532223 7 Br py + 21 1.058893 1 C d -1 52 1.058893 2 C d -1 + + Vector 305 Occ=0.000000D+00 E= 3.469872D+00 Symmetry=a2u + MO Center= 2.5D-12, 1.2D-12, 2.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.071357 1 C pz 42 4.071357 2 C pz + 5 3.839893 1 C s 36 -3.839893 2 C s + 22 -1.936787 1 C d 0 53 1.936787 2 C d 0 + 68 -1.802244 3 Br s 116 -1.802244 4 Br s + 164 -1.802244 5 Br s 212 1.802244 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.597811D+00 Symmetry=a1g + MO Center= -7.7D-14, 1.6D-14, 9.9D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.159469 1 C s 35 2.159469 2 C s + 5 1.658512 1 C s 36 1.658512 2 C s + 68 -1.469677 3 Br s 116 -1.469677 4 Br s + 164 -1.469677 5 Br s 212 -1.469677 6 Br s + 260 -1.469677 7 Br s 308 -1.469677 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.738663D+00 Symmetry=eu + MO Center= 9.5D-14, 1.1D-13, 1.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.798079 5 Br s 260 1.798079 7 Br s + 116 1.696340 4 Br s 308 -1.696340 8 Br s + 24 -1.485157 1 C d 2 55 1.485157 2 C d 2 + 175 -1.119653 5 Br py 271 -1.119653 7 Br py + 10 -1.058436 1 C py 41 -1.058436 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.738663D+00 Symmetry=eu + MO Center= 4.5D-14, -1.1D-13, 2.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.017504 3 Br s 212 -2.017504 6 Br s + 20 1.485157 1 C d -2 51 -1.485157 2 C d -2 + 116 -1.096860 4 Br s 308 1.096860 8 Br s + 9 1.058436 1 C px 40 1.058436 2 C px + 10 -0.956811 1 C py 41 -0.956811 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.866065D+00 Symmetry=a1g + MO Center= -1.0D-13, -3.7D-15, -1.6D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067615 1 C d 0 53 1.067615 2 C d 0 + 3 -0.715721 1 C s 34 -0.715721 2 C s + 17 -0.648451 1 C d 0 48 -0.648451 2 C d 0 + 28 -0.547102 1 C f 0 59 0.547102 2 C f 0 + 8 0.522403 1 C pz 39 -0.522403 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.918698D+00 Symmetry=eg + MO Center= -3.6D-14, -3.7D-14, 6.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.348329 1 C py 44 -1.348329 2 C py + 21 1.297514 1 C d -1 52 1.297514 2 C d -1 + 68 -1.185671 3 Br s 212 -1.185671 6 Br s + 12 -1.058530 1 C px 43 1.058530 2 C px + 23 1.018636 1 C d 1 54 1.018636 2 C d 1 + + Vector 311 Occ=0.000000D+00 E= 3.918698D+00 Symmetry=eg + MO Center= -3.1D-13, -1.4D-13, -1.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.348329 1 C px 43 -1.348329 2 C px + 23 -1.297514 1 C d 1 54 -1.297514 2 C d 1 + 116 -1.098202 4 Br s 308 -1.098202 8 Br s + 13 1.058530 1 C py 44 -1.058530 2 C py + 21 1.018636 1 C d -1 52 1.018636 2 C d -1 + + Vector 312 Occ=0.000000D+00 E= 3.995463D+00 Symmetry=eg + MO Center= -3.0D-12, -3.7D-13, -1.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 1.148417 4 Br d -1 330 1.148417 8 Br d -1 + 143 -1.118629 4 Br d -1 335 -1.118629 8 Br d -1 + 92 -0.755324 3 Br d 1 236 -0.755324 6 Br d 1 + 97 0.735458 3 Br d 1 241 0.735458 6 Br d 1 + 90 0.488114 3 Br d -1 234 0.488114 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.995463D+00 Symmetry=eg + MO Center= -4.6D-13, 6.1D-13, -1.2D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.145422 5 Br d 1 284 1.145422 7 Br d 1 + 193 -1.115713 5 Br d 1 289 -1.115713 7 Br d 1 + 90 -0.759208 3 Br d -1 234 -0.759208 6 Br d -1 + 95 0.739243 3 Br d -1 239 0.739243 6 Br d -1 + 92 0.494103 3 Br d 1 236 0.494103 6 Br d 1 + + Vector 314 Occ=0.000000D+00 E= 4.031413D+00 Symmetry=a1u + MO Center= 1.4D-12, 6.4D-14, -2.7D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.949628 4 Br d -1 188 -0.949628 5 Br d 1 + 284 0.949628 7 Br d 1 330 -0.949628 8 Br d -1 + 143 -0.943716 4 Br d -1 193 0.943716 5 Br d 1 + 289 -0.943716 7 Br d 1 335 0.943716 8 Br d -1 + 90 -0.695176 3 Br d -1 92 0.695176 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.039203D+00 Symmetry=eu + MO Center= -6.5D-12, -4.1D-12, -3.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.902207 5 Br d 0 288 -0.902207 7 Br d 0 + 187 -0.886190 5 Br d 0 283 0.886190 7 Br d 0 + 144 -0.851578 4 Br d 0 336 0.851578 8 Br d 0 + 139 0.836460 4 Br d 0 331 -0.836460 8 Br d 0 + 189 0.706157 5 Br d 2 194 -0.708583 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.039203D+00 Symmetry=eu + MO Center= -2.7D-12, 5.9D-13, -1.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.012548 3 Br d 0 240 1.012548 6 Br d 0 + 91 0.994573 3 Br d 0 235 -0.994573 6 Br d 0 + 89 -0.900148 3 Br d -2 94 0.899156 3 Br d -2 + 233 0.900148 6 Br d -2 238 -0.899156 6 Br d -2 + 144 0.550120 4 Br d 0 336 -0.550120 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.058791D+00 Symmetry=a1g + MO Center= 6.3D-12, 2.7D-12, -2.3D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.837099 3 Br d 0 139 -0.837099 4 Br d 0 + 187 -0.837099 5 Br d 0 235 -0.837099 6 Br d 0 + 283 -0.837099 7 Br d 0 331 -0.837099 8 Br d 0 + 14 0.824723 1 C pz 45 -0.824723 2 C pz + 96 0.824523 3 Br d 0 144 0.824523 4 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.060749D+00 Symmetry=eg + MO Center= -3.9D-12, -9.6D-13, 5.5D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.780481 4 Br d 2 333 0.780481 8 Br d 2 + 146 -0.762879 4 Br d 2 338 -0.762879 8 Br d 2 + 12 0.681209 1 C px 43 -0.681209 2 C px + 145 -0.658646 4 Br d 1 337 -0.658646 8 Br d 1 + 140 0.647554 4 Br d 1 332 0.647554 8 Br d 1 + + Vector 319 Occ=0.000000D+00 E= 4.060749D+00 Symmetry=eg + MO Center= 7.2D-13, -1.4D-12, -1.4D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.763006 3 Br d -2 233 0.763006 6 Br d -2 + 94 -0.745690 3 Br d -2 238 -0.745690 6 Br d -2 + 189 -0.703553 5 Br d 2 285 -0.703553 7 Br d 2 + 194 0.689018 5 Br d 2 290 0.689018 7 Br d 2 + 13 -0.681209 1 C py 44 0.681209 2 C py + + Vector 320 Occ=0.000000D+00 E= 4.071441D+00 Symmetry=a2u + MO Center= 7.3D-12, 3.3D-12, 2.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.438263 1 C s 36 -9.438263 2 C s + 14 -3.586980 1 C pz 45 -3.586980 2 C pz + 96 -0.830899 3 Br d 0 144 -0.830899 4 Br d 0 + 192 -0.830899 5 Br d 0 240 0.830899 6 Br d 0 + 288 0.830899 7 Br d 0 336 0.830899 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077172D+00 Symmetry=a2g + MO Center= -5.0D-12, 1.2D-12, 2.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.868015 4 Br d -1 193 0.868015 5 Br d 1 + 289 0.868015 7 Br d 1 335 -0.868015 8 Br d -1 + 138 0.830976 4 Br d -1 188 -0.830976 5 Br d 1 + 284 -0.830976 7 Br d 1 330 0.830976 8 Br d -1 + 98 0.694988 3 Br d 2 242 0.694988 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.093726D+00 Symmetry=eu + MO Center= 3.4D-12, -2.3D-12, 7.0D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.026292 3 Br d 1 241 -1.026292 6 Br d 1 + 95 -1.014132 3 Br d -1 239 1.014132 6 Br d -1 + 92 -0.984761 3 Br d 1 236 0.984761 6 Br d 1 + 90 0.970069 3 Br d -1 234 -0.970069 6 Br d -1 + 143 -0.720552 4 Br d -1 335 0.720552 8 Br d -1 + + Vector 323 Occ=0.000000D+00 E= 4.093726D+00 Symmetry=eu + MO Center= 2.7D-12, 9.3D-13, 2.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.262198 5 Br d 1 289 1.262198 7 Br d 1 + 188 1.214288 5 Br d 1 284 -1.214288 7 Br d 1 + 143 -1.195790 4 Br d -1 335 1.195790 8 Br d -1 + 138 1.151631 4 Br d -1 330 -1.151631 8 Br d -1 + 198 0.482987 5 Br d 1 294 -0.482987 7 Br d 1 + + Vector 324 Occ=0.000000D+00 E= 4.174389D+00 Symmetry=a1u + MO Center= -1.3D-12, -2.9D-13, -1.2D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.138236 3 Br d 2 242 1.138236 6 Br d 2 + 93 1.039146 3 Br d 2 237 -1.039146 6 Br d 2 + 142 -0.985741 4 Br d -2 190 0.985741 5 Br d -2 + 286 -0.985741 7 Br d -2 334 0.985741 8 Br d -2 + 137 0.899927 4 Br d -2 185 -0.899927 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.216823D+00 Symmetry=eg + MO Center= 7.8D-14, 9.1D-13, -6.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.899106 3 Br d 0 240 0.899106 6 Br d 0 + 142 -0.871953 4 Br d -2 334 -0.871953 8 Br d -2 + 190 -0.811661 5 Br d -2 286 -0.811661 7 Br d -2 + 137 0.805887 4 Br d -2 329 0.805887 8 Br d -2 + 91 -0.767429 3 Br d 0 235 -0.767429 6 Br d 0 + + Vector 326 Occ=0.000000D+00 E= 4.216823D+00 Symmetry=eg + MO Center= -3.6D-13, -9.2D-13, -6.3D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.177752 3 Br d 2 242 -1.177752 6 Br d 2 + 93 1.074701 3 Br d 2 237 1.074701 6 Br d 2 + 144 -0.801939 4 Br d 0 336 -0.801939 8 Br d 0 + 145 0.771040 4 Br d 1 337 0.771040 8 Br d 1 + 192 0.755358 5 Br d 0 288 0.755358 7 Br d 0 + + Vector 327 Occ=0.000000D+00 E= 4.233342D+00 Symmetry=eu + MO Center= -1.6D-12, -9.7D-14, 6.0D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.074950 3 Br d 2 242 1.074950 6 Br d 2 + 93 0.979561 3 Br d 2 237 -0.979561 6 Br d 2 + 191 -0.831238 5 Br d -1 287 0.831238 7 Br d -1 + 186 0.810192 5 Br d -1 282 -0.810192 7 Br d -1 + 13 -0.800763 1 C py 44 -0.800763 2 C py + + Vector 328 Occ=0.000000D+00 E= 4.233342D+00 Symmetry=eu + MO Center= -1.7D-12, -7.2D-13, 6.5D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.800763 1 C px 43 0.800763 2 C px + 190 0.780646 5 Br d -2 286 -0.780646 7 Br d -2 + 96 -0.749670 3 Br d 0 240 0.749670 6 Br d 0 + 13 -0.723674 1 C py 44 -0.723674 2 C py + 142 0.724142 4 Br d -2 185 -0.724896 5 Br d -2 + + Vector 329 Occ=0.000000D+00 E= 4.254951D+00 Symmetry=a2g + MO Center= 1.1D-12, 3.6D-13, 1.4D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.012152 3 Br d 2 242 1.012152 6 Br d 2 + 93 -0.892050 3 Br d 2 237 -0.892050 6 Br d 2 + 142 0.876549 4 Br d -2 190 -0.876549 5 Br d -2 + 286 -0.876549 7 Br d -2 334 0.876549 8 Br d -2 + 137 -0.772538 4 Br d -2 185 0.772538 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.276458D+00 Symmetry=a1g + MO Center= 2.3D-13, -7.0D-14, -6.4D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730551 1 C pz 45 -1.730551 2 C pz + 145 0.859471 4 Br d 1 191 0.859471 5 Br d -1 + 287 0.859471 7 Br d -1 337 0.859471 8 Br d 1 + 140 -0.751121 4 Br d 1 186 -0.751121 5 Br d -1 + 282 -0.751121 7 Br d -1 332 -0.751121 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.292144D+00 Symmetry=a2u + MO Center= -1.0D-12, -1.0D-13, 6.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.451869 1 C pz 45 3.451869 2 C pz + 5 -3.070483 1 C s 36 3.070483 2 C s + 145 1.138341 4 Br d 1 191 1.138341 5 Br d -1 + 287 -1.138341 7 Br d -1 337 -1.138341 8 Br d 1 + 140 -0.995626 4 Br d 1 186 -0.995626 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.318635D+00 Symmetry=eg + MO Center= 1.1D-12, -4.1D-13, -3.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.378931 1 C py 44 -1.378931 2 C py + 96 -0.982995 3 Br d 0 142 -0.982927 4 Br d -2 + 240 -0.982995 6 Br d 0 334 -0.982927 8 Br d -2 + 137 0.909139 4 Br d -2 329 0.909139 8 Br d -2 + 91 0.870203 3 Br d 0 235 0.870203 6 Br d 0 + + Vector 333 Occ=0.000000D+00 E= 4.318635D+00 Symmetry=eg + MO Center= 1.8D-12, 7.8D-13, -5.6D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.378931 1 C px 43 -1.378931 2 C px + 98 1.096082 3 Br d 2 242 1.096082 6 Br d 2 + 93 -1.016506 3 Br d 2 237 -1.016506 6 Br d 2 + 144 -0.985246 4 Br d 0 336 -0.985246 8 Br d 0 + 139 0.872195 4 Br d 0 331 0.872195 8 Br d 0 + + Vector 334 Occ=0.000000D+00 E= 4.335584D+00 Symmetry=eu + MO Center= 8.8D-13, 7.0D-14, 5.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.927935 5 Br d -2 286 -0.927935 7 Br d -2 + 142 0.897970 4 Br d -2 334 -0.897970 8 Br d -2 + 96 0.870855 3 Br d 0 240 -0.870855 6 Br d 0 + 185 -0.852049 5 Br d -2 281 0.852049 7 Br d -2 + 137 -0.826992 4 Br d -2 329 0.826992 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.335584D+00 Symmetry=eu + MO Center= 1.2D-12, 4.5D-13, 4.7D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.087605 3 Br d 2 242 -1.087605 6 Br d 2 + 93 -0.985565 3 Br d 2 237 0.985565 6 Br d 2 + 192 0.775748 5 Br d 0 288 -0.775748 7 Br d 0 + 144 -0.732617 4 Br d 0 187 -0.732471 5 Br d 0 + 283 0.732471 7 Br d 0 336 0.732617 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.552818D+00 Symmetry=a2u + MO Center= 6.9D-14, 4.8D-14, 3.9D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.306919 1 C s 35 -6.306919 2 C s + 3 -2.197761 1 C s 34 2.197761 2 C s + 5 -1.669958 1 C s 36 1.669958 2 C s + 11 -1.069970 1 C pz 42 -1.069970 2 C pz + 68 -1.059182 3 Br s 116 -1.059182 4 Br s + + Vector 337 Occ=0.000000D+00 E= 4.636144D+00 Symmetry=eg + MO Center= -1.3D-11, -8.1D-12, -2.5D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.701704 4 Br s 308 2.701704 8 Br s + 12 -2.097497 1 C px 43 2.097497 2 C px + 126 -1.880021 4 Br px 318 1.880021 8 Br px + 9 -1.815350 1 C px 40 1.815350 2 C px + 164 -1.544490 5 Br s 260 -1.544490 7 Br s + + Vector 338 Occ=0.000000D+00 E= 4.636144D+00 Symmetry=eg + MO Center= -2.0D-12, -9.5D-12, 5.7D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.451542 3 Br s 212 2.451542 6 Br s + 164 -2.227948 5 Br s 260 -2.227948 7 Br s + 13 -2.097497 1 C py 44 2.097497 2 C py + 10 -1.815350 1 C py 41 1.815350 2 C py + 175 -1.527800 5 Br py 271 1.527800 7 Br py + + Vector 339 Occ=0.000000D+00 E= 4.656087D+00 Symmetry=eu + MO Center= 1.1D-11, 5.7D-12, 7.3D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.511057 5 Br s 260 3.511057 7 Br s + 116 3.474243 4 Br s 308 -3.474243 8 Br s + 175 -2.109126 5 Br py 271 -2.109126 7 Br py + 126 -2.088168 4 Br px 318 -2.088168 8 Br px + 13 -1.982178 1 C py 44 -1.982178 2 C py + + Vector 340 Occ=0.000000D+00 E= 4.656087D+00 Symmetry=eu + MO Center= 1.8D-12, 1.2D-11, 1.2D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.032965 3 Br s 212 -4.032965 6 Br s + 116 -2.048364 4 Br s 308 2.048364 8 Br s + 12 1.982178 1 C px 43 1.982178 2 C px + 164 -1.984601 5 Br s 260 1.984601 7 Br s + 13 -1.946318 1 C py 44 -1.946318 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.704046D+00 Symmetry=a2u + MO Center= 9.6D-13, 5.6D-13, 1.8D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.535089 1 C s 35 -14.535089 2 C s + 11 -10.915243 1 C pz 42 -10.915243 2 C pz + 22 4.459264 1 C d 0 53 -4.459264 2 C d 0 + 3 -2.951221 1 C s 34 2.951221 2 C s + 5 -2.613164 1 C s 36 2.613164 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.715405D+00 Symmetry=a1g + MO Center= 9.7D-13, -9.5D-13, 1.9D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.834761 1 C s 35 2.834761 2 C s + 5 2.772630 1 C s 36 2.772630 2 C s + 68 -2.306363 3 Br s 116 -2.306363 4 Br s + 164 -2.306363 5 Br s 212 -2.306363 6 Br s + 260 -2.306363 7 Br s 308 -2.306363 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.582893D+00 Symmetry=eg + MO Center= -8.9D-13, -6.8D-13, 3.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.663161 4 Br s 306 2.663161 8 Br s + 162 -2.118087 5 Br s 258 -2.118087 7 Br s + 113 -1.800331 4 Br s 305 -1.800331 8 Br s + 115 -1.765364 4 Br s 307 -1.765364 8 Br s + 116 1.515333 4 Br s 308 1.515333 8 Br s + + Vector 344 Occ=0.000000D+00 E= 7.582893D+00 Symmetry=eg + MO Center= -3.7D-15, 4.3D-15, -2.2D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.760455 3 Br s 210 2.760455 6 Br s + 65 -1.866102 3 Br s 209 -1.866102 6 Br s + 162 -1.852276 5 Br s 258 -1.852276 7 Br s + 67 -1.829858 3 Br s 211 -1.829858 6 Br s + 68 1.570693 3 Br s 212 1.570693 6 Br s + + Vector 345 Occ=0.000000D+00 E= 7.610278D+00 Symmetry=a2u + MO Center= 1.2D-12, 7.9D-13, 6.2D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.984153 1 C s 36 -3.984153 2 C s + 66 -1.991456 3 Br s 114 -1.991456 4 Br s + 162 -1.991456 5 Br s 210 1.991456 6 Br s + 258 1.991456 7 Br s 306 1.991456 8 Br s + 4 -1.886844 1 C s 35 1.886844 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.666977D+00 Symmetry=a1g + MO Center= -1.6D-12, 1.8D-13, 1.6D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.676708 1 C s 36 2.676708 2 C s + 66 -2.028301 3 Br s 114 -2.028301 4 Br s + 162 -2.028301 5 Br s 210 -2.028301 6 Br s + 258 -2.028301 7 Br s 306 -2.028301 8 Br s + 67 1.479785 3 Br s 68 -1.486875 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.704959D+00 Symmetry=eu + MO Center= 5.1D-13, 8.0D-13, -2.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548588 5 Br s 258 2.548588 7 Br s + 114 2.404530 4 Br s 306 -2.404530 8 Br s + 163 1.758494 5 Br s 259 -1.758494 7 Br s + 161 1.704057 5 Br s 257 -1.704057 7 Br s + 115 -1.659096 4 Br s 307 1.659096 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.704959D+00 Symmetry=eu + MO Center= 8.4D-13, -1.1D-12, -9.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859684 3 Br s 210 -2.859684 6 Br s + 67 -1.973147 3 Br s 211 1.973147 6 Br s + 65 -1.912064 3 Br s 209 1.912064 6 Br s + 68 1.665028 3 Br s 212 -1.665028 6 Br s + 114 -1.554599 4 Br s 306 1.554599 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203636D+01 Symmetry=a1g + MO Center= -3.7D-18, 4.7D-17, -4.0D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.304680 1 C s 35 2.304680 2 C s + 3 -1.585995 1 C s 34 -1.585995 2 C s + 2 1.249052 1 C s 33 1.249052 2 C s + 1 -0.984800 1 C s 32 -0.984800 2 C s + 5 -0.577014 1 C s 36 -0.577014 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.213790D+01 Symmetry=a2u + MO Center= -2.7D-17, 1.9D-16, 4.0D-13, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.371438 1 C s 36 -3.371438 2 C s + 4 -2.941440 1 C s 35 2.941440 2 C s + 3 1.684044 1 C s 34 -1.684044 2 C s + 2 -1.252945 1 C s 33 1.252945 2 C s + 14 -1.053848 1 C pz 45 -1.053848 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6431.212819154633 -0.000000000001 -0.000000000000 + -0.000000000001 6431.212819154633 0.000000000000 + -0.000000000000 0.000000000000 5663.294857945953 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 + + 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 -86.443748 -663.291947 -663.291947 1240.140146 + 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 -86.443748 -663.291947 -663.291947 1240.140146 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -89.105475 -834.354453 -834.354453 1579.603431 + + Line search: + step= 1.00 grad=-2.6D-03 hess= 1.5D-03 energy= -15528.031121 mode=downhill + new step= 0.87 predicted energy= -15528.031145 + 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 -0.00000000 0.00000000 0.77112936 + 2 C 6.0000 0.00000000 -0.00000000 -0.77112936 + 3 Br 35.0000 -1.28775860 1.28775860 1.44212996 + 4 Br 35.0000 1.75911097 0.47135236 1.44212996 + 5 Br 35.0000 -0.47135236 -1.75911097 1.44212996 + 6 Br 35.0000 1.28775860 -1.28775860 -1.44212996 + 7 Br 35.0000 0.47135236 1.75911097 -1.44212996 + 8 Br 35.0000 -1.75911097 -0.47135236 -1.44212996 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3380.3802371897 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + NWChem DFT Module + ----------------- + + + vdw 4 DOI 10.1002/jcc.21759 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + + 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 -0.00000000 0.00000000 0.77112936 + 2 C 6.0000 0.00000000 -0.00000000 -0.77112936 + 3 Br 35.0000 -1.28775860 1.28775860 1.44212996 + 4 Br 35.0000 1.75911097 0.47135236 1.44212996 + 5 Br 35.0000 -0.47135236 -1.75911097 1.44212996 + 6 Br 35.0000 1.28775860 -1.28775860 -1.44212996 + 7 Br 35.0000 0.47135236 1.75911097 -1.44212996 + 8 Br 35.0000 -1.75911097 -0.47135236 -1.44212996 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3380.3802371897 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.54226 + 2 Stretch 1 3 1.94085 + 3 Stretch 1 4 1.94085 + 4 Stretch 1 5 1.94085 + 5 Stretch 2 6 1.94085 + 6 Stretch 2 7 1.94085 + 7 Stretch 2 8 1.94085 + 8 Bend 1 2 6 110.22610 + 9 Bend 1 2 7 110.22610 + 10 Bend 1 2 8 110.22610 + 11 Bend 2 1 3 110.22610 + 12 Bend 2 1 4 110.22610 + 13 Bend 2 1 5 110.22610 + 14 Bend 3 1 4 108.70591 + 15 Bend 3 1 5 108.70591 + 16 Bend 4 1 5 108.70591 + 17 Bend 6 2 7 108.70591 + 18 Bend 6 2 8 108.70591 + 19 Bend 7 2 8 108.70591 + 20 Torsion 3 1 2 6 180.00000 + 21 Torsion 3 1 2 7 60.00000 + 22 Torsion 3 1 2 8 -60.00000 + 23 Torsion 4 1 2 6 60.00000 + 24 Torsion 4 1 2 7 -60.00000 + 25 Torsion 4 1 2 8 180.00000 + 26 Torsion 5 1 2 6 -60.00000 + 27 Torsion 5 1 2 7 180.00000 + 28 Torsion 5 1 2 8 60.00000 + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 222 + Alpha electrons : 111 + Beta electrons : 111 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + Br 1.15 140 13.0 974 + Grid pruning is: on + Number of quadrature shells: 210 + 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-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + + 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 -0.00000000 0.00000000 0.77112936 + 2 C 6.0000 0.00000000 -0.00000000 -0.77112936 + 3 Br 35.0000 -1.28775860 1.28775860 1.44212996 + 4 Br 35.0000 1.75911097 0.47135236 1.44212996 + 5 Br 35.0000 -0.47135236 -1.75911097 1.44212996 + 6 Br 35.0000 1.28775860 -1.28775860 -1.44212996 + 7 Br 35.0000 0.47135236 1.75911097 -1.44212996 + 8 Br 35.0000 -1.75911097 -0.47135236 -1.44212996 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3380.3802371897 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.54226 + 2 Stretch 1 3 1.94085 + 3 Stretch 1 4 1.94085 + 4 Stretch 1 5 1.94085 + 5 Stretch 2 6 1.94085 + 6 Stretch 2 7 1.94085 + 7 Stretch 2 8 1.94085 + 8 Bend 1 2 6 110.22610 + 9 Bend 1 2 7 110.22610 + 10 Bend 1 2 8 110.22610 + 11 Bend 2 1 3 110.22610 + 12 Bend 2 1 4 110.22610 + 13 Bend 2 1 5 110.22610 + 14 Bend 3 1 4 108.70591 + 15 Bend 3 1 5 108.70591 + 16 Bend 4 1 5 108.70591 + 17 Bend 6 2 7 108.70591 + 18 Bend 6 2 8 108.70591 + 19 Bend 7 2 8 108.70591 + 20 Torsion 3 1 2 6 180.00000 + 21 Torsion 3 1 2 7 60.00000 + 22 Torsion 3 1 2 8 -60.00000 + 23 Torsion 4 1 2 6 60.00000 + 24 Torsion 4 1 2 7 -60.00000 + 25 Torsion 4 1 2 8 180.00000 + 26 Torsion 5 1 2 6 -60.00000 + 27 Torsion 5 1 2 7 180.00000 + 28 Torsion 5 1 2 8 60.00000 + + Dispersion Parameters + --------------------- + + DFT-D3BJ Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.725700000000 + a1 parameter : 0.207600000000 + a2 parameter : 6.375000000000 + vdW contrib : -0.016782846674 + + + Loading old vectors from job with title : + +vdw 4 DOI 10.1002/jcc.21759 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg + 6 eu + + Orbital symmetries: + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eu + 26 eu 27 eg 28 eg 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u + 51 a2g 52 a1u 53 eu 54 eu 55 eg + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu + 66 eu 67 eg 68 eg 69 eg 70 eg + 71 eu 72 eu 73 a1u 74 a2g 75 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu + 91 eg 92 eg 93 a1g 94 a2u 95 a1g + 96 eu 97 eu 98 eg 99 eg 100 eg + 101 eg 102 a1g 103 a2u 104 eu 105 eu + 106 eu 107 eu 108 a1u 109 eg 110 eg + 111 a2g 112 a1g 113 a2u 114 eu 115 eu + 116 eg 117 eg 118 a2u 119 a1g 120 eu + 121 eu + + Time after variat. SCF: 887.4 + Time prior to 1st pass: 887.4 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -15528.0311409289 -1.89D+04 2.92D-05 1.62D-04 906.0 + d= 0,ls=0.0,diis 2 -15528.0311360688 4.86D-06 2.65D-05 1.21D-04 924.5 + d= 0,ls=0.0,diis 3 -15528.0311379367 -1.87D-06 1.31D-05 1.04D-04 943.1 + d= 0,ls=0.0,diis 4 -15528.0311503707 -1.24D-05 8.70D-07 2.12D-07 961.7 + d= 0,ls=0.0,diis 5 -15528.0311503942 -2.35D-08 1.49D-07 4.70D-09 980.3 + d= 0,ls=0.0,diis 6 -15528.0311503940 1.67D-10 3.79D-08 7.26D-10 998.9 + + + Total DFT energy = -15528.031150394034 + One electron energy = -28351.556408655022 + Coulomb energy = 10009.036142676448 + Exchange-Corr. energy = -565.874338758470 + Nuclear repulsion energy = 3380.380237189680 + + Dispersion correction = -0.016782846674 + + Numeric. integr. density = 222.000000869497 + + Total iterative time = 111.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 15.0 15.0 + a1u 5.0 5.0 + a2g 5.0 5.0 + a2u 14.0 14.0 + eg 36.0 36.0 + eu 36.0 36.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=eu + MO Center= 1.9D-16, -2.6D-16, -5.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575123 3 Br s 207 -0.575123 6 Br s + 111 -0.312662 4 Br s 303 0.312662 8 Br s + 159 -0.262461 5 Br s 255 0.262461 7 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=eu + MO Center= 3.3D-16, -2.4D-16, 6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512563 5 Br s 255 0.512563 7 Br s + 111 0.483580 4 Br s 303 -0.483580 8 Br s + 63 0.028984 3 Br s 207 -0.028984 6 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=a1g + MO Center= 3.3D-16, 1.9D-16, -5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=a2u + MO Center= 1.7D-16, 9.7D-17, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=eg + MO Center= -8.3D-17, 8.3D-17, 9.7D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.575738 5 Br s 255 0.575738 7 Br s + 63 -0.297900 3 Br s 207 -0.297900 6 Br s + 111 -0.277838 4 Br s 303 -0.277838 8 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837884D+02 Symmetry=eg + MO Center= 5.6D-17, 2.5D-16, -5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.504395 4 Br s 303 -0.504395 8 Br s + 63 0.492812 3 Br s 207 0.492812 6 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=eu + MO Center= -8.6D-09, 1.4D-08, 1.2D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599699 3 Br s 208 -0.599699 6 Br s + 112 -0.325962 4 Br s 304 0.325962 8 Br s + 160 -0.273737 5 Br s 256 0.273737 7 Br s + 63 -0.188065 3 Br s 207 0.188065 6 Br s + 111 0.102221 4 Br s 303 -0.102221 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=eu + MO Center= -3.9D-16, 1.4D-17, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534430 5 Br s 256 0.534430 7 Br s + 112 0.504278 4 Br s 304 -0.504278 8 Br s + 159 0.167597 5 Br s 255 -0.167597 7 Br s + 111 -0.158141 4 Br s 303 0.158141 8 Br s + 64 0.030152 3 Br s 208 -0.030152 6 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=a1g + MO Center= 1.2D-08, -1.1D-08, 2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=a2u + MO Center= -4.4D-16, 2.4D-16, 6.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=eg + MO Center= -1.4D-09, -4.2D-09, -3.8D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.600441 4 Br s 304 0.600441 8 Br s + 160 -0.301417 5 Br s 256 -0.301417 7 Br s + 64 -0.299024 3 Br s 208 -0.299024 6 Br s + 111 -0.188305 4 Br s 303 -0.188305 8 Br s + 159 0.094528 5 Br s 255 0.094528 7 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280939D+01 Symmetry=eg + MO Center= -1.8D-09, 5.9D-10, 2.6D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.520688 3 Br s 160 -0.519306 5 Br s + 208 0.520688 6 Br s 256 -0.519306 7 Br s + 63 -0.163293 3 Br s 159 0.162860 5 Br s + 207 -0.163293 6 Br s 255 0.162860 7 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658275D+01 Symmetry=a1g + MO Center= 2.6D-10, -7.7D-10, 8.7D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365317 4 Br px 166 -0.365317 5 Br py + 262 0.365317 7 Br py 309 -0.365317 8 Br px + 69 -0.267431 3 Br px 70 0.267431 3 Br py + 213 0.267431 6 Br px 214 -0.267431 6 Br py + 71 0.146424 3 Br pz 119 0.146424 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658274D+01 Symmetry=eu + MO Center= 2.7D-10, 2.9D-10, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.460194 5 Br py 262 0.460194 7 Br py + 117 0.434203 4 Br px 309 0.434203 8 Br px + 167 -0.183757 5 Br pz 263 -0.183757 7 Br pz + 119 0.173366 4 Br pz 311 0.173366 8 Br pz + 165 0.122816 5 Br px 261 0.122816 7 Br px + + Vector 15 Occ=2.000000D+00 E=-5.658274D+01 Symmetry=eu + MO Center= -4.3D-11, -2.9D-09, -4.6D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377865 3 Br px 70 -0.377940 3 Br py + 213 0.377865 6 Br px 214 -0.377940 6 Br py + 117 0.280414 4 Br px 309 0.280414 8 Br px + 166 -0.235343 5 Br py 262 -0.235343 7 Br py + 71 -0.206185 3 Br pz 215 -0.206185 6 Br pz + + Vector 16 Occ=2.000000D+00 E=-5.658274D+01 Symmetry=a2u + MO Center= 1.1D-16, -2.2D-16, -8.7D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365855 4 Br px 166 -0.365855 5 Br py + 262 -0.365855 7 Br py 309 0.365855 8 Br px + 69 -0.267824 3 Br px 70 0.267824 3 Br py + 213 -0.267824 6 Br px 214 0.267824 6 Br py + 71 0.145003 3 Br pz 119 0.145003 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eg + MO Center= 3.5D-10, 8.9D-11, -2.4D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.516937 5 Br py 262 -0.516937 7 Br py + 117 0.276477 4 Br px 309 -0.276477 8 Br px + 167 -0.205064 5 Br pz 263 0.205064 7 Br pz + 69 -0.176629 3 Br px 213 0.176629 6 Br px + 70 0.175664 3 Br py 214 -0.175664 6 Br py + + Vector 18 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eg + MO Center= -8.3D-10, 3.3D-09, 4.8D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.437265 4 Br px 309 -0.437265 8 Br px + 69 0.335008 3 Br px 70 -0.335515 3 Br py + 213 -0.335008 6 Br px 214 0.335515 6 Br py + 71 -0.181678 3 Br pz 215 0.181678 6 Br pz + 119 0.173504 4 Br pz 311 -0.173504 8 Br pz + + Vector 19 Occ=2.000000D+00 E=-5.657870D+01 Symmetry=a1g + MO Center= 1.8D-15, -1.5D-15, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378222 3 Br pz 119 0.378222 4 Br pz + 167 0.378222 5 Br pz 215 -0.378222 6 Br pz + 263 -0.378222 7 Br pz 311 -0.378222 8 Br pz + 117 -0.141459 4 Br px 166 0.141459 5 Br py + 262 -0.141459 7 Br py 309 0.141459 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657869D+01 Symmetry=eu + MO Center= 1.9D-15, 2.2D-15, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.471905 5 Br pz 263 -0.471905 7 Br pz + 119 0.449831 4 Br pz 311 0.449831 8 Br pz + 166 -0.169344 5 Br py 262 -0.169344 7 Br py + 117 -0.160088 4 Br px 309 -0.160088 8 Br px + 118 -0.073479 4 Br py 310 -0.073479 8 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657869D+01 Symmetry=eu + MO Center= 5.6D-17, -1.1D-16, 1.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.532164 3 Br pz 215 0.532164 6 Br pz + 119 -0.285200 4 Br pz 311 -0.285200 8 Br pz + 167 -0.246965 5 Br pz 263 -0.246965 7 Br pz + 69 0.146881 3 Br px 213 0.146881 6 Br px + 70 -0.143647 3 Br py 214 -0.143647 6 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= 1.4D-15, -3.9D-15, -5.3D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.484415 3 Br pz 215 -0.484415 6 Br pz + 119 -0.440107 4 Br pz 311 0.440107 8 Br pz + 117 0.162265 4 Br px 309 -0.162265 8 Br px + 70 -0.132518 3 Br py 214 0.132518 6 Br py + 69 0.129975 3 Br px 213 -0.129975 6 Br px + + Vector 23 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= 2.6D-15, 1.2D-15, -1.9D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.533773 5 Br pz 263 -0.533773 7 Br pz + 119 -0.305258 4 Br pz 311 0.305258 8 Br pz + 71 -0.228515 3 Br pz 215 0.228515 6 Br pz + 166 0.197644 5 Br py 262 -0.197644 7 Br py + 117 0.113875 4 Br px 309 -0.113875 8 Br px + + Vector 24 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=a2u + MO Center= 8.3D-17, 0.0D+00, -2.4D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378786 3 Br pz 119 0.378786 4 Br pz + 167 0.378786 5 Br pz 215 0.378786 6 Br pz + 263 0.378786 7 Br pz 311 0.378786 8 Br pz + 117 -0.140068 4 Br px 166 0.140068 5 Br py + 262 0.140068 7 Br py 309 -0.140068 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eg + MO Center= 1.8D-14, 1.0D-14, 6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.396702 3 Br px 70 0.397349 3 Br py + 213 -0.396702 6 Br px 214 -0.397349 6 Br py + 118 0.369628 4 Br py 310 -0.369628 8 Br py + 165 0.173702 5 Br px 261 -0.173702 7 Br px + 117 -0.097313 4 Br px 309 0.097313 8 Br px + + Vector 26 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eg + MO Center= -1.3D-15, 2.3D-15, -1.0D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.526098 5 Br px 261 -0.526098 7 Br px + 118 -0.412707 4 Br py 310 0.412707 8 Br py + 166 -0.141692 5 Br py 262 0.141692 7 Br py + 117 0.112129 4 Br px 309 -0.112129 8 Br px + 69 0.084408 3 Br px 213 -0.084408 6 Br px + + Vector 27 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eu + MO Center= -9.2D-15, -1.1D-14, 4.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.402975 3 Br px 213 0.402975 6 Br px + 70 0.400260 3 Br py 214 0.400260 6 Br py + 118 0.318911 4 Br py 310 0.318911 8 Br py + 165 0.221289 5 Br px 261 0.221289 7 Br px + 117 -0.101297 4 Br px 309 -0.101297 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eu + MO Center= 5.0D-16, -5.0D-16, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.505156 5 Br px 261 0.505156 7 Br px + 118 -0.449941 4 Br py 310 -0.449941 8 Br py + 166 -0.127355 5 Br py 262 -0.127355 7 Br py + 117 0.109119 4 Br px 309 0.109119 8 Br px + 70 0.054330 3 Br py 214 0.054330 6 Br py + + Vector 29 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=a2g + MO Center= -5.4D-15, -6.3D-15, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=a1u + MO Center= -5.6D-17, -5.3D-16, 6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049141D+01 Symmetry=a1g + MO Center= -1.0D-20, 5.1D-21, 4.7D-17, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430406 1 C s 33 0.430406 2 C s + 1 0.331287 1 C s 32 0.331287 2 C s + 3 0.025048 1 C s 34 0.025048 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049119D+01 Symmetry=a2u + MO Center= 4.4D-18, 1.9D-18, -3.0D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430352 1 C s 33 -0.430352 2 C s + 1 0.331328 1 C s 32 -0.331328 2 C s + 5 0.031775 1 C s 36 -0.031775 2 C s + 4 -0.025713 1 C s 35 0.025713 2 C s + 3 0.025342 1 C s 34 -0.025342 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835701D+00 Symmetry=eu + MO Center= -1.1D-10, -2.6D-09, 2.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303919 5 Br s 257 0.303919 7 Br s + 113 0.286727 4 Br s 305 -0.286727 8 Br s + 162 -0.259857 5 Br s 258 0.259857 7 Br s + 160 0.258250 5 Br s 256 -0.258250 7 Br s + 114 0.245159 4 Br s 306 -0.245159 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835701D+00 Symmetry=eu + MO Center= 2.3D-09, -3.8D-09, -1.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341010 3 Br s 209 -0.341010 6 Br s + 66 0.291571 3 Br s 210 -0.291571 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185393 4 Br s 305 0.185393 8 Br s + 114 -0.158515 4 Br s 306 0.158515 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835696D+00 Symmetry=a1g + MO Center= -1.2D-09, 3.8D-09, 1.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241432 3 Br s 113 0.241432 4 Br s + 161 0.241432 5 Br s 209 0.241432 6 Br s + 257 0.241432 7 Br s 305 0.241432 8 Br s + 66 0.206436 3 Br s 114 0.206436 4 Br s + 162 0.206436 5 Br s 210 0.206436 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835695D+00 Symmetry=eg + MO Center= -4.4D-10, 2.2D-09, -1.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.335487 4 Br s 305 0.335487 8 Br s + 114 0.287302 4 Br s 306 0.287302 8 Br s + 112 -0.285217 4 Br s 304 -0.285217 8 Br s + 161 -0.222134 5 Br s 257 -0.222134 7 Br s + 162 -0.190230 5 Br s 258 -0.190230 7 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835695D+00 Symmetry=eg + MO Center= -2.2D-10, 5.9D-10, 4.5D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.321943 3 Br s 209 0.321943 6 Br s + 66 0.275703 3 Br s 210 0.275703 6 Br s + 64 -0.273702 3 Br s 208 -0.273702 6 Br s + 161 -0.259138 5 Br s 257 -0.259138 7 Br s + 162 -0.221919 5 Br s 258 -0.221919 7 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835694D+00 Symmetry=a2u + MO Center= -2.9D-10, -1.4D-10, -1.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241369 3 Br s 113 0.241369 4 Br s + 161 0.241369 5 Br s 209 -0.241369 6 Br s + 257 -0.241369 7 Br s 305 -0.241369 8 Br s + 66 0.206627 3 Br s 114 0.206627 4 Br s + 162 0.206627 5 Br s 210 -0.206627 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646605D+00 Symmetry=eu + MO Center= 3.9D-16, -8.3D-17, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.401877 3 Br px 73 -0.401877 3 Br py + 216 0.401877 6 Br px 217 -0.401877 6 Br py + 120 0.314248 4 Br px 312 0.314248 8 Br px + 169 -0.234729 5 Br py 265 -0.234729 7 Br py + 74 -0.218142 3 Br pz 218 -0.218142 6 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646605D+00 Symmetry=eu + MO Center= 8.3D-16, 5.6D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.498380 5 Br py 265 0.498380 7 Br py + 120 0.452470 4 Br px 312 0.452470 8 Br px + 170 -0.198038 5 Br pz 266 -0.198038 7 Br pz + 166 -0.195718 5 Br py 262 -0.195718 7 Br py + 122 0.179795 4 Br pz 314 0.179795 8 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646605D+00 Symmetry=eg + MO Center= 3.9D-16, 1.4D-17, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.469421 4 Br px 312 -0.469421 8 Br px + 72 0.354625 3 Br px 73 -0.354624 3 Br py + 216 -0.354625 6 Br px 217 0.354624 6 Br py + 74 -0.192488 3 Br pz 218 0.192488 6 Br pz + 122 0.186526 4 Br pz 314 -0.186526 8 Br pz + + Vector 42 Occ=2.000000D+00 E=-6.646605D+00 Symmetry=eg + MO Center= 1.6D-16, -4.4D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.550704 5 Br py 265 -0.550704 7 Br py + 120 0.288346 4 Br px 312 -0.288346 8 Br px + 170 -0.218824 5 Br pz 266 0.218824 7 Br pz + 166 -0.216265 5 Br py 262 0.216265 7 Br py + 72 -0.192057 3 Br px 73 0.192060 3 Br py + + Vector 43 Occ=2.000000D+00 E=-6.646604D+00 Symmetry=a1g + MO Center= 3.9D-16, -1.4D-16, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389523 4 Br px 169 -0.389523 5 Br py + 265 0.389523 7 Br py 312 -0.389523 8 Br px + 72 -0.285150 3 Br px 73 0.285150 3 Br py + 216 0.285150 6 Br px 217 -0.285150 6 Br py + 74 0.154796 3 Br pz 122 0.154796 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646603D+00 Symmetry=a2u + MO Center= 6.9D-16, -2.8D-17, -8.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389547 4 Br px 169 -0.389547 5 Br py + 265 -0.389547 7 Br py 312 0.389547 8 Br px + 72 -0.285168 3 Br px 73 0.285168 3 Br py + 216 -0.285168 6 Br px 217 0.285168 6 Br py + 74 0.154802 3 Br pz 122 0.154802 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633626D+00 Symmetry=eu + MO Center= 0.0D+00, 1.7D-16, 5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.508043 5 Br pz 266 -0.508043 7 Br pz + 122 0.479307 4 Br pz 314 0.479307 8 Br pz + 167 0.199451 5 Br pz 263 0.199451 7 Br pz + 119 -0.188169 4 Br pz 169 -0.188300 5 Br py + 265 -0.188300 7 Br py 311 -0.188169 8 Br pz + + Vector 46 Occ=2.000000D+00 E=-6.633626D+00 Symmetry=eu + MO Center= -1.4D-08, 6.3D-09, 2.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.570047 3 Br pz 218 0.570047 6 Br pz + 122 -0.309910 4 Br pz 314 -0.309910 8 Br pz + 170 -0.260137 5 Br pz 266 -0.260137 7 Br pz + 71 -0.223793 3 Br pz 215 -0.223793 6 Br pz + 72 0.154777 3 Br px 73 -0.154718 3 Br py + + Vector 47 Occ=2.000000D+00 E=-6.633626D+00 Symmetry=eg + MO Center= 1.2D-08, 2.9D-09, -8.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.570580 5 Br pz 266 -0.570580 7 Br pz + 122 -0.299007 4 Br pz 314 0.299007 8 Br pz + 74 -0.271573 3 Br pz 218 0.271573 6 Br pz + 167 -0.223999 5 Br pz 263 0.223999 7 Br pz + 169 0.211511 5 Br py 265 -0.211511 7 Br py + + Vector 48 Occ=2.000000D+00 E=-6.633626D+00 Symmetry=eg + MO Center= 2.2D-09, -9.1D-09, -1.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.502056 3 Br pz 218 -0.502056 6 Br pz + 122 -0.486217 4 Br pz 314 0.486217 8 Br pz + 71 -0.197098 3 Br pz 215 0.197098 6 Br pz + 119 0.190880 4 Br pz 311 -0.190880 8 Br pz + 120 0.180540 4 Br px 312 -0.180540 8 Br px + + Vector 49 Occ=2.000000D+00 E=-6.633625D+00 Symmetry=a1g + MO Center= 2.7D-12, -2.2D-12, 1.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403571 3 Br pz 122 0.403571 4 Br pz + 170 0.403571 5 Br pz 218 -0.403571 6 Br pz + 266 -0.403571 7 Br pz 314 -0.403571 8 Br pz + 71 -0.158439 3 Br pz 119 -0.158439 4 Br pz + 167 -0.158439 5 Br pz 215 0.158439 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633625D+00 Symmetry=a2u + MO Center= -7.4D-12, 5.5D-12, -1.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403617 3 Br pz 122 0.403617 4 Br pz + 170 0.403617 5 Br pz 218 0.403617 6 Br pz + 266 0.403617 7 Br pz 314 0.403617 8 Br pz + 71 -0.158452 3 Br pz 119 -0.158452 4 Br pz + 167 -0.158452 5 Br pz 215 -0.158452 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633473D+00 Symmetry=a2g + MO Center= 5.1D-15, 5.5D-15, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305700 3 Br px 73 -0.305700 3 Br py + 216 0.305700 6 Br px 217 0.305700 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633472D+00 Symmetry=a1u + MO Center= 0.0D+00, -1.1D-16, 1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163941 4 Br py 165 -0.163941 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633472D+00 Symmetry=eu + MO Center= -1.1D-13, -1.3D-13, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431792 3 Br px 73 0.431773 3 Br py + 216 0.431792 6 Br px 217 0.431773 6 Br py + 121 0.320444 4 Br py 313 0.320444 8 Br py + 168 0.269258 5 Br px 264 0.269258 7 Br px + 69 -0.169514 3 Br px 70 -0.169506 3 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633472D+00 Symmetry=eu + MO Center= 9.4D-16, -3.3D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525611 5 Br px 264 -0.525611 7 Br px + 121 0.496068 4 Br py 313 0.496068 8 Br py + 165 0.206345 5 Br px 261 0.206345 7 Br px + 118 -0.194747 4 Br py 310 -0.194747 8 Br py + 169 0.140707 5 Br py 265 0.140707 7 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633471D+00 Symmetry=eg + MO Center= 6.9D-14, 9.1D-14, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.428498 3 Br px 73 0.428357 3 Br py + 216 -0.428498 6 Br px 217 -0.428357 6 Br py + 121 0.360971 4 Br py 313 -0.360971 8 Br py + 168 0.223941 5 Br px 264 -0.223941 7 Br px + 69 -0.168220 3 Br px 70 -0.168165 3 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633471D+00 Symmetry=eg + MO Center= 7.4D-12, -5.6D-12, 8.9D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.546458 5 Br px 264 -0.546458 7 Br px + 121 -0.467403 4 Br py 313 0.467403 8 Br py + 165 -0.214529 5 Br px 261 0.214529 7 Br px + 118 0.183494 4 Br py 310 -0.183494 8 Br py + 169 -0.146130 5 Br py 265 0.146130 7 Br py + + Vector 57 Occ=2.000000D+00 E=-2.727887D+00 Symmetry=a1g + MO Center= 0.0D+00, -1.7D-16, 1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278986 3 Br d -2 228 0.278986 6 Br d -2 + 136 -0.241609 4 Br d 2 184 0.241609 5 Br d 2 + 280 0.241609 7 Br d 2 328 -0.241609 8 Br d 2 + 135 0.207521 4 Br d 1 181 0.207521 5 Br d -1 + 277 0.207521 7 Br d -1 327 0.207521 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727886D+00 Symmetry=a2u + MO Center= 3.1D-16, 2.8D-16, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.279126 3 Br d -2 228 -0.279126 6 Br d -2 + 136 -0.241730 4 Br d 2 184 0.241730 5 Br d 2 + 280 -0.241730 7 Br d 2 328 0.241730 8 Br d 2 + 135 0.207164 4 Br d 1 181 0.207164 5 Br d -1 + 277 -0.207164 7 Br d -1 327 -0.207164 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727857D+00 Symmetry=eg + MO Center= -2.8D-17, 3.9D-16, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.331592 5 Br d 2 280 0.331592 7 Br d 2 + 181 0.286385 5 Br d -1 277 0.286385 7 Br d -1 + 136 0.236742 4 Br d 2 328 0.236742 8 Br d 2 + 135 -0.204097 4 Br d 1 327 -0.204097 8 Br d 1 + 180 -0.190930 5 Br d -2 276 -0.190930 7 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.727857D+00 Symmetry=eg + MO Center= 5.0D-16, -1.4D-16, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.378290 3 Br d -2 228 0.378290 6 Br d -2 + 136 0.245691 4 Br d 2 328 0.245691 8 Br d 2 + 135 -0.212776 4 Br d 1 327 -0.212776 8 Br d 1 + 85 -0.207352 3 Br d -1 87 -0.207138 3 Br d 1 + 229 -0.207352 6 Br d -1 231 -0.207138 6 Br d 1 + + Vector 61 Occ=2.000000D+00 E=-2.727855D+00 Symmetry=eu + MO Center= 1.7D-16, -1.7D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.304015 5 Br d 2 280 -0.304015 7 Br d 2 + 136 0.287221 4 Br d 2 328 -0.287221 8 Br d 2 + 181 0.262306 5 Br d -1 277 -0.262306 7 Br d -1 + 135 -0.247742 4 Br d 1 327 0.247742 8 Br d 1 + 180 -0.174516 5 Br d -2 276 0.174516 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727855D+00 Symmetry=eu + MO Center= -3.1D-15, 1.6D-15, -1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.393521 3 Br d -2 228 -0.393521 6 Br d -2 + 85 -0.215525 3 Br d -1 87 -0.215481 3 Br d 1 + 229 0.215525 6 Br d -1 231 0.215481 6 Br d 1 + 136 0.184212 4 Br d 2 328 -0.184212 8 Br d 2 + 86 0.162498 3 Br d 0 230 -0.162498 6 Br d 0 + + Vector 63 Occ=2.000000D+00 E=-2.724147D+00 Symmetry=a1g + MO Center= -1.0D-08, -2.8D-09, -1.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266474 4 Br d 1 181 0.266474 5 Br d -1 + 277 0.266474 7 Br d -1 327 0.266475 8 Br d 1 + 86 -0.215008 3 Br d 0 134 -0.215008 4 Br d 0 + 182 -0.215008 5 Br d 0 230 -0.215008 6 Br d 0 + 278 -0.215008 7 Br d 0 326 -0.215008 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724139D+00 Symmetry=a2u + MO Center= -1.2D-08, 3.7D-09, 1.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.266802 4 Br d 1 181 0.266802 5 Br d -1 + 277 -0.266802 7 Br d -1 327 -0.266802 8 Br d 1 + 86 -0.214752 3 Br d 0 134 -0.214752 4 Br d 0 + 182 -0.214752 5 Br d 0 230 0.214752 6 Br d 0 + 278 0.214752 7 Br d 0 326 0.214752 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724131D+00 Symmetry=eu + MO Center= -2.3D-08, -3.1D-08, -6.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.340754 4 Br d 1 327 -0.340754 8 Br d 1 + 134 -0.275465 4 Br d 0 326 0.275465 8 Br d 0 + 86 0.249807 3 Br d 0 230 -0.249807 6 Br d 0 + 87 0.228585 3 Br d 1 231 -0.228585 6 Br d 1 + 85 0.222798 3 Br d -1 229 -0.222798 6 Br d -1 + + Vector 66 Occ=2.000000D+00 E=-2.724131D+00 Symmetry=eu + MO Center= -1.2D-08, 2.0D-08, -1.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.374433 5 Br d -1 277 -0.374433 7 Br d -1 + 182 -0.303266 5 Br d 0 278 0.303266 7 Br d 0 + 86 0.173854 3 Br d 0 230 -0.173854 6 Br d 0 + 85 0.161228 3 Br d -1 229 -0.161228 6 Br d -1 + 135 -0.158037 4 Br d 1 327 0.158037 8 Br d 1 + + Vector 67 Occ=2.000000D+00 E=-2.724127D+00 Symmetry=eg + MO Center= 4.0D-08, 2.7D-08, 5.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.322825 4 Br d 1 327 0.322825 8 Br d 1 + 86 0.265552 3 Br d 0 230 0.265552 6 Br d 0 + 134 -0.259735 4 Br d 0 326 -0.259735 8 Br d 0 + 87 0.245697 3 Br d 1 231 0.245697 6 Br d 1 + 85 0.234159 3 Br d -1 229 0.234159 6 Br d -1 + + Vector 68 Occ=2.000000D+00 E=-2.724127D+00 Symmetry=eg + MO Center= 1.7D-08, -1.7D-08, 2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.374222 5 Br d -1 277 0.374222 7 Br d -1 + 182 -0.303275 5 Br d 0 278 -0.303275 7 Br d 0 + 135 -0.189629 4 Br d 1 327 -0.189629 8 Br d 1 + 134 0.156675 4 Br d 0 326 0.156675 8 Br d 0 + 184 -0.151813 5 Br d 2 280 -0.151813 7 Br d 2 + + Vector 69 Occ=2.000000D+00 E=-2.724014D+00 Symmetry=eg + MO Center= 1.5D-11, 2.5D-12, 1.7D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.393944 5 Br d -2 276 0.393944 7 Br d -2 + 132 0.317953 4 Br d -2 324 0.317953 8 Br d -2 + 184 0.234312 5 Br d 2 280 0.234312 7 Br d 2 + 136 -0.196482 4 Br d 2 328 -0.196482 8 Br d 2 + 183 0.172624 5 Br d 1 279 0.172624 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.724014D+00 Symmetry=eg + MO Center= 2.8D-11, 1.8D-11, 4.1D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.480308 3 Br d 2 232 0.480308 6 Br d 2 + 132 -0.278186 4 Br d -2 324 -0.278186 8 Br d -2 + 180 0.152608 5 Br d -2 276 0.152608 7 Br d -2 + 136 0.145225 4 Br d 2 328 0.145225 8 Br d 2 + 87 0.134297 3 Br d 1 231 0.134297 6 Br d 1 + + Vector 71 Occ=2.000000D+00 E=-2.724014D+00 Symmetry=eu + MO Center= 2.2D-11, -4.9D-12, 8.9D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.387539 5 Br d -2 276 -0.387539 7 Br d -2 + 132 0.337220 4 Br d -2 324 -0.337220 8 Br d -2 + 184 0.227636 5 Br d 2 280 -0.227636 7 Br d 2 + 136 -0.200572 4 Br d 2 328 0.200572 8 Br d 2 + 183 0.167754 5 Br d 1 279 -0.167754 7 Br d 1 + + Vector 72 Occ=2.000000D+00 E=-2.724014D+00 Symmetry=eu + MO Center= 5.6D-11, 2.3D-11, -8.0D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.485992 3 Br d 2 232 -0.485992 6 Br d 2 + 132 -0.256688 4 Br d -2 324 0.256688 8 Br d -2 + 180 0.171520 5 Br d -2 276 -0.171520 7 Br d -2 + 136 0.140313 4 Br d 2 328 -0.140313 8 Br d 2 + 87 0.132814 3 Br d 1 231 -0.132814 6 Br d 1 + + Vector 73 Occ=2.000000D+00 E=-2.723989D+00 Symmetry=a1u + MO Center= 1.7D-11, 8.8D-13, -6.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346190 3 Br d 2 232 -0.346190 6 Br d 2 + 132 0.299810 4 Br d -2 180 -0.299810 5 Br d -2 + 276 0.299810 7 Br d -2 324 -0.299810 8 Br d -2 + 136 -0.173095 4 Br d 2 184 -0.173095 5 Br d 2 + 280 0.173095 7 Br d 2 328 0.173095 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723986D+00 Symmetry=a2g + MO Center= 1.6D-12, 5.4D-13, 6.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.346234 3 Br d 2 232 0.346234 6 Br d 2 + 132 0.299848 4 Br d -2 180 -0.299848 5 Br d -2 + 276 -0.299848 7 Br d -2 324 0.299848 8 Br d -2 + 136 -0.173117 4 Br d 2 184 -0.173117 5 Br d 2 + 280 -0.173117 7 Br d 2 328 -0.173117 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713278D+00 Symmetry=eu + MO Center= 1.9D-16, -5.6D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.442644 5 Br d 1 279 -0.442644 7 Br d 1 + 133 0.334542 4 Br d -1 325 -0.334542 8 Br d -1 + 180 -0.144831 5 Br d -2 276 0.144831 7 Br d -2 + 181 0.128328 5 Br d -1 277 -0.128328 7 Br d -1 + 135 0.112355 4 Br d 1 327 -0.112355 8 Br d 1 + + Vector 76 Occ=2.000000D+00 E=-2.713278D+00 Symmetry=eu + MO Center= 4.4D-16, -1.3D-16, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.337028 3 Br d -1 229 -0.337028 6 Br d -1 + 87 -0.326781 3 Br d 1 231 0.326781 6 Br d 1 + 133 0.323586 4 Br d -1 325 -0.323586 8 Br d -1 + 88 0.179783 3 Br d 2 232 -0.179783 6 Br d 2 + 183 -0.143850 5 Br d 1 279 0.143850 7 Br d 1 + + Vector 77 Occ=2.000000D+00 E=-2.713278D+00 Symmetry=eg + MO Center= 1.0D-15, 2.1D-17, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.471032 4 Br d -1 325 0.471032 8 Br d -1 + 85 0.204665 3 Br d -1 229 0.204665 6 Br d -1 + 87 -0.195040 3 Br d 1 183 0.195871 5 Br d 1 + 231 -0.195040 6 Br d 1 279 0.195871 7 Br d 1 + 132 -0.162384 4 Br d -2 324 -0.162384 8 Br d -2 + + Vector 78 Occ=2.000000D+00 E=-2.713278D+00 Symmetry=eg + MO Center= 8.5D-16, -6.1D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.430358 5 Br d 1 279 0.430358 7 Br d 1 + 87 0.286014 3 Br d 1 231 0.286014 6 Br d 1 + 85 -0.279207 3 Br d -1 229 -0.279207 6 Br d -1 + 88 -0.153108 3 Br d 2 232 -0.153108 6 Br d 2 + 180 -0.150553 5 Br d -2 276 -0.150553 7 Br d -2 + + Vector 79 Occ=2.000000D+00 E=-2.713277D+00 Symmetry=a1u + MO Center= 2.8D-16, 2.8D-17, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334620 4 Br d -1 183 -0.334620 5 Br d 1 + 279 0.334620 7 Br d 1 325 -0.334620 8 Br d -1 + 85 -0.244959 3 Br d -1 87 0.244959 3 Br d 1 + 229 0.244959 6 Br d -1 231 -0.244959 6 Br d 1 + 88 -0.133057 3 Br d 2 232 0.133057 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713274D+00 Symmetry=a2g + MO Center= -1.4D-09, -3.1D-10, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334656 4 Br d -1 183 -0.334656 5 Br d 1 + 279 -0.334656 7 Br d 1 325 0.334656 8 Br d -1 + 85 -0.244985 3 Br d -1 87 0.244985 3 Br d 1 + 229 -0.244985 6 Br d -1 231 0.244985 6 Br d 1 + 88 -0.132932 3 Br d 2 232 -0.132932 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713271D+00 Symmetry=a2u + MO Center= 1.7D-16, 3.9D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279255 3 Br d 0 134 0.279255 4 Br d 0 + 182 0.279255 5 Br d 0 230 -0.279255 6 Br d 0 + 278 -0.279255 7 Br d 0 326 -0.279255 8 Br d 0 + 84 -0.210994 3 Br d -2 228 0.210994 6 Br d -2 + 136 0.182726 4 Br d 2 184 -0.182726 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713270D+00 Symmetry=a1g + MO Center= 3.6D-16, 2.2D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.279218 3 Br d 0 134 0.279218 4 Br d 0 + 182 0.279218 5 Br d 0 230 0.279218 6 Br d 0 + 278 0.279218 7 Br d 0 326 0.279218 8 Br d 0 + 84 -0.210997 3 Br d -2 228 -0.210997 6 Br d -2 + 136 0.182729 4 Br d 2 184 -0.182729 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713269D+00 Symmetry=eu + MO Center= 1.7D-10, -3.3D-10, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.379171 4 Br d 0 326 -0.379171 8 Br d 0 + 182 -0.261964 5 Br d 0 278 0.261964 7 Br d 0 + 136 0.251673 4 Br d 2 328 -0.251673 8 Br d 2 + 184 0.184038 5 Br d 2 280 -0.184038 7 Br d 2 + 135 0.166870 4 Br d 1 327 -0.166870 8 Br d 1 + + Vector 84 Occ=2.000000D+00 E=-2.713269D+00 Symmetry=eu + MO Center= 6.2D-09, -5.0D-08, -2.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.370160 3 Br d 0 230 -0.370160 6 Br d 0 + 182 -0.286584 5 Br d 0 278 0.286584 7 Br d 0 + 84 -0.279518 3 Br d -2 228 0.279518 6 Br d -2 + 184 0.175784 5 Br d 2 280 -0.175784 7 Br d 2 + 87 -0.134851 3 Br d 1 231 0.134851 6 Br d 1 + + Vector 85 Occ=2.000000D+00 E=-2.713268D+00 Symmetry=eg + MO Center= 1.9D-08, 3.8D-08, -2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.343384 4 Br d 0 326 0.343384 8 Br d 0 + 182 -0.339881 5 Br d 0 278 -0.339881 7 Br d 0 + 136 0.226856 4 Br d 2 328 0.226856 8 Br d 2 + 184 0.224636 5 Br d 2 280 0.224636 7 Br d 2 + 135 0.149614 4 Br d 1 327 0.149614 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713268D+00 Symmetry=eg + MO Center= -2.4D-08, 1.2D-08, 4.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.394483 3 Br d 0 230 0.394483 6 Br d 0 + 84 -0.297894 3 Br d -2 228 -0.297894 6 Br d -2 + 182 -0.200275 5 Br d 0 278 -0.200275 7 Br d 0 + 134 -0.194208 4 Br d 0 326 -0.194208 8 Br d 0 + 184 0.126968 5 Br d 2 280 0.126968 7 Br d 2 + + Vector 87 Occ=2.000000D+00 E=-9.613346D-01 Symmetry=a1g + MO Center= 3.5D-15, 2.2D-15, -8.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233524 1 C s 35 0.233524 2 C s + 3 0.177699 1 C s 34 0.177699 2 C s + 67 0.165451 3 Br s 115 0.165451 4 Br s + 163 0.165451 5 Br s 211 0.165451 6 Br s + 259 0.165451 7 Br s 307 0.165451 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.845346D-01 Symmetry=a2u + MO Center= 1.4D-16, -1.1D-16, 8.5D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.230505 3 Br s 115 0.230505 4 Br s + 163 0.230505 5 Br s 211 -0.230505 6 Br s + 259 -0.230505 7 Br s 307 -0.230505 8 Br s + 4 0.179040 1 C s 35 -0.179040 2 C s + 68 0.175782 3 Br s 116 0.175782 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.302297D-01 Symmetry=eu + MO Center= -4.2D-14, -3.0D-14, 1.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382345 3 Br s 211 -0.382345 6 Br s + 68 0.282890 3 Br s 212 -0.282890 6 Br s + 66 -0.229546 3 Br s 210 0.229546 6 Br s + 115 -0.207861 4 Br s 307 0.207861 8 Br s + 163 -0.174484 5 Br s 259 0.174484 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.302297D-01 Symmetry=eu + MO Center= -3.0D-15, -2.8D-15, 4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340756 5 Br s 259 0.340756 7 Br s + 115 0.321485 4 Br s 307 -0.321485 8 Br s + 164 -0.252118 5 Br s 260 0.252118 7 Br s + 116 0.237861 4 Br s 308 -0.237861 8 Br s + 162 0.204578 5 Br s 258 -0.204578 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.098328D-01 Symmetry=eg + MO Center= 1.7D-14, 3.8D-14, 3.4D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.403901 4 Br s 307 0.403901 8 Br s + 116 0.299865 4 Br s 308 0.299865 8 Br s + 114 -0.241033 4 Br s 306 -0.241033 8 Br s + 163 -0.233816 5 Br s 259 -0.233816 7 Br s + 164 -0.173590 5 Br s 260 -0.173590 7 Br s + + Vector 92 Occ=2.000000D+00 E=-8.098328D-01 Symmetry=eg + MO Center= 3.0D-14, -2.3D-14, -4.9D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.368186 3 Br s 211 0.368186 6 Br s + 163 -0.331391 5 Br s 259 -0.331391 7 Br s + 68 0.273349 3 Br s 212 0.273349 6 Br s + 164 -0.246032 5 Br s 260 -0.246032 7 Br s + 66 -0.219720 3 Br s 210 -0.219720 6 Br s + + Vector 93 Occ=2.000000D+00 E=-7.207037D-01 Symmetry=a1g + MO Center= -1.5D-14, -7.2D-15, -1.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.219372 3 Br s 115 -0.219372 4 Br s + 163 -0.219372 5 Br s 211 -0.219372 6 Br s + 259 -0.219372 7 Br s 307 -0.219372 8 Br s + 4 0.206130 1 C s 35 0.206130 2 C s + 68 -0.166491 3 Br s 116 -0.166491 4 Br s + + Vector 94 Occ=2.000000D+00 E=-5.913139D-01 Symmetry=a2u + MO Center= -1.2D-14, 1.0D-14, -1.8D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.291034 1 C s 35 -0.291034 2 C s + 67 -0.173606 3 Br s 115 -0.173606 4 Br s + 163 -0.173606 5 Br s 211 0.173606 6 Br s + 259 0.173606 7 Br s 307 0.173606 8 Br s + 3 0.172384 1 C s 34 -0.172384 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.065113D-01 Symmetry=a1g + MO Center= -2.8D-16, 2.8D-16, 3.2D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.232487 1 C pz 39 -0.232487 2 C pz + 11 0.193223 1 C pz 42 -0.193223 2 C pz + 126 -0.122692 4 Br px 175 0.122692 5 Br py + 271 -0.122692 7 Br py 318 0.122692 8 Br px + 4 0.105003 1 C s 35 0.105003 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.023255D-01 Symmetry=eu + MO Center= 3.0D-15, -3.1D-15, -1.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150827 3 Br s 211 -0.150827 6 Br s + 6 0.144180 1 C px 37 0.144180 2 C px + 68 0.132323 3 Br s 212 -0.132323 6 Br s + 7 -0.130349 1 C py 38 -0.130349 2 C py + 9 0.127244 1 C px 40 0.127244 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.023255D-01 Symmetry=eu + MO Center= 1.4D-14, 2.4D-14, -1.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.144180 1 C py 38 0.144180 2 C py + 175 -0.144291 5 Br py 271 -0.144291 7 Br py + 126 -0.138334 4 Br px 318 -0.138334 8 Br px + 163 0.134419 5 Br s 259 -0.134419 7 Br s + 6 0.130349 1 C px 37 0.130349 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.372278D-01 Symmetry=eg + MO Center= 1.6D-14, -1.8D-15, 1.3D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.168736 3 Br py 223 -0.168736 6 Br py + 6 0.166617 1 C px 37 -0.166617 2 C px + 9 0.153416 1 C px 40 -0.153416 2 C px + 126 -0.153302 4 Br px 318 0.153302 8 Br px + 174 0.127153 5 Br px 270 -0.127153 7 Br px + + Vector 99 Occ=2.000000D+00 E=-4.372278D-01 Symmetry=eg + MO Center= 1.3D-15, -1.3D-14, 2.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.188991 5 Br py 271 -0.188991 7 Br py + 7 -0.166617 1 C py 38 0.166617 2 C py + 78 -0.155106 3 Br px 222 0.155106 6 Br px + 10 -0.153416 1 C py 41 0.153416 2 C py + 169 -0.141131 5 Br py 265 0.141131 7 Br py + + Vector 100 Occ=2.000000D+00 E=-3.626800D-01 Symmetry=eg + MO Center= 1.0D-14, -1.9D-15, 1.2D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188166 5 Br pz 272 -0.188166 7 Br pz + 127 -0.165591 4 Br py 319 0.165591 8 Br py + 79 -0.156734 3 Br py 223 0.156734 6 Br py + 170 -0.130217 5 Br pz 266 0.130217 7 Br pz + 128 -0.123073 4 Br pz 320 0.123073 8 Br pz + + Vector 101 Occ=2.000000D+00 E=-3.626800D-01 Symmetry=eg + MO Center= -3.1D-14, 4.8D-14, -5.9D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.190909 5 Br px 270 0.190909 7 Br px + 80 0.179694 3 Br pz 224 -0.179694 6 Br pz + 128 -0.146219 4 Br pz 320 0.146219 8 Br pz + 168 0.132305 5 Br px 264 -0.132305 7 Br px + 74 -0.124354 3 Br pz 218 0.124354 6 Br pz + + Vector 102 Occ=2.000000D+00 E=-3.456305D-01 Symmetry=a1g + MO Center= -5.3D-15, -5.4D-15, 1.3D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193900 3 Br pz 128 0.193900 4 Br pz + 176 0.193900 5 Br pz 224 -0.193900 6 Br pz + 272 -0.193900 7 Br pz 320 -0.193900 8 Br pz + 8 -0.137956 1 C pz 39 0.137956 2 C pz + 74 -0.136304 3 Br pz 122 -0.136304 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.390335D-01 Symmetry=a2u + MO Center= 8.5D-14, 1.8D-13, -2.2D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.205111 3 Br pz 128 0.205111 4 Br pz + 176 0.205111 5 Br pz 224 0.205111 6 Br pz + 272 0.205111 7 Br pz 320 0.205111 8 Br pz + 74 -0.141994 3 Br pz 122 -0.141994 4 Br pz + 170 -0.141994 5 Br pz 218 -0.141994 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.380338D-01 Symmetry=eu + MO Center= -2.0D-15, 5.9D-15, 1.4D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.261199 3 Br pz 224 0.261199 6 Br pz + 74 -0.179502 3 Br pz 218 -0.179502 6 Br pz + 77 0.165222 3 Br pz 221 0.165222 6 Br pz + 83 0.149087 3 Br pz 227 0.149087 6 Br pz + 128 -0.141934 4 Br pz 320 -0.141934 8 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.380338D-01 Symmetry=eu + MO Center= 2.1D-14, -9.7D-15, 3.0D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.232749 5 Br pz 272 -0.232749 7 Br pz + 128 0.219661 4 Br pz 320 0.219661 8 Br pz + 170 0.159950 5 Br pz 266 0.159950 7 Br pz + 122 -0.150956 4 Br pz 314 -0.150956 8 Br pz + 173 -0.147226 5 Br pz 269 -0.147226 7 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.343885D-01 Symmetry=eu + MO Center= -3.9D-14, 9.7D-15, 1.3D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.200525 3 Br py 223 0.200525 6 Br py + 78 0.195424 3 Br px 222 0.195424 6 Br px + 127 0.167122 4 Br py 319 0.167122 8 Br py + 174 0.152729 5 Br px 270 0.152729 7 Br px + 73 -0.139691 3 Br py 217 -0.139691 6 Br py + + Vector 107 Occ=2.000000D+00 E=-3.343885D-01 Symmetry=eu + MO Center= -2.8D-16, -1.8D-14, 2.6D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.225175 5 Br px 270 -0.225175 7 Br px + 127 0.214710 4 Br py 319 0.214710 8 Br py + 168 0.156704 5 Br px 264 0.156704 7 Br px + 121 -0.149399 4 Br py 313 -0.149399 8 Br py + 171 -0.145080 5 Br px 267 -0.145080 7 Br px + + Vector 108 Occ=2.000000D+00 E=-3.152712D-01 Symmetry=a1u + MO Center= -9.7D-13, 3.5D-13, -2.3D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219161 4 Br py 174 0.219161 5 Br px + 270 0.219161 7 Br px 319 0.219161 8 Br py + 78 -0.160437 3 Br px 79 -0.160437 3 Br py + 222 -0.160437 6 Br px 223 -0.160437 6 Br py + 121 -0.149102 4 Br py 168 -0.149102 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.960403D-01 Symmetry=eg + MO Center= 1.8D-14, -1.8D-14, -4.9D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.222785 3 Br pz 224 -0.222785 6 Br pz + 128 -0.202992 4 Br pz 320 0.202992 8 Br pz + 74 -0.151469 3 Br pz 174 0.151305 5 Br px + 218 0.151469 6 Br pz 270 -0.151305 7 Br px + 78 0.148350 3 Br px 126 0.147650 4 Br px + + Vector 110 Occ=2.000000D+00 E=-2.960403D-01 Symmetry=eg + MO Center= 8.8D-13, -5.0D-13, -3.2D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.245822 5 Br pz 272 -0.245822 7 Br pz + 170 -0.167132 5 Br pz 266 0.167132 7 Br pz + 173 0.156006 5 Br pz 269 -0.156006 7 Br pz + 179 0.151936 5 Br pz 275 -0.151936 7 Br pz + 79 0.149853 3 Br py 127 0.150553 4 Br py + + Vector 111 Occ=2.000000D+00 E=-2.923968D-01 Symmetry=a2g + MO Center= 1.3D-14, -1.7D-14, 2.4D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229391 4 Br py 174 0.229391 5 Br px + 270 -0.229391 7 Br px 319 -0.229391 8 Br py + 78 -0.167926 3 Br px 79 -0.167926 3 Br py + 222 0.167926 6 Br px 223 0.167926 6 Br py + 121 -0.155286 4 Br py 168 -0.155286 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.139189D-02 Symmetry=a1g + MO Center= -5.4D-15, -2.3D-15, 1.4D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.447562 1 C s 35 0.447562 2 C s + 129 0.204715 4 Br px 178 -0.204715 5 Br py + 274 0.204715 7 Br py 321 -0.204715 8 Br px + 8 0.176238 1 C pz 39 -0.176238 2 C pz + 14 0.169014 1 C pz 45 -0.169014 2 C pz + + Vector 113 Occ=0.000000D+00 E=-6.619430D-02 Symmetry=a2u + MO Center= -3.2D-14, -2.6D-14, 1.2D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.456043 1 C s 35 -0.456043 2 C s + 5 0.410226 1 C s 36 -0.410226 2 C s + 129 0.242795 4 Br px 178 -0.242795 5 Br py + 274 -0.242795 7 Br py 321 0.242795 8 Br px + 3 0.192373 1 C s 34 -0.192373 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.631441D-02 Symmetry=eu + MO Center= -3.1D-14, 2.6D-15, -6.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.264669 4 Br px 321 0.264669 8 Br px + 178 0.239861 5 Br py 274 0.239861 7 Br py + 116 -0.237186 4 Br s 308 0.237186 8 Br s + 12 0.219026 1 C px 43 0.219026 2 C px + 164 0.210002 5 Br s 260 -0.210002 7 Br s + + Vector 115 Occ=0.000000D+00 E=-5.631441D-02 Symmetry=eu + MO Center= 3.9D-15, -1.6D-14, -4.8D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.258184 3 Br s 212 -0.258184 6 Br s + 13 -0.219026 1 C py 44 -0.219026 2 C py + 81 0.209985 3 Br px 225 0.209985 6 Br px + 82 -0.196115 3 Br py 226 -0.196115 6 Br py + 7 -0.194289 1 C py 38 -0.194289 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.002815D-02 Symmetry=eg + MO Center= -3.5D-14, -1.6D-14, 3.5D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.721301 1 C py 44 -0.721301 2 C py + 164 0.469738 5 Br s 260 0.469738 7 Br s + 178 0.381367 5 Br py 274 -0.381367 7 Br py + 7 0.269275 1 C py 10 0.268611 1 C py + 38 -0.269275 2 C py 41 -0.268611 2 C py + + Vector 117 Occ=0.000000D+00 E= 1.002815D-02 Symmetry=eg + MO Center= -8.2D-15, 1.2D-14, 6.5D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.721301 1 C px 43 -0.721301 2 C px + 68 0.420639 3 Br s 212 0.420639 6 Br s + 116 -0.392972 4 Br s 308 -0.392972 8 Br s + 82 -0.307390 3 Br py 226 0.307390 6 Br py + 129 0.290045 4 Br px 321 -0.290045 8 Br px + + Vector 118 Occ=0.000000D+00 E= 8.270670D-02 Symmetry=a2u + MO Center= -8.5D-14, -4.9D-15, -7.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.678622 1 C s 36 -5.678622 2 C s + 14 -3.103275 1 C pz 45 -3.103275 2 C pz + 83 0.331161 3 Br pz 131 0.331161 4 Br pz + 179 0.331161 5 Br pz 227 0.331161 6 Br pz + 275 0.331161 7 Br pz 323 0.331161 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.739299D-02 Symmetry=a1g + MO Center= -1.4D-14, -1.1D-14, -3.9D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.024751 1 C s 36 3.024751 2 C s + 14 1.019874 1 C pz 45 -1.019874 2 C pz + 68 -0.910829 3 Br s 116 -0.910829 4 Br s + 164 -0.910829 5 Br s 212 -0.910829 6 Br s + 260 -0.910829 7 Br s 308 -0.910829 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511799D-01 Symmetry=eu + MO Center= -2.9D-13, 4.6D-15, -1.7D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.799823 5 Br py 274 0.799823 7 Br py + 129 0.741050 4 Br px 321 0.741050 8 Br px + 164 0.734567 5 Br s 260 -0.734567 7 Br s + 116 -0.688209 4 Br s 308 0.688209 8 Br s + 13 0.592542 1 C py 44 0.592542 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.511799D-01 Symmetry=eu + MO Center= -9.2D-15, -1.3D-14, -3.1D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.821440 3 Br s 212 -0.821440 6 Br s + 81 0.689169 3 Br px 225 0.689169 6 Br px + 82 -0.668897 3 Br py 226 -0.668897 6 Br py + 12 0.592542 1 C px 43 0.592542 2 C px + 129 0.564197 4 Br px 321 0.564197 8 Br px + + Vector 122 Occ=0.000000D+00 E= 1.516057D-01 Symmetry=a2u + MO Center= -2.1D-13, 6.5D-13, 2.4D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.205546 1 C s 36 -3.205546 2 C s + 68 -0.603270 3 Br s 116 -0.603270 4 Br s + 164 -0.603270 5 Br s 212 0.603270 6 Br s + 260 0.603270 7 Br s 308 0.603270 8 Br s + 83 0.533762 3 Br pz 131 0.533762 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.729818D-01 Symmetry=eg + MO Center= 3.8D-13, -1.8D-13, -1.2D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.653258 1 C px 43 -1.653258 2 C px + 68 0.872106 3 Br s 212 0.872106 6 Br s + 116 -0.779520 4 Br s 308 -0.779520 8 Br s + 129 0.680832 4 Br px 321 -0.680832 8 Br px + 82 -0.663977 3 Br py 226 0.663977 6 Br py + + Vector 124 Occ=0.000000D+00 E= 1.729818D-01 Symmetry=eg + MO Center= -4.1D-13, -4.4D-13, -3.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.653258 1 C py 44 -1.653258 2 C py + 164 0.953567 5 Br s 260 0.953567 7 Br s + 178 0.886313 5 Br py 274 -0.886313 7 Br py + 12 0.619632 1 C px 43 -0.619632 2 C px + 129 0.567804 4 Br px 321 -0.567804 8 Br px + + Vector 125 Occ=0.000000D+00 E= 1.931152D-01 Symmetry=a1g + MO Center= -2.1D-13, -1.4D-13, 6.8D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.595217 1 C pz 45 -1.595217 2 C pz + 5 -0.937732 1 C s 36 -0.937732 2 C s + 4 0.859861 1 C s 35 0.859861 2 C s + 83 -0.668005 3 Br pz 131 -0.668005 4 Br pz + 179 -0.668005 5 Br pz 227 0.668005 6 Br pz + + Vector 126 Occ=0.000000D+00 E= 1.931557D-01 Symmetry=eg + MO Center= -8.1D-13, -2.2D-12, -7.5D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.055526 1 C py 44 -2.055526 2 C py + 164 0.708396 5 Br s 260 0.708396 7 Br s + 130 -0.516521 4 Br py 322 0.516521 8 Br py + 68 -0.424231 3 Br s 212 -0.424231 6 Br s + 82 -0.359729 3 Br py 226 0.359729 6 Br py + + Vector 127 Occ=0.000000D+00 E= 1.931557D-01 Symmetry=eg + MO Center= -6.0D-14, -2.6D-13, -3.7D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.055526 1 C px 43 -2.055526 2 C px + 116 -0.653923 4 Br s 308 -0.653923 8 Br s + 68 0.573056 3 Br s 212 0.573056 6 Br s + 177 -0.552956 5 Br px 273 0.552956 7 Br px + 13 -0.306745 1 C py 44 0.306745 2 C py + + Vector 128 Occ=0.000000D+00 E= 1.948557D-01 Symmetry=a2u + MO Center= 4.4D-13, 2.1D-12, -7.2D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.241498 1 C s 36 -6.241498 2 C s + 14 -2.019611 1 C pz 45 -2.019611 2 C pz + 4 -1.015789 1 C s 35 1.015789 2 C s + 68 -0.371345 3 Br s 116 -0.371345 4 Br s + 164 -0.371345 5 Br s 212 0.371345 6 Br s + + Vector 129 Occ=0.000000D+00 E= 2.118740D-01 Symmetry=eu + MO Center= 1.1D-13, 7.5D-14, -3.3D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.730278 1 C py 44 0.730278 2 C py + 12 0.660642 1 C px 43 0.660642 2 C px + 164 0.435223 5 Br s 260 -0.435223 7 Br s + 116 -0.410769 4 Br s 308 0.410769 8 Br s + 82 -0.294954 3 Br py 226 -0.294954 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.118740D-01 Symmetry=eu + MO Center= -8.6D-15, 5.7D-14, -2.7D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.730278 1 C px 43 0.730278 2 C px + 13 -0.660642 1 C py 44 -0.660642 2 C py + 68 0.488434 3 Br s 212 -0.488434 6 Br s + 177 -0.325823 5 Br px 273 -0.325823 7 Br px + 130 0.301529 4 Br py 322 0.301529 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.265607D-01 Symmetry=a1g + MO Center= -2.9D-13, -5.0D-14, 1.0D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.252911 4 Br px 178 -0.252911 5 Br py + 274 0.252911 7 Br py 321 -0.252911 8 Br px + 83 -0.250597 3 Br pz 131 -0.250597 4 Br pz + 179 -0.250597 5 Br pz 227 0.250597 6 Br pz + 275 0.250597 7 Br pz 323 0.250597 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384459D-01 Symmetry=eg + MO Center= 5.2D-13, -6.4D-13, -3.8D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.385894 5 Br px 270 -0.385894 7 Br px + 83 0.342179 3 Br pz 227 -0.342179 6 Br pz + 177 -0.322989 5 Br px 273 0.322989 7 Br px + 127 -0.307423 4 Br py 319 0.307423 8 Br py + 12 -0.298177 1 C px 43 0.298177 2 C px + + Vector 133 Occ=0.000000D+00 E= 2.384459D-01 Symmetry=eg + MO Center= -4.0D-14, 3.1D-13, -3.1D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.331415 5 Br pz 275 -0.331415 7 Br pz + 13 -0.298177 1 C py 44 0.298177 2 C py + 78 0.294077 3 Br px 222 -0.294077 6 Br px + 79 0.285552 3 Br py 223 -0.285552 6 Br py + 82 -0.270565 3 Br py 226 0.270565 6 Br py + + Vector 134 Occ=0.000000D+00 E= 2.411753D-01 Symmetry=eu + MO Center= -6.7D-13, -2.3D-13, 6.2D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.480369 1 C px 43 0.480369 2 C px + 13 -0.434262 1 C py 44 -0.434262 2 C py + 177 -0.402482 5 Br px 273 -0.402482 7 Br px + 68 0.398614 3 Br s 212 -0.398614 6 Br s + 130 0.384033 4 Br py 322 0.384033 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.411753D-01 Symmetry=eu + MO Center= -3.7D-13, 8.7D-14, 4.8D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.480369 1 C py 44 0.480369 2 C py + 12 0.434262 1 C px 43 0.434262 2 C px + 164 0.355257 5 Br s 260 -0.355257 7 Br s + 116 -0.335162 4 Br s 308 0.335162 8 Br s + 103 0.329000 3 Br d 2 247 -0.329000 6 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.526302D-01 Symmetry=eu + MO Center= 6.9D-15, -4.0D-13, 8.9D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.778261 5 Br pz 275 -0.778261 7 Br pz + 131 0.734266 4 Br pz 323 0.734266 8 Br pz + 13 0.658736 1 C py 44 0.658736 2 C py + 12 0.595545 1 C px 43 0.595545 2 C px + 164 0.525696 5 Br s 260 -0.525696 7 Br s + + Vector 137 Occ=0.000000D+00 E= 2.526302D-01 Symmetry=eu + MO Center= -6.6D-13, 3.5D-13, 8.7D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.873258 3 Br pz 227 0.873258 6 Br pz + 12 -0.658736 1 C px 43 -0.658736 2 C px + 13 0.595545 1 C py 44 0.595545 2 C py + 68 -0.589864 3 Br s 212 0.589864 6 Br s + 80 -0.501324 3 Br pz 224 -0.501324 6 Br pz + + Vector 138 Occ=0.000000D+00 E= 2.618395D-01 Symmetry=a1u + MO Center= 2.7D-13, 5.2D-14, -1.2D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.553316 4 Br py 177 0.553316 5 Br px + 273 0.553316 7 Br px 322 0.553316 8 Br py + 81 -0.405055 3 Br px 82 -0.405055 3 Br py + 225 -0.405055 6 Br px 226 -0.405055 6 Br py + 127 -0.396860 4 Br py 174 -0.396860 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.691737D-01 Symmetry=eu + MO Center= -1.5D-14, 2.8D-14, 8.5D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.742697 1 C py 44 0.742697 2 C py + 12 0.671464 1 C px 43 0.671464 2 C px + 164 0.656757 5 Br s 260 -0.656757 7 Br s + 116 -0.619637 4 Br s 308 0.619637 8 Br s + 178 0.605089 5 Br py 274 0.605089 7 Br py + + Vector 140 Occ=0.000000D+00 E= 2.691737D-01 Symmetry=eu + MO Center= 3.3D-13, -3.0D-13, -1.3D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.742697 1 C px 43 0.742697 2 C px + 68 0.736926 3 Br s 212 -0.736926 6 Br s + 177 -0.729486 5 Br px 273 -0.729486 7 Br px + 130 0.705747 4 Br py 322 0.705747 8 Br py + 13 -0.671464 1 C py 44 -0.671464 2 C py + + Vector 141 Occ=0.000000D+00 E= 2.705906D-01 Symmetry=eg + MO Center= -6.4D-13, 5.4D-12, 1.1D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.402415 1 C py 44 -1.402415 2 C py + 164 0.771190 5 Br s 260 0.771190 7 Br s + 178 0.554074 5 Br py 274 -0.554074 7 Br py + 81 -0.495107 3 Br px 225 0.495107 6 Br px + 68 -0.480898 3 Br s 212 -0.480898 6 Br s + + Vector 142 Occ=0.000000D+00 E= 2.705906D-01 Symmetry=eg + MO Center= 7.9D-13, -1.2D-12, 2.7D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.402415 1 C px 43 -1.402415 2 C px + 116 -0.722894 4 Br s 308 -0.722894 8 Br s + 68 0.612847 3 Br s 212 0.612847 6 Br s + 82 -0.515819 3 Br py 226 0.515819 6 Br py + 129 0.493096 4 Br px 321 -0.493096 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.750927D-01 Symmetry=a2u + MO Center= -1.5D-12, -3.5D-12, -1.4D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.184182 1 C s 36 -2.184182 2 C s + 14 1.066050 1 C pz 45 1.066050 2 C pz + 129 0.817075 4 Br px 178 -0.817075 5 Br py + 274 -0.817075 7 Br py 321 0.817075 8 Br px + 4 -0.752272 1 C s 35 0.752272 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.897265D-01 Symmetry=a1u + MO Center= -1.1D-12, 1.2D-12, -2.0D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.350589 4 Br d -1 198 -0.350589 5 Br d 1 + 294 0.350589 7 Br d 1 340 -0.350589 8 Br d -1 + 100 -0.256649 3 Br d -1 102 0.256649 3 Br d 1 + 244 0.256649 6 Br d -1 246 -0.256649 6 Br d 1 + 130 0.252630 4 Br py 177 0.252630 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.966407D-01 Symmetry=eg + MO Center= 2.5D-12, -1.8D-12, 1.7D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.752482 5 Br pz 275 -0.752482 7 Br pz + 178 0.531352 5 Br py 274 -0.531352 7 Br py + 82 0.517736 3 Br py 226 -0.517736 6 Br py + 130 0.513284 4 Br py 322 -0.513284 8 Br py + 176 -0.440837 5 Br pz 272 0.440837 7 Br pz + + Vector 146 Occ=0.000000D+00 E= 2.966407D-01 Symmetry=eg + MO Center= -1.3D-15, 3.1D-13, 1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.660354 3 Br pz 227 -0.660354 6 Br pz + 131 -0.642983 4 Br pz 323 0.642983 8 Br pz + 129 0.528297 4 Br px 321 -0.528297 8 Br px + 81 0.523845 3 Br px 225 -0.523845 6 Br px + 177 0.510229 5 Br px 273 -0.510229 7 Br px + + Vector 147 Occ=0.000000D+00 E= 3.006419D-01 Symmetry=a2g + MO Center= 4.5D-13, 2.9D-13, 1.8D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.757768 4 Br py 177 0.757768 5 Br px + 273 -0.757768 7 Br px 322 -0.757768 8 Br py + 81 -0.554725 3 Br px 82 -0.554725 3 Br py + 225 0.554725 6 Br px 226 0.554725 6 Br py + 127 -0.443499 4 Br py 174 -0.443499 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.293410D-01 Symmetry=a1g + MO Center= -6.9D-13, -2.0D-13, -2.6D-14, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.395417 4 Br px 178 -0.395417 5 Br py + 274 0.395417 7 Br py 321 -0.395417 8 Br px + 14 0.373019 1 C pz 45 -0.373019 2 C pz + 126 -0.367326 4 Br px 175 0.367326 5 Br py + 271 -0.367326 7 Br py 318 0.367326 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.381900D-01 Symmetry=a1g + MO Center= -2.4D-13, -1.1D-13, -1.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.705689 1 C pz 45 -0.705689 2 C pz + 83 -0.447479 3 Br pz 131 -0.447479 4 Br pz + 179 -0.447479 5 Br pz 227 0.447479 6 Br pz + 275 0.447479 7 Br pz 323 0.447479 8 Br pz + 101 0.333638 3 Br d 0 149 0.333638 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.483642D-01 Symmetry=a2u + MO Center= -1.4D-13, -1.2D-13, 3.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.244758 1 C pz 45 -3.244758 2 C pz + 5 3.033015 1 C s 36 -3.033015 2 C s + 4 0.600551 1 C s 35 -0.600551 2 C s + 83 0.506295 3 Br pz 131 0.506295 4 Br pz + 179 0.506295 5 Br pz 227 0.506295 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.676123D-01 Symmetry=eu + MO Center= -4.6D-12, 2.1D-12, -7.0D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.303885 5 Br d 2 295 -0.303885 7 Br d 2 + 197 -0.295757 5 Br d 0 293 0.295757 7 Br d 0 + 151 0.287028 4 Br d 2 343 -0.287028 8 Br d 2 + 149 0.279087 4 Br d 0 341 -0.279087 8 Br d 0 + 196 -0.268129 5 Br d -1 292 0.268129 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.676123D-01 Symmetry=eu + MO Center= -9.0D-13, -4.5D-12, -3.6D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392338 3 Br d -2 243 -0.392338 6 Br d -2 + 101 -0.331886 3 Br d 0 245 0.331886 6 Br d 0 + 100 0.217483 3 Br d -1 244 -0.217483 6 Br d -1 + 102 0.214277 3 Br d 1 246 -0.214277 6 Br d 1 + 151 0.182643 4 Br d 2 343 -0.182643 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.747210D-01 Symmetry=eg + MO Center= 5.6D-12, 3.6D-12, 1.1D-11, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.146701 1 C px 43 -1.146701 2 C px + 116 -0.426385 4 Br s 308 -0.426385 8 Br s + 150 -0.398762 4 Br d 1 342 -0.398762 8 Br d 1 + 177 -0.372964 5 Br px 273 0.372964 7 Br px + 131 -0.342511 4 Br pz 323 0.342511 8 Br pz + + Vector 154 Occ=0.000000D+00 E= 3.747210D-01 Symmetry=eg + MO Center= 7.9D-13, -9.9D-13, -2.4D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.146701 1 C py 44 -1.146701 2 C py + 164 0.410921 5 Br s 260 0.410921 7 Br s + 130 -0.387882 4 Br py 196 0.389071 5 Br d -1 + 292 0.389071 7 Br d -1 322 0.387882 8 Br py + 179 0.330088 5 Br pz 275 -0.330088 7 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.432114D-01 Symmetry=a2g + MO Center= -5.1D-13, -2.1D-13, 7.9D-15, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.378914 4 Br d -1 198 -0.378914 5 Br d 1 + 294 -0.378914 7 Br d 1 340 0.378914 8 Br d -1 + 100 -0.277384 3 Br d -1 102 0.277384 3 Br d 1 + 244 -0.277384 6 Br d -1 246 0.277384 6 Br d 1 + 103 -0.225694 3 Br d 2 247 -0.225694 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.777153D-01 Symmetry=eg + MO Center= -2.6D-12, -3.0D-12, -7.0D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.506911 1 C px 40 -0.506911 2 C px + 12 0.500446 1 C px 43 -0.500446 2 C px + 99 -0.478600 3 Br d -2 243 -0.478600 6 Br d -2 + 147 -0.374104 4 Br d -2 339 -0.374104 8 Br d -2 + 195 -0.321559 5 Br d -2 291 -0.321559 7 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.777153D-01 Symmetry=eg + MO Center= -2.0D-12, 6.1D-13, -3.5D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.506911 1 C py 41 -0.506911 2 C py + 13 0.500446 1 C py 44 -0.500446 2 C py + 199 -0.461284 5 Br d 2 295 -0.461284 7 Br d 2 + 151 -0.408738 4 Br d 2 343 -0.408738 8 Br d 2 + 196 -0.390012 5 Br d -1 292 -0.390012 7 Br d -1 + + Vector 158 Occ=0.000000D+00 E= 4.914902D-01 Symmetry=eu + MO Center= 2.3D-12, -1.3D-12, 5.4D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.564674 1 C py 44 0.564674 2 C py + 196 -0.528450 5 Br d -1 292 0.528450 7 Br d -1 + 164 0.518378 5 Br s 260 -0.518378 7 Br s + 12 0.499292 1 C px 43 0.499292 2 C px + 150 0.493242 4 Br d 1 342 -0.493242 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.914902D-01 Symmetry=eu + MO Center= -9.0D-13, 2.8D-12, 4.7D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.578062 3 Br s 212 -0.578062 6 Br s + 12 0.564674 1 C px 43 0.564674 2 C px + 13 -0.499292 1 C py 44 -0.499292 2 C py + 83 -0.470555 3 Br pz 227 -0.470555 6 Br pz + 99 -0.428013 3 Br d -2 100 0.429950 3 Br d -1 + + Vector 160 Occ=0.000000D+00 E= 5.187734D-01 Symmetry=eu + MO Center= 1.8D-14, 3.0D-13, 2.0D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.526039 3 Br pz 227 0.526039 6 Br pz + 177 -0.494105 5 Br px 273 -0.494105 7 Br px + 130 0.476324 4 Br py 322 0.476324 8 Br py + 198 -0.473562 5 Br d 1 294 0.473562 7 Br d 1 + 148 -0.446546 4 Br d -1 340 0.446546 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 5.187734D-01 Symmetry=eu + MO Center= -1.2D-13, -4.0D-13, 7.6D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.468722 5 Br pz 275 -0.468722 7 Br pz + 131 0.442403 4 Br pz 323 0.442403 8 Br pz + 100 -0.391000 3 Br d -1 102 0.389966 3 Br d 1 + 244 0.391000 6 Br d -1 246 -0.389966 6 Br d 1 + 81 0.384780 3 Br px 225 0.384780 6 Br px + + Vector 162 Occ=0.000000D+00 E= 5.349678D-01 Symmetry=a1g + MO Center= 1.1D-12, 1.6D-13, -3.1D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.128770 1 C s 35 2.128770 2 C s + 5 -1.171434 1 C s 36 -1.171434 2 C s + 99 0.414761 3 Br d -2 243 0.414761 6 Br d -2 + 11 0.361899 1 C pz 42 -0.361899 2 C pz + 151 -0.359194 4 Br d 2 199 0.359194 5 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.376032D-01 Symmetry=a2u + MO Center= 1.1D-12, 3.4D-13, 3.1D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.441169 1 C s 35 -1.441169 2 C s + 99 0.458376 3 Br d -2 243 -0.458376 6 Br d -2 + 5 -0.403111 1 C s 36 0.403111 2 C s + 151 -0.396965 4 Br d 2 199 0.396965 5 Br d 2 + 295 -0.396965 7 Br d 2 343 0.396965 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.612728D-01 Symmetry=a1u + MO Center= -1.3D-12, -4.7D-13, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.611046 4 Br py 177 0.611046 5 Br px + 273 0.611046 7 Br px 322 0.611046 8 Br py + 103 -0.497052 3 Br d 2 247 0.497052 6 Br d 2 + 81 -0.447317 3 Br px 82 -0.447317 3 Br py + 225 -0.447317 6 Br px 226 -0.447317 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.828662D-01 Symmetry=eg + MO Center= 1.4D-13, 7.3D-13, -1.2D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.899257 4 Br pz 323 -0.899257 8 Br pz + 83 -0.791605 3 Br pz 227 0.791605 6 Br pz + 177 -0.650242 5 Br px 273 0.650242 7 Br px + 81 -0.606519 3 Br px 225 0.606519 6 Br px + 129 -0.581129 4 Br px 321 0.581129 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.828662D-01 Symmetry=eg + MO Center= 1.2D-12, 1.7D-13, -3.1D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.976220 5 Br pz 275 -0.976220 7 Br pz + 130 0.644131 4 Br py 322 -0.644131 8 Br py + 82 0.618741 3 Br py 226 -0.618741 6 Br py + 83 -0.581339 3 Br pz 227 0.581339 6 Br pz + 178 0.575018 5 Br py 274 -0.575018 7 Br py + + Vector 167 Occ=0.000000D+00 E= 5.998680D-01 Symmetry=a2g + MO Center= 6.3D-14, 6.9D-14, 1.8D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909778 4 Br py 177 0.909778 5 Br px + 273 -0.909778 7 Br px 322 -0.909778 8 Br py + 81 -0.666004 3 Br px 82 -0.666004 3 Br py + 225 0.666004 6 Br px 226 0.666004 6 Br py + 103 -0.482506 3 Br d 2 247 -0.482506 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.642660D-01 Symmetry=a2u + MO Center= 6.6D-13, 3.1D-13, 1.1D-13, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.991094 1 C s 36 -18.991094 2 C s + 14 -11.167952 1 C pz 45 -11.167952 2 C pz + 83 0.889419 3 Br pz 131 0.889419 4 Br pz + 179 0.889419 5 Br pz 227 0.889419 6 Br pz + 275 0.889419 7 Br pz 323 0.889419 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.113646D-01 Symmetry=eu + MO Center= -9.2D-13, 1.9D-12, -1.8D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.899285 1 C px 43 1.899285 2 C px + 13 -1.646390 1 C py 44 -1.646390 2 C py + 68 0.883418 3 Br s 212 -0.883418 6 Br s + 9 -0.643715 1 C px 40 -0.643715 2 C px + 101 0.629676 3 Br d 0 245 -0.629676 6 Br d 0 + + Vector 170 Occ=0.000000D+00 E= 7.113646D-01 Symmetry=eu + MO Center= -1.0D-12, -1.4D-12, 7.6D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.899285 1 C py 44 1.899285 2 C py + 12 1.646390 1 C px 43 1.646390 2 C px + 164 0.796567 5 Br s 260 -0.796567 7 Br s + 116 -0.733558 4 Br s 308 0.733558 8 Br s + 10 -0.643715 1 C py 41 -0.643715 2 C py + + Vector 171 Occ=0.000000D+00 E= 7.228168D-01 Symmetry=a2u + MO Center= 3.5D-13, -3.2D-13, 8.4D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.629104 1 C s 36 -16.629104 2 C s + 4 -3.921830 1 C s 35 3.921830 2 C s + 14 -3.835986 1 C pz 45 -3.835986 2 C pz + 68 -1.333695 3 Br s 116 -1.333695 4 Br s + 164 -1.333695 5 Br s 212 1.333695 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.251673D-01 Symmetry=eg + MO Center= -3.3D-14, -5.7D-13, 3.5D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.633264 1 C px 43 -7.633264 2 C px + 116 -2.834962 4 Br s 308 -2.834962 8 Br s + 13 2.371631 1 C py 44 -2.371631 2 C py + 164 1.514367 5 Br s 260 1.514367 7 Br s + 68 1.320595 3 Br s 212 1.320595 6 Br s + + Vector 173 Occ=0.000000D+00 E= 7.251673D-01 Symmetry=eg + MO Center= 8.9D-13, 2.9D-13, 1.5D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.633264 1 C py 44 -7.633264 2 C py + 68 -2.511086 3 Br s 212 -2.511086 6 Br s + 164 2.399212 5 Br s 260 2.399212 7 Br s + 12 -2.371631 1 C px 43 2.371631 2 C px + 130 -0.894302 4 Br py 322 0.894302 8 Br py + + Vector 174 Occ=0.000000D+00 E= 7.364824D-01 Symmetry=a1g + MO Center= 2.3D-12, 3.7D-13, -1.2D-14, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.199240 1 C pz 45 -5.199240 2 C pz + 4 1.980383 1 C s 35 1.980383 2 C s + 83 -0.894609 3 Br pz 131 -0.894609 4 Br pz + 179 -0.894609 5 Br pz 227 0.894609 6 Br pz + 275 0.894609 7 Br pz 323 0.894609 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.110037D-01 Symmetry=eg + MO Center= 9.2D-14, -2.9D-13, -9.3D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.656646 1 C py 44 -3.656646 2 C py + 164 1.563487 5 Br s 260 1.563487 7 Br s + 12 1.465239 1 C px 43 -1.465239 2 C px + 116 -0.944070 4 Br s 308 -0.944070 8 Br s + 24 -0.656377 1 C d 2 55 -0.656377 2 C d 2 + + Vector 176 Occ=0.000000D+00 E= 8.110037D-01 Symmetry=eg + MO Center= -1.2D-13, 1.7D-13, -4.5D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.656646 1 C px 43 -3.656646 2 C px + 13 -1.465239 1 C py 44 1.465239 2 C py + 68 1.447739 3 Br s 212 1.447739 6 Br s + 116 -1.260301 4 Br s 308 -1.260301 8 Br s + 20 -0.656377 1 C d -2 51 -0.656377 2 C d -2 + + Vector 177 Occ=0.000000D+00 E= 8.374717D-01 Symmetry=eu + MO Center= 2.4D-13, -3.1D-14, 6.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.900064 1 C px 43 0.900064 2 C px + 13 -0.692075 1 C py 44 -0.692075 2 C py + 23 -0.542682 1 C d 1 54 0.542682 2 C d 1 + 67 0.425603 3 Br s 211 -0.425603 6 Br s + 21 -0.417278 1 C d -1 52 0.417278 2 C d -1 + + Vector 178 Occ=0.000000D+00 E= 8.374717D-01 Symmetry=eu + MO Center= 1.0D-13, 4.3D-13, 3.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.900064 1 C py 44 0.900064 2 C py + 12 0.692075 1 C px 43 0.692075 2 C px + 21 0.542682 1 C d -1 52 -0.542682 2 C d -1 + 103 -0.464040 3 Br d 2 247 0.464040 6 Br d 2 + 175 0.434320 5 Br py 271 0.434320 7 Br py + + Vector 179 Occ=0.000000D+00 E= 8.638839D-01 Symmetry=a1g + MO Center= 6.8D-14, 9.7D-15, -5.2D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.430717 1 C pz 45 -1.430717 2 C pz + 4 1.401276 1 C s 35 1.401276 2 C s + 22 -0.953986 1 C d 0 53 -0.953986 2 C d 0 + 68 -0.687566 3 Br s 116 -0.687566 4 Br s + 164 -0.687566 5 Br s 212 -0.687566 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.124927D-01 Symmetry=eu + MO Center= -2.6D-13, 2.1D-13, 3.1D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.944166 1 C d -2 51 -0.944166 2 C d -2 + 78 0.463555 3 Br px 222 0.463555 6 Br px + 79 -0.454008 3 Br py 223 -0.454008 6 Br py + 67 0.449924 3 Br s 211 -0.449924 6 Br s + 126 0.369856 4 Br px 318 0.369856 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.124927D-01 Symmetry=eu + MO Center= -9.2D-15, -1.1D-14, 7.0D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944166 1 C d 2 55 -0.944166 2 C d 2 + 175 0.542740 5 Br py 271 0.542740 7 Br py + 126 0.508105 4 Br px 318 0.508105 8 Br px + 163 0.400991 5 Br s 259 -0.400991 7 Br s + 115 -0.378299 4 Br s 307 0.378299 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.297347D-01 Symmetry=eg + MO Center= -7.6D-13, -3.9D-13, -1.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.301941 4 Br s 308 2.301941 8 Br s + 12 -1.870394 1 C px 43 1.870394 2 C px + 115 -1.540452 4 Br s 307 -1.540452 8 Br s + 68 -1.225089 3 Br s 212 -1.225089 6 Br s + 164 -1.076852 5 Br s 260 -1.076852 7 Br s + + Vector 183 Occ=0.000000D+00 E= 9.297347D-01 Symmetry=eg + MO Center= 2.6D-13, 2.4D-13, -1.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.036332 5 Br s 260 2.036332 7 Br s + 68 -1.950747 3 Br s 212 -1.950747 6 Br s + 13 1.870394 1 C py 44 -1.870394 2 C py + 163 -1.362707 5 Br s 259 -1.362707 7 Br s + 67 1.305434 3 Br s 211 1.305434 6 Br s + + Vector 184 Occ=0.000000D+00 E= 9.738872D-01 Symmetry=a2u + MO Center= 7.1D-14, 1.4D-13, 3.8D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.144739 1 C s 36 -4.144739 2 C s + 4 3.430892 1 C s 35 -3.430892 2 C s + 11 -2.999504 1 C pz 42 -2.999504 2 C pz + 14 -2.548282 1 C pz 45 -2.548282 2 C pz + 22 2.230074 1 C d 0 53 -2.230074 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.004232D+00 Symmetry=a2u + MO Center= 5.8D-13, -4.5D-13, 2.5D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.086412 1 C s 36 -9.086412 2 C s + 68 -3.115374 3 Br s 116 -3.115374 4 Br s + 164 -3.115374 5 Br s 212 3.115374 6 Br s + 260 3.115374 7 Br s 308 3.115374 8 Br s + 67 1.616550 3 Br s 115 1.616550 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.048173D+00 Symmetry=a1g + MO Center= 5.4D-14, -2.5D-14, 4.7D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.607336 1 C s 36 4.607336 2 C s + 68 -2.490028 3 Br s 116 -2.490028 4 Br s + 164 -2.490028 5 Br s 212 -2.490028 6 Br s + 260 -2.490028 7 Br s 308 -2.490028 8 Br s + 67 1.466313 3 Br s 115 1.466313 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.064106D+00 Symmetry=eu + MO Center= -8.1D-14, 2.3D-13, 4.0D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.626383 3 Br s 212 -4.626383 6 Br s + 12 2.739836 1 C px 43 2.739836 2 C px + 116 -2.517906 4 Br s 308 2.517906 8 Br s + 13 -2.473464 1 C py 44 -2.473464 2 C py + 67 -2.253035 3 Br s 211 2.253035 6 Br s + + Vector 188 Occ=0.000000D+00 E= 1.064106D+00 Symmetry=eu + MO Center= -8.8D-13, -2.5D-12, 1.8D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.124757 5 Br s 260 4.124757 7 Br s + 116 3.888373 4 Br s 308 -3.888373 8 Br s + 13 -2.739836 1 C py 44 -2.739836 2 C py + 12 -2.473464 1 C px 43 -2.473464 2 C px + 163 2.008744 5 Br s 259 -2.008744 7 Br s + + Vector 189 Occ=0.000000D+00 E= 1.084757D+00 Symmetry=eg + MO Center= -1.6D-13, -5.6D-14, -3.1D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.959992 1 C px 43 -2.959992 2 C px + 116 -2.956995 4 Br s 308 -2.956995 8 Br s + 164 1.707144 5 Br s 260 1.707144 7 Br s + 115 1.350359 4 Br s 307 1.350359 8 Br s + 68 1.249851 3 Br s 212 1.249851 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.084757D+00 Symmetry=eg + MO Center= 1.0D-12, 2.3D-12, -1.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.959992 1 C py 44 -2.959992 2 C py + 68 -2.692841 3 Br s 212 -2.692841 6 Br s + 164 2.428823 5 Br s 260 2.428823 7 Br s + 67 1.229730 3 Br s 211 1.229730 6 Br s + 21 1.146245 1 C d -1 52 1.146245 2 C d -1 + + Vector 191 Occ=0.000000D+00 E= 1.248799D+00 Symmetry=a1g + MO Center= -7.1D-13, 4.8D-14, -7.4D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.042072 1 C s 36 1.042072 2 C s + 68 -0.786872 3 Br s 116 -0.786872 4 Br s + 164 -0.786872 5 Br s 212 -0.786872 6 Br s + 260 -0.786872 7 Br s 308 -0.786872 8 Br s + 4 0.705826 1 C s 35 0.705826 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.270980D+00 Symmetry=eg + MO Center= -1.7D-12, -3.1D-13, -1.5D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690287 1 C px 40 -0.690287 2 C px + 68 0.593417 3 Br s 212 0.593417 6 Br s + 193 0.492905 5 Br d 1 289 0.492905 7 Br d 1 + 116 -0.468608 4 Br s 308 -0.468608 8 Br s + 95 -0.462613 3 Br d -1 239 -0.462613 6 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.270980D+00 Symmetry=eg + MO Center= -1.1D-12, -1.1D-13, -1.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.690287 1 C py 41 -0.690287 2 C py + 164 0.613160 5 Br s 260 0.613160 7 Br s + 191 0.522568 5 Br d -1 287 0.522568 7 Br d -1 + 196 -0.475441 5 Br d -1 292 -0.475441 7 Br d -1 + 97 0.447819 3 Br d 1 241 0.447819 6 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.282463D+00 Symmetry=a2u + MO Center= -6.1D-13, -3.2D-13, -1.5D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.588683 1 C s 35 -2.588683 2 C s + 5 -1.396056 1 C s 36 1.396056 2 C s + 11 -1.309191 1 C pz 42 -1.309191 2 C pz + 14 0.731322 1 C pz 45 0.731322 2 C pz + 22 0.637803 1 C d 0 53 -0.637803 2 C d 0 + + Vector 195 Occ=0.000000D+00 E= 1.283122D+00 Symmetry=a1u + MO Center= -1.2D-12, -2.9D-14, -1.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.420824 3 Br d 2 242 -0.420824 6 Br d 2 + 143 0.373057 4 Br d -1 193 -0.373057 5 Br d 1 + 289 0.373057 7 Br d 1 335 -0.373057 8 Br d -1 + 142 0.364444 4 Br d -2 190 -0.364444 5 Br d -2 + 286 0.364444 7 Br d -2 334 -0.364444 8 Br d -2 + + Vector 196 Occ=0.000000D+00 E= 1.300060D+00 Symmetry=eu + MO Center= -4.6D-13, -4.0D-14, -4.4D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.677341 5 Br s 260 -0.677341 7 Br s + 13 0.663002 1 C py 44 0.663002 2 C py + 116 -0.639036 4 Br s 308 0.639036 8 Br s + 12 0.599377 1 C px 43 0.599377 2 C px + 192 -0.456714 5 Br d 0 288 0.456714 7 Br d 0 + + Vector 197 Occ=0.000000D+00 E= 1.300060D+00 Symmetry=eu + MO Center= -1.8D-13, -1.3D-14, -4.5D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.760010 3 Br s 212 -0.760010 6 Br s + 12 0.663002 1 C px 43 0.663002 2 C px + 13 -0.599377 1 C py 44 -0.599377 2 C py + 96 -0.512456 3 Br d 0 240 0.512456 6 Br d 0 + 116 -0.413179 4 Br s 308 0.413179 8 Br s + + Vector 198 Occ=0.000000D+00 E= 1.301238D+00 Symmetry=eu + MO Center= -5.9D-13, 3.6D-13, -2.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.797690 5 Br s 260 0.797690 7 Br s + 116 0.752594 4 Br s 308 -0.752594 8 Br s + 10 -0.558443 1 C py 41 -0.558443 2 C py + 9 -0.504869 1 C px 40 -0.504869 2 C px + 196 0.480005 5 Br d -1 292 -0.480005 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.301238D+00 Symmetry=eu + MO Center= -8.7D-13, -1.0D-12, -4.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.895057 3 Br s 212 -0.895057 6 Br s + 9 0.558443 1 C px 40 0.558443 2 C px + 10 -0.504869 1 C py 41 -0.504869 2 C py + 116 -0.486583 4 Br s 308 0.486583 8 Br s + 12 0.426739 1 C px 43 0.426739 2 C px + + Vector 200 Occ=0.000000D+00 E= 1.302777D+00 Symmetry=eg + MO Center= 1.1D-12, 5.6D-13, 3.9D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.890396 1 C px 43 -0.890396 2 C px + 116 -0.643014 4 Br s 308 -0.643014 8 Br s + 68 0.543202 3 Br s 212 0.543202 6 Br s + 146 -0.472569 4 Br d 2 338 -0.472569 8 Br d 2 + 94 -0.449663 3 Br d -2 238 -0.449663 6 Br d -2 + + Vector 201 Occ=0.000000D+00 E= 1.302777D+00 Symmetry=eg + MO Center= 1.7D-12, -7.3D-14, 4.1D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.890396 1 C py 44 -0.890396 2 C py + 164 0.684862 5 Br s 260 0.684862 7 Br s + 194 -0.495496 5 Br d 2 290 -0.495496 7 Br d 2 + 68 -0.428871 3 Br s 212 -0.428871 6 Br s + 163 -0.401596 5 Br s 259 -0.401596 7 Br s + + Vector 202 Occ=0.000000D+00 E= 1.324107D+00 Symmetry=a2g + MO Center= 7.8D-13, 1.5D-13, 1.4D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.543200 3 Br d 2 242 0.543200 6 Br d 2 + 103 -0.510213 3 Br d 2 247 -0.510213 6 Br d 2 + 142 0.470425 4 Br d -2 190 -0.470425 5 Br d -2 + 286 -0.470425 7 Br d -2 334 0.470425 8 Br d -2 + 147 -0.441857 4 Br d -2 195 0.441857 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.326950D+00 Symmetry=a1g + MO Center= -1.3D-13, -1.6D-14, -5.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.294692 1 C s 35 1.294692 2 C s + 5 -1.264487 1 C s 36 -1.264487 2 C s + 3 -0.676385 1 C s 34 -0.676385 2 C s + 68 0.459588 3 Br s 116 0.459588 4 Br s + 164 0.459588 5 Br s 212 0.459588 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333505D+00 Symmetry=eg + MO Center= 5.8D-14, 1.3D-12, 1.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 -0.678259 3 Br s 212 -0.678259 6 Br s + 13 0.627136 1 C py 44 -0.627136 2 C py + 12 -0.548685 1 C px 43 0.548685 2 C px + 10 0.398777 1 C py 41 -0.398777 2 C py + 164 0.378320 5 Br s 260 0.378320 7 Br s + + Vector 205 Occ=0.000000D+00 E= 1.333505D+00 Symmetry=eg + MO Center= -7.0D-13, 3.3D-13, 8.9D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.627136 1 C px 43 -0.627136 2 C px + 116 -0.610016 4 Br s 308 -0.610016 8 Br s + 164 0.564762 5 Br s 260 0.564762 7 Br s + 13 0.548685 1 C py 44 -0.548685 2 C py + 98 0.451675 3 Br d 2 242 0.451675 6 Br d 2 + + Vector 206 Occ=0.000000D+00 E= 1.343473D+00 Symmetry=a1g + MO Center= -1.2D-12, -3.5D-13, -7.6D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.496073 1 C s 36 0.496073 2 C s + 96 -0.473777 3 Br d 0 144 -0.473777 4 Br d 0 + 192 -0.473777 5 Br d 0 240 -0.473777 6 Br d 0 + 288 -0.473777 7 Br d 0 336 -0.473777 8 Br d 0 + 14 0.387592 1 C pz 45 -0.387592 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347496D+00 Symmetry=eg + MO Center= -2.7D-10, -2.6D-11, -2.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.660611 1 C px 43 -0.660611 2 C px + 116 -0.516562 4 Br s 308 -0.516562 8 Br s + 144 0.392753 4 Br d 0 336 0.392753 8 Br d 0 + 98 0.375759 3 Br d 2 242 0.375759 6 Br d 2 + 190 0.347101 5 Br d -2 286 0.347101 7 Br d -2 + + Vector 208 Occ=0.000000D+00 E= 1.347496D+00 Symmetry=eg + MO Center= 1.9D-11, -2.0D-10, -2.4D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.660611 1 C py 44 -0.660611 2 C py + 164 0.491592 5 Br s 260 0.491592 7 Br s + 68 -0.403121 3 Br s 212 -0.403121 6 Br s + 142 -0.392772 4 Br d -2 334 -0.392772 8 Br d -2 + 192 -0.373767 5 Br d 0 288 -0.373767 7 Br d 0 + + Vector 209 Occ=0.000000D+00 E= 1.347532D+00 Symmetry=a2u + MO Center= 2.5D-10, 2.3D-10, 1.8D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.301445 1 C s 36 -3.301445 2 C s + 4 1.846286 1 C s 35 -1.846286 2 C s + 3 -1.047766 1 C s 34 1.047766 2 C s + 68 -0.984360 3 Br s 116 -0.984360 4 Br s + 164 -0.984360 5 Br s 212 0.984360 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.357751D+00 Symmetry=a1u + MO Center= -5.5D-13, -1.5D-12, -1.6D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.506778 4 Br d -1 193 -0.506778 5 Br d 1 + 289 0.506778 7 Br d 1 335 -0.506778 8 Br d -1 + 98 -0.388111 3 Br d 2 242 0.388111 6 Br d 2 + 95 -0.370987 3 Br d -1 97 0.370987 3 Br d 1 + 239 0.370987 6 Br d -1 241 -0.370987 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369805D+00 Symmetry=eu + MO Center= 1.2D-12, 1.0D-12, 2.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.522117 5 Br d 0 288 0.522117 7 Br d 0 + 144 0.492592 4 Br d 0 336 -0.492592 8 Br d 0 + 194 0.391182 5 Br d 2 290 -0.391182 7 Br d 2 + 146 0.381503 4 Br d 2 338 -0.381503 8 Br d 2 + 197 0.378928 5 Br d 0 293 -0.378928 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369805D+00 Symmetry=eu + MO Center= -8.6D-14, -5.4D-13, 1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.585843 3 Br d 0 240 -0.585843 6 Br d 0 + 94 -0.441785 3 Br d -2 238 0.441785 6 Br d -2 + 101 -0.425177 3 Br d 0 245 0.425177 6 Br d 0 + 99 0.330506 3 Br d -2 243 -0.330506 6 Br d -2 + 144 -0.318491 4 Br d 0 336 0.318491 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.374992D+00 Symmetry=a2g + MO Center= -7.3D-12, -1.6D-12, 2.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.516821 4 Br d -1 193 -0.516821 5 Br d 1 + 289 -0.516821 7 Br d 1 335 0.516821 8 Br d -1 + 148 -0.403136 4 Br d -1 198 0.403136 5 Br d 1 + 294 0.403136 7 Br d 1 340 -0.403136 8 Br d -1 + 95 -0.378339 3 Br d -1 97 0.378339 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382176D+00 Symmetry=eu + MO Center= 5.6D-12, 5.3D-12, 4.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.678228 5 Br d 1 289 -0.678228 7 Br d 1 + 143 0.638595 4 Br d -1 335 -0.638595 8 Br d -1 + 198 -0.520035 5 Br d 1 294 0.520035 7 Br d 1 + 148 -0.489067 4 Br d -1 340 0.489067 8 Br d -1 + 12 0.276354 1 C px 43 0.276354 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382176D+00 Symmetry=eu + MO Center= 4.3D-12, -3.2D-12, 8.7D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.562900 3 Br d -1 239 -0.562900 6 Br d -1 + 97 -0.559782 3 Br d 1 241 0.559782 6 Br d 1 + 100 -0.434234 3 Br d -1 244 0.434234 6 Br d -1 + 102 0.430432 3 Br d 1 246 -0.430432 6 Br d 1 + 143 0.426391 4 Br d -1 335 -0.426391 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421058D+00 Symmetry=eg + MO Center= 1.3D-13, 7.2D-16, 5.5D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.424710 1 C px 43 -1.424710 2 C px + 144 -0.487193 4 Br d 0 336 -0.487193 8 Br d 0 + 96 0.433225 3 Br d 0 240 0.433225 6 Br d 0 + 149 0.379954 4 Br d 0 341 0.379954 8 Br d 0 + 116 -0.374961 4 Br s 308 -0.374961 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.421058D+00 Symmetry=eg + MO Center= -2.8D-13, -2.3D-14, 2.8D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.424710 1 C py 44 -1.424710 2 C py + 192 0.531404 5 Br d 0 288 0.531404 7 Br d 0 + 197 -0.414433 5 Br d 0 293 -0.414433 7 Br d 0 + 164 0.408987 5 Br s 260 0.408987 7 Br s + 96 -0.312440 3 Br d 0 240 -0.312440 6 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.445010D+00 Symmetry=a1u + MO Center= -9.2D-15, -2.5D-14, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.280109 3 Br f 2 253 0.280109 6 Br f 2 + 153 0.242582 4 Br f -2 201 -0.242582 5 Br f -2 + 297 -0.242582 7 Br f -2 345 0.242582 8 Br f -2 + 154 0.216668 4 Br f -1 204 -0.216668 5 Br f 1 + 300 -0.216668 7 Br f 1 346 0.216668 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.457593D+00 Symmetry=eu + MO Center= -6.3D-13, -4.6D-13, -6.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.701964 1 C px 43 0.701964 2 C px + 13 -0.634600 1 C py 44 -0.634600 2 C py + 68 0.590544 3 Br s 212 -0.590544 6 Br s + 146 -0.339707 4 Br d 2 338 0.339707 8 Br d 2 + 94 -0.325889 3 Br d -2 194 0.326235 5 Br d 2 + + Vector 220 Occ=0.000000D+00 E= 1.457593D+00 Symmetry=eu + MO Center= -5.3D-13, 1.9D-13, -4.0D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.701964 1 C py 44 0.701964 2 C py + 12 0.634600 1 C px 43 0.634600 2 C px + 164 0.526308 5 Br s 260 -0.526308 7 Br s + 116 -0.496544 4 Br s 308 0.496544 8 Br s + 98 0.443075 3 Br d 2 242 -0.443075 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.463424D+00 Symmetry=a2u + MO Center= -1.2D-12, -3.4D-13, -2.5D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.546900 1 C s 36 -3.546900 2 C s + 14 -2.207708 1 C pz 45 -2.207708 2 C pz + 4 2.065886 1 C s 35 -2.065886 2 C s + 11 -1.418593 1 C pz 42 -1.418593 2 C pz + 3 -0.675876 1 C s 22 0.673077 1 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.493417D+00 Symmetry=a1g + MO Center= -7.2D-13, -1.2D-13, -1.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.088121 1 C s 14 2.082419 1 C pz + 35 2.088121 2 C s 45 -2.082419 2 C pz + 5 -1.020700 1 C s 36 -1.020700 2 C s + 3 -0.836173 1 C s 34 -0.836173 2 C s + 145 0.497904 4 Br d 1 150 -0.497669 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499622D+00 Symmetry=eg + MO Center= -1.2D-12, -1.5D-12, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.692829 1 C px 43 -0.692829 2 C px + 157 0.276765 4 Br f 2 349 -0.276765 8 Br f 2 + 105 0.273955 3 Br f -2 249 -0.273955 6 Br f -2 + 155 0.255004 4 Br f 0 347 -0.255004 8 Br f 0 + 153 0.210193 4 Br f -2 345 -0.210193 8 Br f -2 + + Vector 224 Occ=0.000000D+00 E= 1.499622D+00 Symmetry=eg + MO Center= -9.0D-13, 9.1D-13, 6.0D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.692829 1 C py 44 -0.692829 2 C py + 205 0.296188 5 Br f 2 301 -0.296188 7 Br f 2 + 203 -0.264209 5 Br f 0 299 0.264209 7 Br f 0 + 105 -0.239952 3 Br f -2 249 0.239952 6 Br f -2 + 201 -0.201444 5 Br f -2 297 0.201444 7 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.510818D+00 Symmetry=eu + MO Center= 5.5D-13, -7.8D-13, 2.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.523715 1 C py 44 0.523715 2 C py + 12 0.473484 1 C px 43 0.473484 2 C px + 203 -0.287877 5 Br f 0 299 -0.287877 7 Br f 0 + 164 0.283848 5 Br s 260 -0.283848 7 Br s + 10 -0.278932 1 C py 41 -0.278932 2 C py + + Vector 226 Occ=0.000000D+00 E= 1.510818D+00 Symmetry=eu + MO Center= -1.1D-12, 7.2D-13, 7.7D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.523715 1 C px 43 0.523715 2 C px + 13 -0.473484 1 C py 44 -0.473484 2 C py + 107 -0.323018 3 Br f 0 251 -0.323018 6 Br f 0 + 68 0.318497 3 Br s 212 -0.318497 6 Br s + 9 -0.278932 1 C px 40 -0.278932 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517065D+00 Symmetry=a2g + MO Center= 1.6D-12, 3.6D-13, -2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.295408 3 Br f 2 253 -0.295408 6 Br f 2 + 153 0.255831 4 Br f -2 201 -0.255831 5 Br f -2 + 297 0.255831 7 Br f -2 345 -0.255831 8 Br f -2 + 154 -0.247812 4 Br f -1 204 0.247812 5 Br f 1 + 300 -0.247812 7 Br f 1 346 0.247812 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.521000D+00 Symmetry=a1g + MO Center= 1.1D-12, 2.6D-13, -6.5D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.086628 1 C s 35 3.086628 2 C s + 3 -1.735235 1 C s 34 -1.735235 2 C s + 5 -1.398673 1 C s 36 -1.398673 2 C s + 11 0.350884 1 C pz 42 -0.350884 2 C pz + 123 0.292149 4 Br px 172 -0.292149 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.526084D+00 Symmetry=a2u + MO Center= -5.9D-14, 1.6D-13, 1.3D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.732502 1 C s 36 -7.732502 2 C s + 14 -6.296552 1 C pz 45 -6.296552 2 C pz + 4 2.482471 1 C s 35 -2.482471 2 C s + 11 -1.344158 1 C pz 42 -1.344158 2 C pz + 22 0.873762 1 C d 0 53 -0.873762 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537544D+00 Symmetry=a1u + MO Center= -2.6D-12, -9.9D-13, 2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.311973 4 Br py 174 0.311973 5 Br px + 270 0.311973 7 Br px 319 0.311973 8 Br py + 124 -0.277336 4 Br py 171 -0.277336 5 Br px + 267 -0.277336 7 Br px 316 -0.277336 8 Br py + 154 -0.241379 4 Br f -1 204 0.241379 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.543219D+00 Symmetry=eu + MO Center= -1.4D-12, 1.1D-12, -7.3D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.937709 1 C px 43 0.937709 2 C px + 13 -0.847729 1 C py 44 -0.847729 2 C py + 68 0.628969 3 Br s 212 -0.628969 6 Br s + 78 0.475182 3 Br px 222 0.475182 6 Br px + 79 -0.442129 3 Br py 126 0.441537 4 Br px + + Vector 232 Occ=0.000000D+00 E= 1.543219D+00 Symmetry=eu + MO Center= 9.5D-13, -1.3D-12, -5.7D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.937709 1 C py 44 0.937709 2 C py + 12 0.847729 1 C px 43 0.847729 2 C px + 164 0.560552 5 Br s 260 -0.560552 7 Br s + 116 -0.528854 4 Br s 308 0.528854 8 Br s + 175 0.503606 5 Br py 271 0.503606 7 Br py + + Vector 233 Occ=0.000000D+00 E= 1.546094D+00 Symmetry=eg + MO Center= -2.2D-12, -1.8D-12, 6.7D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.774689 1 C px 43 -0.774689 2 C px + 174 0.438619 5 Br px 270 -0.438619 7 Br px + 171 -0.421186 5 Br px 267 0.421186 7 Br px + 128 0.352203 4 Br pz 320 -0.352203 8 Br pz + 125 -0.307734 4 Br pz 317 0.307734 8 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.546094D+00 Symmetry=eg + MO Center= 4.6D-12, 2.5D-12, 6.5D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.774689 1 C py 44 -0.774689 2 C py + 127 0.419834 4 Br py 319 -0.419834 8 Br py + 124 -0.401270 4 Br py 316 0.401270 8 Br py + 176 -0.366617 5 Br pz 272 0.366617 7 Br pz + 173 0.320328 5 Br pz 269 -0.320328 7 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.555927D+00 Symmetry=eu + MO Center= 2.1D-12, -9.8D-13, 3.2D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.335225 1 C py 44 0.335225 2 C py + 79 0.316092 3 Br py 223 0.316092 6 Br py + 127 0.304843 4 Br py 319 0.304843 8 Br py + 12 0.303057 1 C px 43 0.303057 2 C px + 76 -0.296705 3 Br py 220 -0.296705 6 Br py + + Vector 236 Occ=0.000000D+00 E= 1.555927D+00 Symmetry=eu + MO Center= 1.3D-13, 1.9D-12, 2.2D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.335225 1 C px 43 0.335225 2 C px + 174 0.325596 5 Br px 270 0.325596 7 Br px + 171 -0.315259 5 Br px 267 -0.315259 7 Br px + 13 -0.303057 1 C py 44 -0.303057 2 C py + 127 -0.296449 4 Br py 319 -0.296449 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.565632D+00 Symmetry=a2u + MO Center= 1.1D-13, 2.1D-13, -3.4D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.888211 1 C s 36 -5.888211 2 C s + 14 -3.178051 1 C pz 45 -3.178051 2 C pz + 4 2.113743 1 C s 35 -2.113743 2 C s + 11 -1.430521 1 C pz 42 -1.430521 2 C pz + 22 0.835806 1 C d 0 53 -0.835806 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.582398D+00 Symmetry=a1g + MO Center= 4.7D-13, 1.5D-13, 1.1D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.589452 1 C pz 45 -2.589452 2 C pz + 11 -0.634685 1 C pz 42 0.634685 2 C pz + 150 -0.549905 4 Br d 1 196 -0.549905 5 Br d -1 + 292 -0.549905 7 Br d -1 342 -0.549905 8 Br d 1 + 83 -0.472515 3 Br pz 131 -0.472515 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.606680D+00 Symmetry=eg + MO Center= -1.5D-13, -1.7D-12, -3.2D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.028742 1 C px 43 -1.028742 2 C px + 128 -0.683455 4 Br pz 320 0.683455 8 Br pz + 80 0.665028 3 Br pz 125 0.665569 4 Br pz + 224 -0.665028 6 Br pz 317 -0.665569 8 Br pz + 77 -0.647623 3 Br pz 221 0.647623 6 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.606680D+00 Symmetry=eg + MO Center= 3.4D-13, 7.0D-13, -2.9D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.028742 1 C py 44 -1.028742 2 C py + 176 0.778547 5 Br pz 272 -0.778547 7 Br pz + 173 -0.758172 5 Br pz 269 0.758172 7 Br pz + 164 0.424080 5 Br s 260 0.424080 7 Br s + 80 -0.405232 3 Br pz 224 0.405232 6 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607011D+00 Symmetry=eu + MO Center= -1.8D-12, 1.6D-12, 4.0D-11, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.574748 1 C px 43 0.574748 2 C px + 13 -0.519595 1 C py 44 -0.519595 2 C py + 174 -0.424649 5 Br px 270 -0.424649 7 Br px + 127 0.396309 4 Br py 319 0.396309 8 Br py + 68 0.390568 3 Br s 212 -0.390568 6 Br s + + Vector 242 Occ=0.000000D+00 E= 1.607011D+00 Symmetry=eu + MO Center= 5.7D-13, -1.2D-12, 2.1D-11, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.574748 1 C py 44 0.574748 2 C py + 12 0.519595 1 C px 43 0.519595 2 C px + 10 -0.378431 1 C py 41 -0.378431 2 C py + 79 -0.368409 3 Br py 223 -0.368409 6 Br py + 78 -0.357877 3 Br px 222 -0.357877 6 Br px + + Vector 243 Occ=0.000000D+00 E= 1.613351D+00 Symmetry=eu + MO Center= 2.0D-13, 1.0D-12, -3.0D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.794056 5 Br pz 272 0.794056 7 Br pz + 173 -0.754247 5 Br pz 269 -0.754247 7 Br pz + 128 -0.749150 4 Br pz 320 -0.749150 8 Br pz + 125 0.711592 4 Br pz 317 0.711592 8 Br pz + 13 0.569295 1 C py 44 0.569295 2 C py + + Vector 244 Occ=0.000000D+00 E= 1.613351D+00 Symmetry=eu + MO Center= 1.2D-12, -6.8D-13, -3.4D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.890970 3 Br pz 224 -0.890970 6 Br pz + 77 0.846303 3 Br pz 221 0.846303 6 Br pz + 12 -0.569295 1 C px 43 -0.569295 2 C px + 174 0.570140 5 Br px 270 0.570140 7 Br px + 127 -0.553736 4 Br py 319 -0.553736 8 Br py + + Vector 245 Occ=0.000000D+00 E= 1.639410D+00 Symmetry=a2g + MO Center= 2.9D-13, 2.4D-13, 2.2D-14, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.000878 4 Br py 174 1.000878 5 Br px + 270 -1.000878 7 Br px 319 -1.000878 8 Br py + 124 -0.832904 4 Br py 171 -0.832904 5 Br px + 267 0.832904 7 Br px 316 0.832904 8 Br py + 78 -0.732694 3 Br px 79 -0.732694 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646105D+00 Symmetry=eg + MO Center= -2.1D-12, -4.4D-12, 4.4D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.801625 5 Br px 270 -0.801625 7 Br px + 78 0.765600 3 Br px 222 -0.765600 6 Br px + 126 0.758551 4 Br px 318 -0.758551 8 Br px + 171 -0.679828 5 Br px 267 0.679828 7 Br px + 75 -0.640517 3 Br px 219 0.640517 6 Br px + + Vector 247 Occ=0.000000D+00 E= 1.646105D+00 Symmetry=eg + MO Center= -2.5D-12, 4.1D-13, 4.6D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.791966 4 Br py 319 -0.791966 8 Br py + 79 0.784918 3 Br py 223 -0.784918 6 Br py + 175 0.748892 5 Br py 271 -0.748892 7 Br py + 124 -0.669288 4 Br py 316 0.669288 8 Br py + 76 -0.661597 3 Br py 220 0.661597 6 Br py + + Vector 248 Occ=0.000000D+00 E= 1.648940D+00 Symmetry=a1u + MO Center= 3.6D-12, 3.4D-12, -8.6D-14, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.960226 4 Br py 174 0.960226 5 Br px + 270 0.960226 7 Br px 319 0.960226 8 Br py + 124 -0.824229 4 Br py 171 -0.824229 5 Br px + 267 -0.824229 7 Br px 316 -0.824229 8 Br py + 78 -0.702934 3 Br px 79 -0.702934 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.665525D+00 Symmetry=eg + MO Center= 1.8D-13, -2.7D-14, -2.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.820844 1 C px 43 -1.820844 2 C px + 128 0.845324 4 Br pz 320 -0.845324 8 Br pz + 80 -0.724046 3 Br pz 224 0.724046 6 Br pz + 125 -0.620814 4 Br pz 317 0.620814 8 Br pz + 131 -0.539241 4 Br pz 323 0.539241 8 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.665525D+00 Symmetry=eg + MO Center= -2.1D-13, -6.8D-14, 3.2D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.820844 1 C py 44 -1.820844 2 C py + 176 -0.906077 5 Br pz 272 0.906077 7 Br pz + 173 0.665431 5 Br pz 269 -0.665431 7 Br pz + 179 0.577995 5 Br pz 275 -0.577995 7 Br pz + 80 0.558068 3 Br pz 224 -0.558068 6 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.701806D+00 Symmetry=eg + MO Center= -4.8D-13, 6.9D-13, -1.9D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.882898 1 C px 43 -0.882898 2 C px + 13 -0.647302 1 C py 44 0.647302 2 C py + 68 0.420749 3 Br s 212 0.420749 6 Br s + 80 -0.408148 3 Br pz 224 0.408148 6 Br pz + 195 -0.400280 5 Br d -2 291 -0.400280 7 Br d -2 + + Vector 252 Occ=0.000000D+00 E= 1.701806D+00 Symmetry=eg + MO Center= 1.5D-15, -3.6D-13, -1.3D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.882898 1 C py 44 -0.882898 2 C py + 12 0.647302 1 C px 43 -0.647302 2 C px + 103 -0.435852 3 Br d 2 247 -0.435852 6 Br d 2 + 164 0.396770 5 Br s 260 0.396770 7 Br s + 98 0.390136 3 Br d 2 242 0.390136 6 Br d 2 + + Vector 253 Occ=0.000000D+00 E= 1.712563D+00 Symmetry=a2g + MO Center= -6.1D-12, -2.2D-12, 2.6D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.498464 4 Br d -1 193 -0.498464 5 Br d 1 + 289 -0.498464 7 Br d 1 335 0.498464 8 Br d -1 + 148 -0.483462 4 Br d -1 198 0.483462 5 Br d 1 + 294 0.483462 7 Br d 1 340 -0.483462 8 Br d -1 + 95 -0.364901 3 Br d -1 97 0.364901 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.714717D+00 Symmetry=a2u + MO Center= 1.1D-13, -2.1D-13, 1.6D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.482142 1 C s 36 -5.482142 2 C s + 14 -2.761785 1 C pz 45 -2.761785 2 C pz + 4 -1.395478 1 C s 35 1.395478 2 C s + 3 0.886776 1 C s 34 -0.886776 2 C s + 11 -0.435274 1 C pz 42 -0.435274 2 C pz + + Vector 255 Occ=0.000000D+00 E= 1.715242D+00 Symmetry=a1g + MO Center= -2.1D-12, -1.3D-12, -6.1D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.830169 1 C pz 45 -0.830169 2 C pz + 80 -0.487508 3 Br pz 128 -0.487508 4 Br pz + 176 -0.487508 5 Br pz 224 0.487508 6 Br pz + 272 0.487508 7 Br pz 320 0.487508 8 Br pz + 77 0.423755 3 Br pz 125 0.423755 4 Br pz + + Vector 256 Occ=0.000000D+00 E= 1.716738D+00 Symmetry=eu + MO Center= 5.2D-12, 3.4D-12, 2.2D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.565598 5 Br px 270 -0.565598 7 Br px + 127 0.547657 4 Br py 319 0.547657 8 Br py + 177 0.470921 5 Br px 273 0.470921 7 Br px + 130 -0.453728 4 Br py 322 -0.453728 8 Br py + 171 0.407846 5 Br px 267 0.407846 7 Br px + + Vector 257 Occ=0.000000D+00 E= 1.716738D+00 Symmetry=eu + MO Center= 4.1D-12, 5.0D-13, 1.1D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.481587 5 Br py 271 0.481587 7 Br py + 126 0.471690 4 Br px 172 -0.473028 5 Br py + 268 -0.473028 7 Br py 318 0.471690 8 Br px + 123 -0.458199 4 Br px 315 -0.458199 8 Br px + 78 -0.435199 3 Br px 222 -0.435199 6 Br px + + Vector 258 Occ=0.000000D+00 E= 1.757500D+00 Symmetry=a2u + MO Center= 3.0D-13, 3.7D-14, 8.0D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.485755 1 C s 36 -7.485755 2 C s + 4 -3.570686 1 C s 35 3.570686 2 C s + 3 1.725490 1 C s 34 -1.725490 2 C s + 14 -1.713114 1 C pz 45 -1.713114 2 C pz + 68 -0.499258 3 Br s 116 -0.499258 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.768076D+00 Symmetry=eu + MO Center= 1.3D-13, 1.7D-14, -1.2D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.582476 3 Br s 212 -0.582476 6 Br s + 78 0.539322 3 Br px 222 0.539322 6 Br px + 79 -0.520049 3 Br py 223 -0.520049 6 Br py + 75 -0.483887 3 Br px 219 -0.483887 6 Br px + 76 0.465856 3 Br py 220 0.465856 6 Br py + + Vector 260 Occ=0.000000D+00 E= 1.768076D+00 Symmetry=eu + MO Center= -3.6D-13, -1.9D-14, -2.4D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.617476 5 Br py 271 0.617476 7 Br py + 126 0.571598 4 Br px 318 0.571598 8 Br px + 172 -0.552444 5 Br py 268 -0.552444 7 Br py + 164 0.520446 5 Br s 260 -0.520446 7 Br s + 123 -0.511076 4 Br px 315 -0.511076 8 Br px + + Vector 261 Occ=0.000000D+00 E= 1.802694D+00 Symmetry=eg + MO Center= 2.0D-13, -1.5D-13, 5.3D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.057309 1 C py 44 -3.057309 2 C py + 12 1.675035 1 C px 43 -1.675035 2 C px + 164 1.305543 5 Br s 260 1.305543 7 Br s + 116 -0.928754 4 Br s 308 -0.928754 8 Br s + 175 0.733471 5 Br py 271 -0.733471 7 Br py + + Vector 262 Occ=0.000000D+00 E= 1.802694D+00 Symmetry=eg + MO Center= 1.7D-13, 7.2D-14, 2.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.057309 1 C px 43 -3.057309 2 C px + 13 -1.675035 1 C py 44 1.675035 2 C py + 68 1.289972 3 Br s 212 1.289972 6 Br s + 116 -0.971295 4 Br s 308 -0.971295 8 Br s + 79 -0.591604 3 Br py 223 0.591604 6 Br py + + Vector 263 Occ=0.000000D+00 E= 1.858935D+00 Symmetry=a1g + MO Center= 1.5D-13, 6.7D-14, -1.9D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.451030 1 C pz 45 -1.451030 2 C pz + 5 0.867378 1 C s 36 0.867378 2 C s + 3 -0.657075 1 C s 34 -0.657075 2 C s + 68 -0.653523 3 Br s 116 -0.653523 4 Br s + 164 -0.653523 5 Br s 212 -0.653523 6 Br s + + Vector 264 Occ=0.000000D+00 E= 1.868877D+00 Symmetry=eg + MO Center= 2.9D-12, -1.4D-12, -2.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.568266 1 C py 44 -4.568266 2 C py + 12 2.059648 1 C px 43 -2.059648 2 C px + 164 2.005889 5 Br s 260 2.005889 7 Br s + 116 -1.286439 4 Br s 308 -1.286439 8 Br s + 175 0.778322 5 Br py 271 -0.778322 7 Br py + + Vector 265 Occ=0.000000D+00 E= 1.868877D+00 Symmetry=eg + MO Center= -5.8D-13, 4.3D-13, -5.7D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.568266 1 C px 43 -4.568266 2 C px + 13 -2.059648 1 C py 44 2.059648 2 C py + 68 1.900827 3 Br s 212 1.900827 6 Br s + 116 -1.573474 4 Br s 308 -1.573474 8 Br s + 174 -0.710407 5 Br px 270 0.710407 7 Br px + + Vector 266 Occ=0.000000D+00 E= 1.870224D+00 Symmetry=a1u + MO Center= -2.0D-12, 9.8D-13, -1.4D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.692707 3 Br d 2 247 -0.692707 6 Br d 2 + 147 0.599902 4 Br d -2 195 -0.599902 5 Br d -2 + 291 0.599902 7 Br d -2 339 -0.599902 8 Br d -2 + 98 -0.592227 3 Br d 2 242 0.592227 6 Br d 2 + 142 -0.512883 4 Br d -2 190 0.512883 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.876265D+00 Symmetry=a2g + MO Center= 2.8D-13, 6.8D-14, 1.5D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.727961 3 Br d 2 247 0.727961 6 Br d 2 + 147 0.630433 4 Br d -2 195 -0.630433 5 Br d -2 + 291 -0.630433 7 Br d -2 339 0.630433 8 Br d -2 + 98 -0.608865 3 Br d 2 242 -0.608865 6 Br d 2 + 142 -0.527293 4 Br d -2 190 0.527293 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.892650D+00 Symmetry=eu + MO Center= 1.9D-13, 2.5D-13, 3.8D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.710464 3 Br s 212 -0.710464 6 Br s + 101 -0.558868 3 Br d 0 245 0.558868 6 Br d 0 + 80 -0.469901 3 Br pz 224 -0.469901 6 Br pz + 96 0.453270 3 Br d 0 240 -0.453270 6 Br d 0 + 67 -0.434396 3 Br s 99 -0.434674 3 Br d -2 + + Vector 269 Occ=0.000000D+00 E= 1.892650D+00 Symmetry=eu + MO Center= 4.1D-13, 1.9D-13, 1.0D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.635059 5 Br s 260 0.635059 7 Br s + 116 0.595501 4 Br s 308 -0.595501 8 Br s + 197 0.499553 5 Br d 0 293 -0.499553 7 Br d 0 + 175 -0.478114 5 Br py 271 -0.478114 7 Br py + 149 -0.468435 4 Br d 0 341 0.468435 8 Br d 0 + + Vector 270 Occ=0.000000D+00 E= 1.942682D+00 Symmetry=a2u + MO Center= 5.3D-13, -1.1D-13, 2.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 12.207441 1 C s 36 -12.207441 2 C s + 11 -1.722447 1 C pz 42 -1.722447 2 C pz + 4 -1.697998 1 C s 35 1.697998 2 C s + 14 -1.493575 1 C pz 45 -1.493575 2 C pz + 68 -1.457316 3 Br s 116 -1.457316 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.977840D+00 Symmetry=eu + MO Center= 4.1D-14, -5.8D-14, 2.2D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.875330 3 Br s 212 -1.875330 6 Br s + 12 1.654610 1 C px 43 1.654610 2 C px + 13 -1.464788 1 C py 44 -1.464788 2 C py + 116 -1.036494 4 Br s 308 1.036494 8 Br s + 80 -1.005990 3 Br pz 224 -1.005990 6 Br pz + + Vector 272 Occ=0.000000D+00 E= 1.977840D+00 Symmetry=eu + MO Center= -2.8D-13, 2.9D-13, 4.4D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.681142 5 Br s 260 -1.681142 7 Br s + 13 1.654610 1 C py 44 1.654610 2 C py + 116 -1.567024 4 Br s 308 1.567024 8 Br s + 12 1.464788 1 C px 43 1.464788 2 C px + 24 0.913554 1 C d 2 55 -0.913554 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.991786D+00 Symmetry=eg + MO Center= -1.1D-13, 5.1D-13, 2.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.318023 1 C px 43 -1.318023 2 C px + 126 -0.692757 4 Br px 318 0.692757 8 Br px + 23 0.675694 1 C d 1 54 0.675694 2 C d 1 + 78 -0.636390 3 Br px 222 0.636390 6 Br px + 151 0.564114 4 Br d 2 343 0.564114 8 Br d 2 + + Vector 274 Occ=0.000000D+00 E= 1.991786D+00 Symmetry=eg + MO Center= 4.1D-14, -1.2D-12, -1.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.318023 1 C py 44 -1.318023 2 C py + 175 -0.749940 5 Br py 271 0.749940 7 Br py + 21 -0.675694 1 C d -1 52 -0.675694 2 C d -1 + 172 0.600277 5 Br py 268 -0.600277 7 Br py + 79 -0.522025 3 Br py 223 0.522025 6 Br py + + Vector 275 Occ=0.000000D+00 E= 1.993942D+00 Symmetry=a1g + MO Center= 3.7D-14, -3.2D-14, 1.7D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.632770 1 C s 35 3.632770 2 C s + 5 -2.399236 1 C s 36 -2.399236 2 C s + 3 -1.165277 1 C s 34 -1.165277 2 C s + 11 -0.539260 1 C pz 42 0.539260 2 C pz + 68 0.496153 3 Br s 116 0.496153 4 Br s + + Vector 276 Occ=0.000000D+00 E= 2.007710D+00 Symmetry=a2u + MO Center= 7.8D-13, 5.2D-13, -1.8D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 21.622804 1 C s 36 -21.622804 2 C s + 14 -8.023386 1 C pz 45 -8.023386 2 C pz + 4 -4.664806 1 C s 35 4.664806 2 C s + 68 -1.357642 3 Br s 116 -1.357642 4 Br s + 164 -1.357642 5 Br s 212 1.357642 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.196112D+00 Symmetry=eg + MO Center= -8.6D-13, -1.3D-12, -1.9D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.886878 1 C py 44 -4.886878 2 C py + 12 2.510277 1 C px 43 -2.510277 2 C px + 164 2.398400 5 Br s 260 2.398400 7 Br s + 116 -1.647844 4 Br s 308 -1.647844 8 Br s + 175 1.124586 5 Br py 271 -1.124586 7 Br py + + Vector 278 Occ=0.000000D+00 E= 2.196112D+00 Symmetry=eg + MO Center= -2.9D-12, -3.5D-13, 2.0D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.886878 1 C px 43 -4.886878 2 C px + 13 -2.510277 1 C py 44 2.510277 2 C py + 68 2.336100 3 Br s 212 2.336100 6 Br s + 116 -1.818051 4 Br s 308 -1.818051 8 Br s + 23 -1.061814 1 C d 1 54 -1.061814 2 C d 1 + + Vector 279 Occ=0.000000D+00 E= 2.205354D+00 Symmetry=eu + MO Center= 2.3D-12, 1.7D-12, 5.8D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.958478 1 C py 44 2.958478 2 C py + 12 2.434884 1 C px 43 2.434884 2 C px + 164 2.326967 5 Br s 260 -2.326967 7 Br s + 116 -2.079959 4 Br s 308 2.079959 8 Br s + 176 -1.030203 5 Br pz 272 -1.030203 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.205354D+00 Symmetry=eu + MO Center= 1.3D-12, 3.5D-13, 1.6D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.958478 1 C px 43 2.958478 2 C px + 68 2.544340 3 Br s 212 -2.544340 6 Br s + 13 -2.434884 1 C py 44 -2.434884 2 C py + 116 -1.486085 4 Br s 308 1.486085 8 Br s + 80 -1.126439 3 Br pz 224 -1.126439 6 Br pz + + Vector 281 Occ=0.000000D+00 E= 2.268962D+00 Symmetry=a2u + MO Center= 3.3D-14, -1.5D-13, 1.2D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.114432 1 C s 35 -7.114432 2 C s + 3 -2.449855 1 C s 34 2.449855 2 C s + 68 -1.616438 3 Br s 116 -1.616438 4 Br s + 164 -1.616438 5 Br s 212 1.616438 6 Br s + 260 1.616438 7 Br s 308 1.616438 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.278864D+00 Symmetry=a1g + MO Center= 8.5D-13, 3.0D-14, -8.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.836010 1 C s 35 4.836010 2 C s + 5 -3.628378 1 C s 36 -3.628378 2 C s + 14 3.294483 1 C pz 45 -3.294483 2 C pz + 3 -1.206378 1 C s 34 -1.206378 2 C s + 80 -1.174445 3 Br pz 128 -1.174445 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507335D+00 Symmetry=a1g + MO Center= -4.4D-13, 2.6D-13, 9.6D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.470059 1 C s 36 2.470059 2 C s + 4 2.296546 1 C s 35 2.296546 2 C s + 68 -2.111921 3 Br s 116 -2.111921 4 Br s + 164 -2.111921 5 Br s 212 -2.111921 6 Br s + 260 -2.111921 7 Br s 308 -2.111921 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.577211D+00 Symmetry=eg + MO Center= 4.8D-13, -5.5D-13, -9.7D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.035551 3 Br s 212 2.035551 6 Br s + 9 1.603813 1 C px 40 -1.603813 2 C px + 10 -1.591498 1 C py 41 1.591498 2 C py + 78 1.044243 3 Br px 79 -1.046143 3 Br py + 222 -1.044243 6 Br px 223 1.046143 6 Br py + + Vector 285 Occ=0.000000D+00 E= 2.577211D+00 Symmetry=eg + MO Center= -9.1D-14, 3.8D-13, -4.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.758916 4 Br s 164 -1.766762 5 Br s + 260 -1.766762 7 Br s 308 1.758916 8 Br s + 10 -1.603813 1 C py 41 1.603813 2 C py + 9 -1.591498 1 C px 40 1.591498 2 C px + 126 -1.279136 4 Br px 175 -1.284037 5 Br py + + Vector 286 Occ=0.000000D+00 E= 2.583811D+00 Symmetry=eu + MO Center= 2.9D-13, -2.2D-13, 4.6D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.865207 5 Br s 260 2.865207 7 Br s + 116 2.703256 4 Br s 308 -2.703256 8 Br s + 175 -1.850118 5 Br py 271 -1.850118 7 Br py + 126 -1.756949 4 Br px 318 -1.756949 8 Br px + 13 -1.571973 1 C py 44 -1.571973 2 C py + + Vector 287 Occ=0.000000D+00 E= 2.583811D+00 Symmetry=eu + MO Center= -1.4D-13, 8.5D-14, 9.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.214954 3 Br s 212 -3.214954 6 Br s + 116 -1.747730 4 Br s 308 1.747730 8 Br s + 12 1.571973 1 C px 43 1.571973 2 C px + 79 -1.495768 3 Br py 223 -1.495768 6 Br py + 78 1.467997 3 Br px 164 -1.467224 5 Br s + + Vector 288 Occ=0.000000D+00 E= 2.667003D+00 Symmetry=a2u + MO Center= 9.7D-14, -4.4D-14, -8.2D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.595541 1 C s 35 -11.595541 2 C s + 11 -8.502069 1 C pz 42 -8.502069 2 C pz + 5 -5.960262 1 C s 36 5.960262 2 C s + 22 3.427080 1 C d 0 53 -3.427080 2 C d 0 + 3 -2.423570 1 C s 34 2.423570 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.696760D+00 Symmetry=a1g + MO Center= -4.8D-15, -1.1D-14, 7.9D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.912680 1 C pz 45 -1.912680 2 C pz + 4 1.851077 1 C s 35 1.851077 2 C s + 5 -1.554304 1 C s 36 -1.554304 2 C s + 17 0.577189 1 C d 0 48 0.577189 2 C d 0 + 11 -0.551597 1 C pz 42 0.551597 2 C pz + + Vector 290 Occ=0.000000D+00 E= 2.945405D+00 Symmetry=eu + MO Center= -1.0D-13, 9.4D-14, -2.5D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.345163 5 Br s 260 2.345163 7 Br s + 116 2.212540 4 Br s 308 -2.212540 8 Br s + 175 -1.467986 5 Br py 271 -1.467986 7 Br py + 126 -1.387719 4 Br px 318 -1.387719 8 Br px + 10 -1.319446 1 C py 41 -1.319446 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.945405D+00 Symmetry=eu + MO Center= 8.1D-14, -2.1D-15, 1.3D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.631391 3 Br s 212 -2.631391 6 Br s + 116 -1.430550 4 Br s 308 1.430550 8 Br s + 9 1.319446 1 C px 40 1.319446 2 C px + 79 -1.200036 3 Br py 164 -1.200840 5 Br s + 223 -1.200036 6 Br py 260 1.200840 7 Br s + + Vector 292 Occ=0.000000D+00 E= 2.956721D+00 Symmetry=a1u + MO Center= 4.0D-14, 6.8D-15, -1.4D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.529705 1 C f -3 31 0.529705 1 C f 3 + 56 0.529705 2 C f -3 62 0.529705 2 C f 3 + 103 0.208835 3 Br d 2 247 -0.208835 6 Br d 2 + 147 0.180857 4 Br d -2 195 -0.180857 5 Br d -2 + 291 0.180857 7 Br d -2 339 -0.180857 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.042312D+00 Symmetry=eg + MO Center= 1.2D-14, 6.0D-14, 1.0D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.646763 1 C px 40 -1.646763 2 C px + 116 -1.228284 4 Br s 308 -1.228284 8 Br s + 68 1.132549 3 Br s 212 1.132549 6 Br s + 126 0.949586 4 Br px 318 -0.949586 8 Br px + 79 -0.700257 3 Br py 223 0.700257 6 Br py + + Vector 294 Occ=0.000000D+00 E= 3.042312D+00 Symmetry=eg + MO Center= -6.8D-15, -6.0D-14, 1.4D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.646763 1 C py 41 -1.646763 2 C py + 164 1.363028 5 Br s 260 1.363028 7 Br s + 175 1.067281 5 Br py 271 -1.067281 7 Br py + 68 -0.764423 3 Br s 212 -0.764423 6 Br s + 163 -0.624129 5 Br s 259 -0.624129 7 Br s + + Vector 295 Occ=0.000000D+00 E= 3.131748D+00 Symmetry=a2g + MO Center= 2.5D-15, 4.5D-15, 1.4D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547151 1 C f -3 31 0.547151 1 C f 3 + 56 -0.547151 2 C f -3 62 -0.547151 2 C f 3 + 103 0.237756 3 Br d 2 247 0.237756 6 Br d 2 + 147 0.205902 4 Br d -2 195 -0.205902 5 Br d -2 + 291 -0.205902 7 Br d -2 339 0.205902 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.165648D+00 Symmetry=a2u + MO Center= 1.5D-14, -3.3D-14, -4.8D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.862068 1 C s 35 -4.862068 2 C s + 5 3.871849 1 C s 36 -3.871849 2 C s + 11 -3.450392 1 C pz 42 -3.450392 2 C pz + 22 2.361189 1 C d 0 53 -2.361189 2 C d 0 + 14 -1.375938 1 C pz 45 -1.375938 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.294994D+00 Symmetry=eu + MO Center= 9.5D-15, -2.9D-15, -5.8D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760809 1 C py 44 0.760809 2 C py + 12 0.687823 1 C px 43 0.687823 2 C px + 30 -0.554260 1 C f 2 61 -0.554260 2 C f 2 + 16 -0.444332 1 C d -1 47 0.444332 2 C d -1 + 18 0.401706 1 C d 1 49 -0.401706 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.294994D+00 Symmetry=eu + MO Center= 8.6D-16, 2.7D-14, -6.6D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.760809 1 C px 43 0.760809 2 C px + 13 -0.687823 1 C py 44 -0.687823 2 C py + 26 -0.554260 1 C f -2 57 -0.554260 2 C f -2 + 18 0.444332 1 C d 1 49 -0.444332 2 C d 1 + 68 0.437319 3 Br s 212 -0.437319 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.400260D+00 Symmetry=eg + MO Center= -9.0D-15, -5.4D-14, -2.9D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.438876 1 C d 1 54 1.438876 2 C d 1 + 12 -1.235746 1 C px 43 1.235746 2 C px + 9 0.845992 1 C px 40 -0.845992 2 C px + 21 0.758787 1 C d -1 52 0.758787 2 C d -1 + 18 -0.683709 1 C d 1 49 -0.683709 2 C d 1 + + Vector 300 Occ=0.000000D+00 E= 3.400260D+00 Symmetry=eg + MO Center= -1.3D-14, 6.0D-14, -3.0D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.438876 1 C d -1 52 1.438876 2 C d -1 + 13 1.235746 1 C py 44 -1.235746 2 C py + 10 -0.845992 1 C py 41 0.845992 2 C py + 23 -0.758787 1 C d 1 54 -0.758787 2 C d 1 + 16 -0.683709 1 C d -1 47 -0.683709 2 C d -1 + + Vector 301 Occ=0.000000D+00 E= 3.406750D+00 Symmetry=eu + MO Center= -6.1D-14, 2.7D-14, 2.9D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.007674 1 C d -2 51 -1.007674 2 C d -2 + 15 -0.705586 1 C d -2 46 0.705586 2 C d -2 + 26 -0.415435 1 C f -2 57 -0.415435 2 C f -2 + 23 0.357729 1 C d 1 54 -0.357729 2 C d 1 + 12 0.341022 1 C px 43 0.341022 2 C px + + Vector 302 Occ=0.000000D+00 E= 3.406750D+00 Symmetry=eu + MO Center= 3.0D-14, -5.9D-14, 3.3D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.007674 1 C d 2 55 -1.007674 2 C d 2 + 19 -0.705586 1 C d 2 50 0.705586 2 C d 2 + 30 -0.415435 1 C f 2 61 -0.415435 2 C f 2 + 21 -0.357729 1 C d -1 52 0.357729 2 C d -1 + 13 0.341022 1 C py 44 0.341022 2 C py + + Vector 303 Occ=0.000000D+00 E= 3.458607D+00 Symmetry=eg + MO Center= -2.3D-12, -7.1D-14, -8.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -2.174375 4 Br s 308 -2.174375 8 Br s + 9 1.987536 1 C px 40 -1.987536 2 C px + 126 1.547766 4 Br px 318 -1.547766 8 Br px + 68 1.495648 3 Br s 212 1.495648 6 Br s + 24 1.044771 1 C d 2 55 1.044771 2 C d 2 + + Vector 304 Occ=0.000000D+00 E= 3.458607D+00 Symmetry=eg + MO Center= -3.5D-14, 7.6D-13, -1.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.118888 5 Br s 260 2.118888 7 Br s + 10 1.987536 1 C py 41 -1.987536 2 C py + 68 -1.647239 3 Br s 212 -1.647239 6 Br s + 175 1.509788 5 Br py 271 -1.509788 7 Br py + 20 -1.044771 1 C d -2 51 -1.044771 2 C d -2 + + Vector 305 Occ=0.000000D+00 E= 3.466265D+00 Symmetry=a2u + MO Center= 2.5D-12, -7.1D-13, 4.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.055896 1 C pz 42 4.055896 2 C pz + 5 3.791491 1 C s 36 -3.791491 2 C s + 22 -1.939349 1 C d 0 53 1.939349 2 C d 0 + 68 -1.789774 3 Br s 116 -1.789774 4 Br s + 164 -1.789774 5 Br s 212 1.789774 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.593393D+00 Symmetry=a1g + MO Center= 1.0D-14, -4.9D-14, 5.8D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.140184 1 C s 35 2.140184 2 C s + 5 1.653097 1 C s 36 1.653097 2 C s + 68 -1.462651 3 Br s 116 -1.462651 4 Br s + 164 -1.462651 5 Br s 212 -1.462651 6 Br s + 260 -1.462651 7 Br s 308 -1.462651 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.735528D+00 Symmetry=eu + MO Center= 2.7D-14, -5.8D-14, 1.9D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.009982 3 Br s 212 -2.009982 6 Br s + 20 1.478002 1 C d -2 51 -1.478002 2 C d -2 + 116 -1.092706 4 Br s 308 1.092706 8 Br s + 9 1.047353 1 C px 40 1.047353 2 C px + 10 -0.946863 1 C py 41 -0.946863 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.735528D+00 Symmetry=eu + MO Center= 1.3D-14, 1.4D-14, 8.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.791338 5 Br s 260 1.791338 7 Br s + 116 1.690053 4 Br s 308 -1.690053 8 Br s + 24 -1.478002 1 C d 2 55 1.478002 2 C d 2 + 175 -1.114142 5 Br py 271 -1.114142 7 Br py + 10 -1.047353 1 C py 41 -1.047353 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.861681D+00 Symmetry=a1g + MO Center= -5.7D-14, 3.4D-14, -5.3D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.068265 1 C d 0 53 1.068265 2 C d 0 + 3 -0.702168 1 C s 34 -0.702168 2 C s + 17 -0.654526 1 C d 0 48 -0.654526 2 C d 0 + 28 -0.544516 1 C f 0 59 0.544516 2 C f 0 + 8 0.519103 1 C pz 39 -0.519103 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.915343D+00 Symmetry=eg + MO Center= 1.1D-14, 3.2D-15, 5.1D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.645751 1 C px 43 -1.645751 2 C px + 23 -1.598436 1 C d 1 54 -1.598436 2 C d 1 + 116 -1.192283 4 Br s 308 -1.192283 8 Br s + 29 0.987443 1 C f 1 60 -0.987443 2 C f 1 + 9 -0.718909 1 C px 40 0.718909 2 C px + + Vector 311 Occ=0.000000D+00 E= 3.915343D+00 Symmetry=eg + MO Center= 1.6D-14, 9.0D-14, -6.0D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.645751 1 C py 44 -1.645751 2 C py + 21 1.598436 1 C d -1 52 1.598436 2 C d -1 + 164 1.037942 5 Br s 260 1.037942 7 Br s + 68 -1.027153 3 Br s 212 -1.027153 6 Br s + 27 -0.987443 1 C f -1 58 0.987443 2 C f -1 + + Vector 312 Occ=0.000000D+00 E= 3.993975D+00 Symmetry=eg + MO Center= -2.6D-12, -1.1D-13, -1.2D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 1.104800 4 Br d -1 330 1.104800 8 Br d -1 + 143 -1.075713 4 Br d -1 335 -1.075713 8 Br d -1 + 92 -0.803025 3 Br d 1 236 -0.803025 6 Br d 1 + 97 0.781672 3 Br d 1 241 0.781672 6 Br d 1 + 90 0.561329 3 Br d -1 234 0.561329 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.993975D+00 Symmetry=eg + MO Center= -6.4D-13, -2.3D-13, -6.9D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.178610 5 Br d 1 284 1.178610 7 Br d 1 + 193 -1.147557 5 Br d 1 289 -1.147557 7 Br d 1 + 90 -0.707753 3 Br d -1 234 -0.707753 6 Br d -1 + 95 0.688873 3 Br d -1 239 0.688873 6 Br d -1 + 138 0.489251 4 Br d -1 330 0.489251 8 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.030678D+00 Symmetry=a1u + MO Center= 1.1D-12, 4.6D-13, -1.7D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.952218 4 Br d -1 188 -0.952218 5 Br d 1 + 284 0.952218 7 Br d 1 330 -0.952218 8 Br d -1 + 143 -0.945966 4 Br d -1 193 0.945966 5 Br d 1 + 289 -0.945966 7 Br d 1 335 0.945966 8 Br d -1 + 90 -0.697072 3 Br d -1 92 0.697072 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038904D+00 Symmetry=eu + MO Center= -6.5D-12, -1.8D-12, -5.9D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.919588 4 Br d 0 336 0.919588 8 Br d 0 + 139 0.903628 4 Br d 0 331 -0.903628 8 Br d 0 + 192 0.829831 5 Br d 0 288 -0.829831 7 Br d 0 + 187 -0.815429 5 Br d 0 283 0.815429 7 Br d 0 + 141 0.717739 4 Br d 2 146 -0.720137 4 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038904D+00 Symmetry=eu + MO Center= -1.9D-12, 1.2D-12, -1.9D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.010027 3 Br d 0 240 1.010027 6 Br d 0 + 91 0.992498 3 Br d 0 235 -0.992498 6 Br d 0 + 89 -0.897331 3 Br d -2 94 0.896619 3 Br d -2 + 233 0.897331 6 Br d -2 238 -0.896619 6 Br d -2 + 192 0.582745 5 Br d 0 288 -0.582745 7 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.057127D+00 Symmetry=a1g + MO Center= 5.4D-12, 1.7D-13, -9.7D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.836553 3 Br d 0 139 -0.836553 4 Br d 0 + 187 -0.836553 5 Br d 0 235 -0.836553 6 Br d 0 + 283 -0.836553 7 Br d 0 331 -0.836553 8 Br d 0 + 96 0.823748 3 Br d 0 144 0.823748 4 Br d 0 + 192 0.823748 5 Br d 0 240 0.823748 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.059633D+00 Symmetry=eg + MO Center= 1.5D-12, -4.9D-12, 5.1D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.712059 5 Br d 2 285 0.712059 7 Br d 2 + 194 -0.695846 5 Br d 2 290 -0.695846 7 Br d 2 + 141 0.600168 4 Br d 2 333 0.600168 8 Br d 2 + 192 0.590741 5 Br d 0 288 0.590741 7 Br d 0 + 146 -0.585581 4 Br d 2 338 -0.585581 8 Br d 2 + + Vector 319 Occ=0.000000D+00 E= 4.059633D+00 Symmetry=eg + MO Center= -2.4D-12, 4.7D-12, 2.7D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.895481 3 Br d -2 233 0.895481 6 Br d -2 + 94 -0.876603 3 Br d -2 238 -0.876603 6 Br d -2 + 96 0.632827 3 Br d 0 240 0.632827 6 Br d 0 + 91 -0.583729 3 Br d 0 235 -0.583729 6 Br d 0 + 12 0.565346 1 C px 43 -0.565346 2 C px + + Vector 320 Occ=0.000000D+00 E= 4.070992D+00 Symmetry=a2u + MO Center= 4.6D-12, 2.7D-13, 9.7D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.359728 1 C s 36 -9.359728 2 C s + 14 -3.566751 1 C pz 45 -3.566751 2 C pz + 96 -0.829773 3 Br d 0 144 -0.829773 4 Br d 0 + 192 -0.829773 5 Br d 0 240 0.829773 6 Br d 0 + 288 0.829773 7 Br d 0 336 0.829773 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077424D+00 Symmetry=a2g + MO Center= -5.7D-12, -7.3D-13, 1.5D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.867598 4 Br d -1 193 0.867598 5 Br d 1 + 289 0.867598 7 Br d 1 335 -0.867598 8 Br d -1 + 138 0.830740 4 Br d -1 188 -0.830740 5 Br d 1 + 284 -0.830740 7 Br d 1 330 0.830740 8 Br d -1 + 98 0.695300 3 Br d 2 242 0.695300 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.092976D+00 Symmetry=eu + MO Center= 2.9D-12, -1.9D-12, 4.9D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.024383 3 Br d 1 241 -1.024383 6 Br d 1 + 95 -1.011531 3 Br d -1 239 1.011531 6 Br d -1 + 92 -0.983479 3 Br d 1 236 0.983479 6 Br d 1 + 90 0.968188 3 Br d -1 234 -0.968188 6 Br d -1 + 143 -0.716215 4 Br d -1 335 0.716215 8 Br d -1 + + Vector 323 Occ=0.000000D+00 E= 4.092976D+00 Symmetry=eu + MO Center= 3.8D-12, 2.8D-12, 1.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.260537 5 Br d 1 289 1.260537 7 Br d 1 + 188 1.213326 5 Br d 1 284 -1.213326 7 Br d 1 + 143 -1.194884 4 Br d -1 335 1.194884 8 Br d -1 + 138 1.151331 4 Br d -1 330 -1.151331 8 Br d -1 + 198 0.481113 5 Br d 1 294 -0.481113 7 Br d 1 + + Vector 324 Occ=0.000000D+00 E= 4.173440D+00 Symmetry=a1u + MO Center= -1.8D-12, -1.5D-13, -1.2D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.140816 3 Br d 2 242 1.140816 6 Br d 2 + 93 1.041992 3 Br d 2 237 -1.041992 6 Br d 2 + 142 -0.987976 4 Br d -2 190 0.987976 5 Br d -2 + 286 -0.987976 7 Br d -2 334 0.987976 8 Br d -2 + 137 0.902391 4 Br d -2 185 -0.902391 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.216806D+00 Symmetry=eg + MO Center= -9.0D-13, 1.5D-13, -6.7D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 1.019795 5 Br d -2 286 1.019795 7 Br d -2 + 185 -0.925643 5 Br d -2 281 -0.925643 7 Br d -2 + 144 0.854563 4 Br d 0 336 0.854563 8 Br d 0 + 98 0.833988 3 Br d 2 242 0.833988 6 Br d 2 + 12 0.765660 1 C px 43 -0.765660 2 C px + + Vector 326 Occ=0.000000D+00 E= 4.216806D+00 Symmetry=eg + MO Center= 8.9D-13, -1.1D-13, -9.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 1.015688 4 Br d -2 334 1.015688 8 Br d -2 + 137 -0.921426 4 Br d -2 329 -0.921426 8 Br d -2 + 192 0.859499 5 Br d 0 288 0.859499 7 Br d 0 + 98 -0.852108 3 Br d 2 242 -0.852108 6 Br d 2 + 93 0.778096 3 Br d 2 237 0.778096 6 Br d 2 + + Vector 327 Occ=0.000000D+00 E= 4.231038D+00 Symmetry=eu + MO Center= -2.1D-12, 8.8D-14, 8.0D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.075832 3 Br d 2 242 1.075832 6 Br d 2 + 93 0.981176 3 Br d 2 237 -0.981176 6 Br d 2 + 191 -0.832958 5 Br d -1 287 0.832958 7 Br d -1 + 186 0.810920 5 Br d -1 282 -0.810920 7 Br d -1 + 13 -0.795735 1 C py 44 -0.795735 2 C py + + Vector 328 Occ=0.000000D+00 E= 4.231038D+00 Symmetry=eu + MO Center= -1.8D-12, 1.1D-13, 8.6D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.795735 1 C px 43 0.795735 2 C px + 190 0.782178 5 Br d -2 286 -0.782178 7 Br d -2 + 96 -0.749361 3 Br d 0 240 0.749361 6 Br d 0 + 142 0.726027 4 Br d -2 185 -0.726511 5 Br d -2 + 281 0.726511 7 Br d -2 334 -0.726027 8 Br d -2 + + Vector 329 Occ=0.000000D+00 E= 4.254860D+00 Symmetry=a2g + MO Center= 8.4D-13, -3.0D-13, 1.4D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.011703 3 Br d 2 242 1.011703 6 Br d 2 + 93 -0.891934 3 Br d 2 237 -0.891934 6 Br d 2 + 142 0.876160 4 Br d -2 190 -0.876160 5 Br d -2 + 286 -0.876160 7 Br d -2 334 0.876160 8 Br d -2 + 137 -0.772438 4 Br d -2 185 0.772438 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.274369D+00 Symmetry=a1g + MO Center= 7.5D-13, 8.1D-14, -5.6D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730516 1 C pz 45 -1.730516 2 C pz + 145 0.859012 4 Br d 1 191 0.859012 5 Br d -1 + 287 0.859012 7 Br d -1 337 0.859012 8 Br d 1 + 140 -0.751137 4 Br d 1 186 -0.751137 5 Br d -1 + 282 -0.751137 7 Br d -1 332 -0.751137 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.291764D+00 Symmetry=a2u + MO Center= -1.2D-12, 3.0D-13, 5.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.419470 1 C pz 45 3.419470 2 C pz + 5 -2.987345 1 C s 36 2.987345 2 C s + 145 1.134698 4 Br d 1 191 1.134698 5 Br d -1 + 287 -1.134698 7 Br d -1 337 -1.134698 8 Br d 1 + 140 -0.992973 4 Br d 1 186 -0.992973 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.315408D+00 Symmetry=eg + MO Center= 2.6D-12, -6.5D-13, -6.4D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.534008 1 C px 43 -1.534008 2 C px + 190 0.967424 5 Br d -2 286 0.967424 7 Br d -2 + 23 0.938793 1 C d 1 54 0.938793 2 C d 1 + 144 -0.900497 4 Br d 0 185 -0.898641 5 Br d -2 + 281 -0.898641 7 Br d -2 336 -0.900497 8 Br d 0 + + Vector 333 Occ=0.000000D+00 E= 4.315408D+00 Symmetry=eg + MO Center= 1.0D-12, 4.0D-13, -6.2D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.534008 1 C py 44 -1.534008 2 C py + 192 1.027328 5 Br d 0 288 1.027328 7 Br d 0 + 98 0.958223 3 Br d 2 242 0.958223 6 Br d 2 + 21 -0.938793 1 C d -1 52 -0.938793 2 C d -1 + 187 -0.909971 5 Br d 0 283 -0.909971 7 Br d 0 + + Vector 334 Occ=0.000000D+00 E= 4.332365D+00 Symmetry=eu + MO Center= 1.3D-12, 2.4D-13, 6.7D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.924528 5 Br d -2 286 -0.924528 7 Br d -2 + 142 0.894618 4 Br d -2 334 -0.894618 8 Br d -2 + 96 0.869922 3 Br d 0 240 -0.869922 6 Br d 0 + 185 -0.849931 5 Br d -2 281 0.849931 7 Br d -2 + 91 -0.821994 3 Br d 0 137 -0.824888 4 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.332365D+00 Symmetry=eu + MO Center= 8.9D-13, -2.0D-13, 6.0D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.081156 3 Br d 2 242 -1.081156 6 Br d 2 + 93 -0.981072 3 Br d 2 237 0.981072 6 Br d 2 + 192 0.775263 5 Br d 0 288 -0.775263 7 Br d 0 + 144 -0.731487 4 Br d 0 187 -0.732550 5 Br d 0 + 283 0.732550 7 Br d 0 336 0.731487 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.554239D+00 Symmetry=a2u + MO Center= -1.2D-13, 8.8D-13, -9.6D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.862100 1 C s 35 -5.862100 2 C s + 3 -2.111813 1 C s 34 2.111813 2 C s + 5 -1.597060 1 C s 36 1.597060 2 C s + 68 -1.062306 3 Br s 116 -1.062306 4 Br s + 164 -1.062306 5 Br s 212 1.062306 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.632745D+00 Symmetry=eg + MO Center= -2.2D-12, -1.6D-12, -3.4D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.453242 3 Br s 212 2.453242 6 Br s + 116 -2.161004 4 Br s 308 -2.161004 8 Br s + 12 2.056659 1 C px 43 -2.056659 2 C px + 9 1.771860 1 C px 40 -1.771860 2 C px + 94 -1.478168 3 Br d -2 126 1.483521 4 Br px + + Vector 338 Occ=0.000000D+00 E= 4.632745D+00 Symmetry=eg + MO Center= 2.8D-12, 5.0D-12, -1.2D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.664037 5 Br s 260 2.664037 7 Br s + 13 2.056659 1 C py 44 -2.056659 2 C py + 175 1.857993 5 Br py 271 -1.857993 7 Br py + 10 1.771860 1 C py 41 -1.771860 2 C py + 116 -1.585104 4 Br s 308 -1.585104 8 Br s + + Vector 339 Occ=0.000000D+00 E= 4.655673D+00 Symmetry=eu + MO Center= -7.6D-12, 1.5D-12, 5.5D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.000622 3 Br s 212 -4.000622 6 Br s + 164 -2.126917 5 Br s 260 2.126917 7 Br s + 13 -2.022707 1 C py 44 -2.022707 2 C py + 12 1.880089 1 C px 43 1.880089 2 C px + 116 -1.873705 4 Br s 308 1.873705 8 Br s + + Vector 340 Occ=0.000000D+00 E= 4.655673D+00 Symmetry=eu + MO Center= 4.2D-12, -2.7D-12, 9.4D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.537736 4 Br s 308 -3.537736 8 Br s + 164 -3.391544 5 Br s 260 3.391544 7 Br s + 126 -2.125536 4 Br px 318 -2.125536 8 Br px + 175 -2.042190 5 Br py 271 -2.042190 7 Br py + 12 -2.022707 1 C px 43 -2.022707 2 C px + + Vector 341 Occ=0.000000D+00 E= 4.699946D+00 Symmetry=a2u + MO Center= 5.7D-13, -1.1D-14, 3.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.522371 1 C s 35 -14.522371 2 C s + 11 -10.821428 1 C pz 42 -10.821428 2 C pz + 22 4.432609 1 C d 0 53 -4.432609 2 C d 0 + 3 -3.005350 1 C s 34 3.005350 2 C s + 5 -2.540334 1 C s 36 2.540334 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.712681D+00 Symmetry=a1g + MO Center= 2.6D-12, -2.8D-12, 1.1D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.801913 1 C s 35 2.801913 2 C s + 5 2.731091 1 C s 36 2.731091 2 C s + 68 -2.275696 3 Br s 116 -2.275696 4 Br s + 164 -2.275696 5 Br s 212 -2.275696 6 Br s + 260 -2.275696 7 Br s 308 -2.275696 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.580217D+00 Symmetry=eg + MO Center= -9.2D-15, -3.4D-15, -1.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.813076 4 Br s 306 2.813076 8 Br s + 113 -1.901958 4 Br s 305 -1.901958 8 Br s + 115 -1.865676 4 Br s 307 -1.865676 8 Br s + 116 1.605844 4 Br s 308 1.605844 8 Br s + 162 -1.420002 5 Br s 258 -1.420002 7 Br s + + Vector 344 Occ=0.000000D+00 E= 7.580217D+00 Symmetry=eg + MO Center= 4.9D-13, -4.6D-12, 1.2D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.443969 3 Br s 210 2.443969 6 Br s + 162 -2.428421 5 Br s 258 -2.428421 7 Br s + 65 -1.652400 3 Br s 209 -1.652400 6 Br s + 161 1.641888 5 Br s 257 1.641888 7 Br s + 67 -1.620879 3 Br s 211 -1.620879 6 Br s + + Vector 345 Occ=0.000000D+00 E= 7.607539D+00 Symmetry=a2u + MO Center= -1.1D-12, 3.9D-12, 9.4D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.953610 1 C s 36 -3.953610 2 C s + 66 -1.991222 3 Br s 114 -1.991222 4 Br s + 162 -1.991222 5 Br s 210 1.991222 6 Br s + 258 1.991222 7 Br s 306 1.991222 8 Br s + 4 -1.841123 1 C s 35 1.841123 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.665724D+00 Symmetry=a1g + MO Center= -2.6D-15, -3.8D-15, -1.1D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.672680 1 C s 36 2.672680 2 C s + 66 -2.028433 3 Br s 114 -2.028433 4 Br s + 162 -2.028433 5 Br s 210 -2.028433 6 Br s + 258 -2.028433 7 Br s 306 -2.028433 8 Br s + 68 -1.489744 3 Br s 116 -1.489744 4 Br s + + Vector 347 Occ=0.000000D+00 E= 7.702019D+00 Symmetry=eu + MO Center= 2.5D-13, 7.8D-13, -7.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548150 5 Br s 258 2.548150 7 Br s + 114 2.404023 4 Br s 306 -2.404023 8 Br s + 163 1.760584 5 Br s 259 -1.760584 7 Br s + 161 1.704055 5 Br s 257 -1.704055 7 Br s + 115 -1.661003 4 Br s 307 1.661003 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.702019D+00 Symmetry=eu + MO Center= 3.2D-13, -1.0D-13, -4.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859139 3 Br s 210 -2.859139 6 Br s + 67 -1.975455 3 Br s 211 1.975455 6 Br s + 65 -1.912026 3 Br s 209 1.912026 6 Br s + 68 1.678187 3 Br s 212 -1.678187 6 Br s + 114 -1.554387 4 Br s 306 1.554387 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203388D+01 Symmetry=a1g + MO Center= 8.8D-16, 5.8D-16, -4.9D-13, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.295333 1 C s 35 2.295333 2 C s + 3 -1.581914 1 C s 34 -1.581914 2 C s + 2 1.248808 1 C s 33 1.248808 2 C s + 1 -0.984763 1 C s 32 -0.984763 2 C s + 5 -0.576145 1 C s 36 -0.576145 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.213413D+01 Symmetry=a2u + MO Center= 4.0D-16, 2.7D-16, 4.9D-13, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.348813 1 C s 36 -3.348813 2 C s + 4 -2.956313 1 C s 35 2.956313 2 C s + 3 1.687287 1 C s 34 -1.687287 2 C s + 2 -1.252785 1 C s 33 1.252785 2 C s + 14 -1.043241 1 C pz 45 -1.043241 2 C pz + + + center of mass + -------------- + x = 0.00000000 y = -0.00000000 z = -0.00000000 + + moments of inertia (a.u.) + ------------------ + 6451.727269514606 0.000000000000 -0.000000000000 + 0.000000000000 6451.727269514606 0.000000000000 + -0.000000000000 0.000000000000 5679.162481965770 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 + + 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 -86.446470 -665.030643 -665.030643 1243.614816 + 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 -86.446470 -665.030643 -665.030643 1243.614816 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -89.111264 -837.119140 -837.119140 1585.127016 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 222 + Alpha electrons : 111 + Beta electrons : 111 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + Br 1.15 140 13.0 974 + Grid pruning is: on + Number of quadrature shells: 210 + 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-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + + NWChem DFT Gradient Module + -------------------------- + + + vdw 4 DOI 10.1002/jcc.21759 + + + + charge = 0.00 + wavefunction = closed shell + + Rotation of axis + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -0.000000 0.000000 1.457223 -0.000000 0.000000 -0.004390 + 2 C 0.000000 -0.000000 -1.457223 0.000000 -0.000000 0.004390 + 3 Br -2.433511 2.433511 2.725230 -0.000817 0.000817 -0.000337 + 4 Br 3.324238 0.890727 2.725230 0.001116 0.000299 -0.000337 + 5 Br -0.890727 -3.324238 2.725230 -0.000299 -0.001116 -0.000337 + 6 Br 2.433511 -2.433511 -2.725230 0.000817 -0.000817 0.000337 + 7 Br 0.890727 3.324238 -2.725230 0.000299 0.001116 0.000337 + 8 Br -3.324238 -0.890727 -2.725230 -0.001116 -0.000299 0.000337 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.02 | 94.47 | + ---------------------------------------- + | WALL | 0.02 | 94.47 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -15528.03115039 -1.1D-03 0.00540 0.00120 0.02422 0.03277 1106.4 + + + + + 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 1.54226 -0.00540 + 2 Stretch 1 3 1.94085 0.00097 + 3 Stretch 1 4 1.94085 0.00097 + 4 Stretch 1 5 1.94085 0.00097 + 5 Stretch 2 6 1.94085 0.00097 + 6 Stretch 2 7 1.94085 0.00097 + 7 Stretch 2 8 1.94085 0.00097 + 8 Bend 1 2 6 110.22610 -0.00068 + 9 Bend 1 2 7 110.22610 -0.00068 + 10 Bend 1 2 8 110.22610 -0.00068 + 11 Bend 2 1 3 110.22610 -0.00068 + 12 Bend 2 1 4 110.22610 -0.00068 + 13 Bend 2 1 5 110.22610 -0.00068 + 14 Bend 3 1 4 108.70591 0.00069 + 15 Bend 3 1 5 108.70591 0.00069 + 16 Bend 4 1 5 108.70591 0.00069 + 17 Bend 6 2 7 108.70591 0.00069 + 18 Bend 6 2 8 108.70591 0.00069 + 19 Bend 7 2 8 108.70591 0.00069 + 20 Torsion 3 1 2 6 180.00000 -0.00000 + 21 Torsion 3 1 2 7 60.00000 -0.00000 + 22 Torsion 3 1 2 8 -60.00000 -0.00000 + 23 Torsion 4 1 2 6 60.00000 -0.00000 + 24 Torsion 4 1 2 7 -60.00000 -0.00000 + 25 Torsion 4 1 2 8 180.00000 -0.00000 + 26 Torsion 5 1 2 6 -60.00000 0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 + 28 Torsion 5 1 2 8 60.00000 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 + ----------------- + + + vdw 4 DOI 10.1002/jcc.21759 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + + 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 -0.00000000 0.00000000 0.77463738 + 2 C 6.0000 0.00000000 -0.00000000 -0.77463738 + 3 Br 35.0000 -1.28402500 1.28402500 1.45302446 + 4 Br 35.0000 1.75401077 0.46998577 1.45302446 + 5 Br 35.0000 -0.46998577 -1.75401077 1.45302446 + 6 Br 35.0000 1.28402500 -1.28402500 -1.45302446 + 7 Br 35.0000 0.46998577 1.75401077 -1.45302446 + 8 Br 35.0000 -1.75401077 -0.46998577 -1.45302446 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3378.0178958855 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.54927 + 2 Stretch 1 3 1.93847 + 3 Stretch 1 4 1.93847 + 4 Stretch 1 5 1.93847 + 5 Stretch 2 6 1.93847 + 6 Stretch 2 7 1.93847 + 7 Stretch 2 8 1.93847 + 8 Bend 1 2 6 110.48492 + 9 Bend 1 2 7 110.48492 + 10 Bend 1 2 8 110.48492 + 11 Bend 2 1 3 110.48492 + 12 Bend 2 1 4 110.48492 + 13 Bend 2 1 5 110.48492 + 14 Bend 3 1 4 108.43878 + 15 Bend 3 1 5 108.43878 + 16 Bend 4 1 5 108.43878 + 17 Bend 6 2 7 108.43878 + 18 Bend 6 2 8 108.43878 + 19 Bend 7 2 8 108.43878 + 20 Torsion 3 1 2 6 180.00000 + 21 Torsion 3 1 2 7 60.00000 + 22 Torsion 3 1 2 8 -60.00000 + 23 Torsion 4 1 2 6 60.00000 + 24 Torsion 4 1 2 7 -60.00000 + 25 Torsion 4 1 2 8 180.00000 + 26 Torsion 5 1 2 6 -60.00000 + 27 Torsion 5 1 2 7 -180.00000 + 28 Torsion 5 1 2 8 60.00000 + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 8 + No. of electrons : 222 + Alpha electrons : 111 + Beta electrons : 111 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PW6B95 Method XC Functional + Hartree-Fock (Exact) Exchange 0.280 + PW6B95 GGA Exchange Functional 0.720 + PW6B95 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 10.0 590 + Br 1.15 140 13.0 974 + Grid pruning is: on + Number of quadrature shells: 210 + 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-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + + + 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 -0.00000000 0.00000000 0.77463738 + 2 C 6.0000 0.00000000 -0.00000000 -0.77463738 + 3 Br 35.0000 -1.28402500 1.28402500 1.45302446 + 4 Br 35.0000 1.75401077 0.46998577 1.45302446 + 5 Br 35.0000 -0.46998577 -1.75401077 1.45302446 + 6 Br 35.0000 1.28402500 -1.28402500 -1.45302446 + 7 Br 35.0000 0.46998577 1.75401077 -1.45302446 + 8 Br 35.0000 -1.75401077 -0.46998577 -1.45302446 + + Atomic Mass + ----------- + + C 12.000000 + Br 79.916500 + + + Effective nuclear repulsion energy (a.u.) 3378.0178958855 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3d + Group number 33 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.54927 + 2 Stretch 1 3 1.93847 + 3 Stretch 1 4 1.93847 + 4 Stretch 1 5 1.93847 + 5 Stretch 2 6 1.93847 + 6 Stretch 2 7 1.93847 + 7 Stretch 2 8 1.93847 + 8 Bend 1 2 6 110.48492 + 9 Bend 1 2 7 110.48492 + 10 Bend 1 2 8 110.48492 + 11 Bend 2 1 3 110.48492 + 12 Bend 2 1 4 110.48492 + 13 Bend 2 1 5 110.48492 + 14 Bend 3 1 4 108.43878 + 15 Bend 3 1 5 108.43878 + 16 Bend 4 1 5 108.43878 + 17 Bend 6 2 7 108.43878 + 18 Bend 6 2 8 108.43878 + 19 Bend 7 2 8 108.43878 + 20 Torsion 3 1 2 6 180.00000 + 21 Torsion 3 1 2 7 60.00000 + 22 Torsion 3 1 2 8 -60.00000 + 23 Torsion 4 1 2 6 60.00000 + 24 Torsion 4 1 2 7 -60.00000 + 25 Torsion 4 1 2 8 180.00000 + 26 Torsion 5 1 2 6 -60.00000 + 27 Torsion 5 1 2 7 -180.00000 + 28 Torsion 5 1 2 8 60.00000 + + Dispersion Parameters + --------------------- + + DFT-D3BJ Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.725700000000 + a1 parameter : 0.207600000000 + a2 parameter : 6.375000000000 + vdW contrib : -0.016756810342 + + + Loading old vectors from job with title : + +vdw 4 DOI 10.1002/jcc.21759 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg + 6 eu + + Orbital symmetries: + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u + 51 a2g 52 a1u 53 eu 54 eu 55 eg + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu + 66 eu 67 eg 68 eg 69 eg 70 eg + 71 eu 72 eu 73 a1u 74 a2g 75 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu + 91 eg 92 eg 93 a1g 94 a2u 95 a1g + 96 eu 97 eu 98 eg 99 eg 100 eg + 101 eg 102 a1g 103 a2u 104 eu 105 eu + 106 eu 107 eu 108 a1u 109 eg 110 eg + 111 a2g 112 a1g 113 a2u 114 eu 115 eu + 116 eg 117 eg 118 a2u 119 a1g 120 eu + 121 eu + + Time after variat. SCF: 1107.4 + Time prior to 1st pass: 1107.4 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -15528.0311340913 -1.89D+04 1.10D-04 1.12D-03 1126.1 + d= 0,ls=0.0,diis 2 -15528.0312068475 -7.28D-05 2.85D-05 4.75D-05 1144.6 + d= 0,ls=0.0,diis 3 -15528.0312098403 -2.99D-06 1.53D-05 2.68D-05 1163.8 + d= 0,ls=0.0,diis 4 -15528.0312136441 -3.80D-06 1.59D-06 4.34D-07 1183.0 + d= 0,ls=0.0,diis 5 -15528.0312137058 -6.16D-08 6.97D-07 6.15D-08 1202.3 + d= 0,ls=0.0,diis 6 -15528.0312137057 2.18D-11 3.81D-07 7.43D-08 1221.4 + + + Total DFT energy = -15528.031213705735 + One electron energy = -28346.824610960521 + Coulomb energy = 10006.667363841974 + Exchange-Corr. energy = -565.875105662367 + Nuclear repulsion energy = 3378.017895885519 + + Dispersion correction = -0.016756810342 + + Numeric. integr. density = 222.000000698748 + + Total iterative time = 114.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 15.0 15.0 + a1u 5.0 5.0 + a2g 5.0 5.0 + a2u 14.0 14.0 + eg 36.0 36.0 + eu 36.0 36.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 0.0D+00, 1.2D-16, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512563 5 Br s 255 0.512563 7 Br s + 111 0.483580 4 Br s 303 -0.483580 8 Br s + 63 0.028982 3 Br s 207 -0.028982 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 4.4D-16, -1.9D-16, -5.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312661 4 Br s 303 0.312661 8 Br s + 159 -0.262462 5 Br s 255 0.262462 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a1g + MO Center= -6.1D-16, 1.9D-16, -2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a2u + MO Center= -2.2D-16, 2.8D-17, 2.8D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= -1.1D-15, -3.9D-16, 2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.574235 4 Br s 303 0.574235 8 Br s + 159 -0.324488 5 Br s 255 -0.324488 7 Br s + 63 -0.249747 3 Br s 207 -0.249747 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 4.8D-16, -3.1D-16, 3.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.518878 3 Br s 207 0.518878 6 Br s + 159 -0.475727 5 Br s 255 -0.475727 7 Br s + 111 -0.043151 4 Br s 303 -0.043151 8 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eu + MO Center= 2.2D-16, 1.5D-16, -7.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534467 5 Br s 256 0.534467 7 Br s + 112 0.504234 4 Br s 304 -0.504234 8 Br s + 159 0.167608 5 Br s 255 -0.167608 7 Br s + 111 -0.158127 4 Br s 303 0.158127 8 Br s + 64 0.030233 3 Br s 208 -0.030233 6 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eu + MO Center= 3.4D-09, -8.1D-09, -1.3D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599695 3 Br s 208 -0.599695 6 Br s + 112 -0.326030 4 Br s 304 0.326030 8 Br s + 160 -0.273664 5 Br s 256 0.273664 7 Br s + 63 -0.188063 3 Br s 207 0.188063 6 Br s + 111 0.102243 4 Br s 303 -0.102243 8 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=a1g + MO Center= -9.1D-11, 8.2D-11, 0.0D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=a2u + MO Center= 1.7D-16, 1.2D-16, 6.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eg + MO Center= -5.5D-09, 6.0D-09, 1.3D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.600440 3 Br s 208 0.600440 6 Br s + 160 -0.301575 5 Br s 256 -0.301575 7 Br s + 112 -0.298865 4 Br s 304 -0.298865 8 Br s + 63 -0.188305 3 Br s 207 -0.188305 6 Br s + 159 0.094577 5 Br s 255 0.094577 7 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eg + MO Center= 2.2D-09, 2.0D-09, 2.5D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.520779 4 Br s 160 -0.519214 5 Br s + 256 -0.519214 7 Br s 304 0.520779 8 Br s + 111 -0.163322 4 Br s 159 0.162831 5 Br s + 255 0.162831 7 Br s 303 -0.163322 8 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=a1g + MO Center= 1.1D-16, -5.6D-17, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364277 4 Br px 166 -0.364277 5 Br py + 262 0.364277 7 Br py 309 -0.364277 8 Br px + 69 -0.266669 3 Br px 70 0.266669 3 Br py + 213 0.266669 6 Br px 214 -0.266669 6 Br py + 71 0.149177 3 Br pz 119 0.149177 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eu + MO Center= 5.6D-17, -1.9D-16, -4.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.376790 3 Br px 70 -0.376862 3 Br py + 213 0.376790 6 Br px 214 -0.376862 6 Br py + 117 0.279625 4 Br px 309 0.279625 8 Br px + 166 -0.234678 5 Br py 262 -0.234678 7 Br py + 71 -0.210089 3 Br pz 215 -0.210089 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eu + MO Center= 2.1D-09, -4.0D-09, 7.1D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.458880 5 Br py 262 0.458880 7 Br py + 117 0.432960 4 Br px 309 0.432960 8 Br px + 167 -0.187237 5 Br pz 263 -0.187237 7 Br pz + 119 0.176649 4 Br pz 311 0.176649 8 Br pz + 165 0.122481 5 Br px 261 0.122481 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.658272D+01 Symmetry=a2u + MO Center= 5.6D-17, 5.6D-17, 9.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364815 4 Br px 166 -0.364815 5 Br py + 262 -0.364815 7 Br py 309 0.364815 8 Br px + 69 -0.267063 3 Br px 70 0.267063 3 Br py + 213 -0.267063 6 Br px 214 0.267063 6 Br py + 71 0.147784 3 Br pz 119 0.147784 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658272D+01 Symmetry=eg + MO Center= -9.3D-10, -2.5D-10, -6.3D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.431573 4 Br px 309 -0.431573 8 Br px + 69 0.336839 3 Br px 70 -0.337305 3 Br py + 213 -0.336839 6 Br px 214 0.337305 6 Br py + 71 -0.186679 3 Br pz 215 0.186679 6 Br pz + 119 0.175014 4 Br pz 311 -0.175014 8 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.658272D+01 Symmetry=eg + MO Center= -1.2D-09, 4.2D-09, -6.4D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.515079 5 Br py 262 -0.515079 7 Br py + 117 0.282610 4 Br px 309 -0.282610 8 Br px + 167 -0.208823 5 Br pz 263 0.208823 7 Br pz + 69 -0.170749 3 Br px 213 0.170749 6 Br px + 70 0.169826 3 Br py 214 -0.169826 6 Br py + + Vector 19 Occ=2.000000D+00 E=-5.657869D+01 Symmetry=a1g + MO Center= 2.4D-09, 3.8D-09, -2.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377144 3 Br pz 119 0.377144 4 Br pz + 167 0.377144 5 Br pz 215 -0.377144 6 Br pz + 263 -0.377144 7 Br pz 311 -0.377144 8 Br pz + 117 -0.144118 4 Br px 166 0.144118 5 Br py + 262 -0.144118 7 Br py 309 0.144118 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eu + MO Center= -5.2D-09, 4.9D-09, 1.2D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.530772 3 Br pz 215 0.530772 6 Br pz + 119 -0.288545 4 Br pz 311 -0.288545 8 Br pz + 167 -0.242227 5 Br pz 263 -0.242227 7 Br pz + 69 0.149864 3 Br px 213 0.149864 6 Br px + 70 -0.146215 3 Br py 214 -0.146215 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eu + MO Center= -3.0D-09, -3.3D-09, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473033 5 Br pz 263 -0.473033 7 Br pz + 119 0.446291 4 Br pz 311 0.446291 8 Br pz + 166 -0.174178 5 Br py 262 -0.174178 7 Br py + 117 -0.162833 4 Br px 309 -0.162833 8 Br px + 118 -0.072453 4 Br py 310 -0.072453 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= 3.9D-09, 1.1D-09, -2.6D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.533151 5 Br pz 263 -0.533151 7 Br pz + 119 -0.294059 4 Br pz 311 0.294059 8 Br pz + 71 -0.239092 3 Br pz 215 0.239092 6 Br pz + 166 0.201718 5 Br py 262 -0.201718 7 Br py + 117 0.111945 4 Br px 309 -0.111945 8 Br px + + Vector 23 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= 1.8D-09, -6.4D-09, -9.7D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.477590 3 Br pz 215 -0.477590 6 Br pz + 119 -0.445855 4 Br pz 311 0.445855 8 Br pz + 117 0.168175 4 Br px 309 -0.168175 8 Br px + 70 -0.133294 3 Br py 214 0.133294 6 Br py + 69 0.131197 3 Br px 213 -0.131197 6 Br px + + Vector 24 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=a2u + MO Center= -1.1D-16, 0.0D+00, 2.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377710 3 Br pz 119 0.377710 4 Br pz + 167 0.377710 5 Br pz 215 0.377710 6 Br pz + 263 0.377710 7 Br pz 311 0.377710 8 Br pz + 117 -0.142754 4 Br px 166 0.142754 5 Br py + 262 0.142754 7 Br py 309 -0.142754 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eg + MO Center= -1.7D-11, -1.8D-12, -1.7D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.507212 4 Br py 310 -0.507212 8 Br py + 69 0.326398 3 Br px 70 0.327985 3 Br py + 213 -0.326398 6 Br px 214 -0.327985 6 Br py + 117 -0.135115 4 Br px 309 0.135115 8 Br px + 165 -0.059573 5 Br px 261 0.059573 7 Br px + + Vector 26 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eg + MO Center= 9.0D-13, -8.8D-12, 1.3D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.550826 5 Br px 261 -0.550826 7 Br px + 69 0.240758 3 Br px 213 -0.240758 6 Br px + 70 0.238591 3 Br py 214 -0.238591 6 Br py + 118 -0.222922 4 Br py 310 0.222922 8 Br py + 166 -0.147380 5 Br py 262 0.147380 7 Br py + + Vector 27 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eu + MO Center= -6.4D-12, -7.0D-12, -1.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404112 3 Br px 70 0.402920 3 Br py + 213 0.404112 6 Br px 214 0.402920 6 Br py + 118 0.294277 4 Br py 310 0.294277 8 Br py + 165 0.248937 5 Br px 261 0.248937 7 Br px + 117 -0.094413 4 Br px 309 -0.094413 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eu + MO Center= 9.5D-11, -8.7D-11, 6.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.492510 5 Br px 261 -0.492510 7 Br px + 118 0.466837 4 Br py 310 0.466837 8 Br py + 166 0.123487 5 Br py 262 0.123487 7 Br py + 117 -0.115096 4 Br px 309 -0.115096 8 Br px + 71 0.048031 3 Br pz 215 0.048031 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.657862D+01 Symmetry=a2g + MO Center= 8.2D-12, 9.1D-12, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657862D+01 Symmetry=a1u + MO Center= 1.1D-16, -5.6D-16, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049160D+01 Symmetry=a1g + MO Center= 5.1D-21, 1.0D-20, -5.1D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430407 1 C s 33 0.430407 2 C s + 1 0.331288 1 C s 32 0.331288 2 C s + 3 0.025027 1 C s 34 0.025027 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049139D+01 Symmetry=a2u + MO Center= -2.5D-21, 5.9D-21, 6.5D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430353 1 C s 33 -0.430353 2 C s + 1 0.331329 1 C s 32 -0.331329 2 C s + 5 0.031235 1 C s 36 -0.031235 2 C s + 4 -0.026102 1 C s 35 0.026102 2 C s + 3 0.025418 1 C s 34 -0.025418 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835713D+00 Symmetry=eu + MO Center= -1.4D-16, -1.4D-16, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341010 3 Br s 209 -0.341010 6 Br s + 66 0.291571 3 Br s 210 -0.291571 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185390 4 Br s 305 0.185390 8 Br s + 114 -0.158512 4 Br s 306 0.158512 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835713D+00 Symmetry=eu + MO Center= -1.7D-16, -1.1D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303917 5 Br s 257 0.303917 7 Br s + 113 0.286729 4 Br s 305 -0.286729 8 Br s + 162 -0.259856 5 Br s 258 0.259856 7 Br s + 160 0.258248 5 Br s 256 -0.258248 7 Br s + 114 0.245160 4 Br s 306 -0.245160 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835709D+00 Symmetry=a1g + MO Center= -1.7D-16, -2.2D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206439 3 Br s 114 0.206439 4 Br s + 162 0.206439 5 Br s 210 0.206439 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835707D+00 Symmetry=eg + MO Center= 6.1D-09, -4.9D-09, -8.3D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.339125 3 Br s 209 0.339125 6 Br s + 66 0.290427 3 Br s 210 0.290427 6 Br s + 64 -0.288313 3 Br s 208 -0.288313 6 Br s + 113 -0.202975 4 Br s 305 -0.202975 8 Br s + 114 -0.173828 4 Br s 306 -0.173828 8 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835707D+00 Symmetry=eg + MO Center= -9.8D-09, -1.2D-08, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.312981 5 Br s 257 0.312981 7 Br s + 113 -0.274400 4 Br s 305 -0.274400 8 Br s + 162 0.268037 5 Br s 258 0.268037 7 Br s + 160 -0.266086 5 Br s 256 -0.266086 7 Br s + 114 -0.234996 4 Br s 306 -0.234996 8 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835707D+00 Symmetry=a2u + MO Center= 3.7D-09, 1.7D-08, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241365 3 Br s 113 0.241365 4 Br s + 161 0.241365 5 Br s 209 -0.241365 6 Br s + 257 -0.241365 7 Br s 305 -0.241365 8 Br s + 66 0.206634 3 Br s 114 0.206634 4 Br s + 162 0.206634 5 Br s 210 -0.206634 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646611D+00 Symmetry=eu + MO Center= -1.9D-16, 2.6D-16, -1.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.401700 3 Br px 73 -0.401699 3 Br py + 216 0.401700 6 Br px 217 -0.401699 6 Br py + 120 0.298316 4 Br px 312 0.298316 8 Br px + 169 -0.250417 5 Br py 265 -0.250417 7 Br py + 74 -0.222525 3 Br pz 218 -0.222525 6 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646611D+00 Symmetry=eu + MO Center= -2.8D-16, -5.6D-17, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489042 5 Br py 265 0.489042 7 Br py + 120 0.461388 4 Br px 312 0.461388 8 Br px + 170 -0.198320 5 Br pz 266 -0.198320 7 Br pz + 166 -0.192051 5 Br py 262 -0.192051 7 Br py + 122 0.187105 4 Br pz 314 0.187105 8 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646611D+00 Symmetry=eg + MO Center= 2.8D-16, 1.2D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.499171 4 Br px 312 -0.499171 8 Br px + 72 0.328275 3 Br px 73 -0.328273 3 Br py + 216 -0.328275 6 Br px 217 0.328273 6 Br py + 122 0.202421 4 Br pz 314 -0.202421 8 Br pz + 117 -0.196028 4 Br px 309 0.196028 8 Br px + + Vector 42 Occ=2.000000D+00 E=-6.646611D+00 Symmetry=eg + MO Center= -1.9D-16, -6.7D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.547098 5 Br py 265 -0.547098 7 Br py + 72 -0.232419 3 Br px 73 0.232422 3 Br py + 216 0.232419 6 Br px 217 -0.232422 6 Br py + 120 0.229605 4 Br px 312 -0.229605 8 Br px + 170 -0.221856 5 Br pz 266 0.221856 7 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.646610D+00 Symmetry=a1g + MO Center= -3.9D-16, -2.8D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388489 4 Br px 169 -0.388489 5 Br py + 265 0.388489 7 Br py 312 -0.388489 8 Br px + 72 -0.284394 3 Br px 73 0.284394 3 Br py + 216 0.284394 6 Br px 217 -0.284394 6 Br py + 74 0.157557 3 Br pz 122 0.157557 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646610D+00 Symmetry=a2u + MO Center= -2.5D-16, -5.6D-17, 7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388513 4 Br px 169 -0.388513 5 Br py + 265 -0.388513 7 Br py 312 0.388513 8 Br px + 72 -0.284412 3 Br px 73 0.284412 3 Br py + 216 -0.284412 6 Br px 217 0.284412 6 Br py + 74 0.157562 3 Br pz 122 0.157562 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633649D+00 Symmetry=eu + MO Center= 2.2D-09, -1.6D-09, -6.1D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.568533 3 Br pz 218 0.568533 6 Br pz + 122 -0.309073 4 Br pz 314 -0.309073 8 Br pz + 170 -0.259460 5 Br pz 266 -0.259460 7 Br pz + 71 -0.223199 3 Br pz 215 -0.223199 6 Br pz + 72 0.157536 3 Br px 73 -0.157477 3 Br py + + Vector 46 Occ=2.000000D+00 E=-6.633649D+00 Symmetry=eu + MO Center= -4.4D-16, -2.2D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.506687 5 Br pz 266 -0.506687 7 Br pz + 122 0.478042 4 Br pz 314 0.478042 8 Br pz + 167 0.198918 5 Br pz 263 0.198918 7 Br pz + 169 -0.191654 5 Br py 265 -0.191654 7 Br py + 119 -0.187673 4 Br pz 311 -0.187673 8 Br pz + + Vector 47 Occ=2.000000D+00 E=-6.633649D+00 Symmetry=eg + MO Center= -7.3D-10, 3.0D-09, 4.4D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.500670 3 Br pz 218 -0.500670 6 Br pz + 122 -0.484986 4 Br pz 314 0.484986 8 Br pz + 71 -0.196554 3 Br pz 215 0.196554 6 Br pz + 119 0.190397 4 Br pz 311 -0.190397 8 Br pz + 120 0.183747 4 Br px 312 -0.183747 8 Br px + + Vector 48 Occ=2.000000D+00 E=-6.633649D+00 Symmetry=eg + MO Center= -2.4D-09, -5.9D-10, 1.7D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.569069 5 Br pz 266 -0.569069 7 Br pz + 122 -0.298117 4 Br pz 314 0.298117 8 Br pz + 74 -0.270952 3 Br pz 218 0.270952 6 Br pz + 167 -0.223406 5 Br pz 263 0.223406 7 Br pz + 169 0.215285 5 Br py 265 -0.215285 7 Br py + + Vector 49 Occ=2.000000D+00 E=-6.633648D+00 Symmetry=a1g + MO Center= 9.2D-10, -8.4D-10, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402498 3 Br pz 122 0.402498 4 Br pz + 170 0.402498 5 Br pz 218 -0.402498 6 Br pz + 266 -0.402498 7 Br pz 314 -0.402498 8 Br pz + 71 -0.158018 3 Br pz 119 -0.158018 4 Br pz + 167 -0.158018 5 Br pz 215 0.158018 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633647D+00 Symmetry=a2u + MO Center= 3.7D-14, 3.4D-14, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402546 3 Br pz 122 0.402546 4 Br pz + 170 0.402546 5 Br pz 218 0.402546 6 Br pz + 266 0.402546 7 Br pz 314 0.402546 8 Br pz + 71 -0.158031 3 Br pz 119 -0.158031 4 Br pz + 167 -0.158031 5 Br pz 215 -0.158031 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633485D+00 Symmetry=a2g + MO Center= -1.5D-14, -1.7D-14, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633485D+00 Symmetry=a1u + MO Center= 1.4D-16, -1.7D-16, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633484D+00 Symmetry=eu + MO Center= 0.0D+00, -5.0D-16, -4.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431786 3 Br px 73 0.431766 3 Br py + 216 0.431786 6 Br px 217 0.431766 6 Br py + 121 0.320581 4 Br py 313 0.320581 8 Br py + 168 0.269107 5 Br px 264 0.269107 7 Br px + 69 -0.169511 3 Br px 70 -0.169503 3 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633484D+00 Symmetry=eu + MO Center= -7.2D-09, -5.7D-09, -2.1D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525689 5 Br px 264 -0.525689 7 Br px + 121 0.495979 4 Br py 313 0.495979 8 Br py + 165 0.206376 5 Br px 261 0.206376 7 Br px + 118 -0.194712 4 Br py 310 -0.194712 8 Br py + 169 0.140722 5 Br py 265 0.140722 7 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633483D+00 Symmetry=eg + MO Center= -8.2D-10, 4.1D-09, -5.9D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.590516 5 Br px 264 -0.590516 7 Br px + 121 -0.289053 4 Br py 313 0.289053 8 Br py + 165 -0.231826 5 Br px 261 0.231826 7 Br px + 72 0.220387 3 Br px 73 0.221214 3 Br py + 216 -0.220387 6 Br px 217 -0.221214 6 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633483D+00 Symmetry=eg + MO Center= 8.0D-09, 1.6D-09, 6.1D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.514990 4 Br py 313 -0.514990 8 Br py + 72 0.371932 3 Br px 73 0.371440 3 Br py + 216 -0.371932 6 Br px 217 -0.371440 6 Br py + 118 -0.202175 4 Br py 310 0.202175 8 Br py + 69 -0.146014 3 Br px 70 -0.145820 3 Br py + + Vector 57 Occ=2.000000D+00 E=-2.727899D+00 Symmetry=a1g + MO Center= -2.8D-17, 5.6D-17, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277494 3 Br d -2 228 0.277494 6 Br d -2 + 136 -0.240317 4 Br d 2 184 0.240317 5 Br d 2 + 280 0.240317 7 Br d 2 328 -0.240317 8 Br d 2 + 135 0.210573 4 Br d 1 181 0.210573 5 Br d -1 + 277 0.210573 7 Br d -1 327 0.210573 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727899D+00 Symmetry=a2u + MO Center= 2.8D-17, -1.4D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277634 3 Br d -2 228 -0.277634 6 Br d -2 + 136 -0.240438 4 Br d 2 184 0.240438 5 Br d 2 + 280 -0.240438 7 Br d 2 328 0.240438 8 Br d 2 + 135 0.210228 4 Br d 1 181 0.210228 5 Br d -1 + 277 -0.210228 7 Br d -1 327 -0.210228 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727868D+00 Symmetry=eg + MO Center= 0.0D+00, -1.7D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.318030 3 Br d -2 228 0.318030 6 Br d -2 + 136 0.308959 4 Br d 2 328 0.308959 8 Br d 2 + 135 -0.272732 4 Br d 1 327 -0.272732 8 Br d 1 + 132 0.179291 4 Br d -2 324 0.179291 8 Br d -2 + 85 -0.178028 3 Br d -1 87 -0.177559 3 Br d 1 + + Vector 60 Occ=2.000000D+00 E=-2.727868D+00 Symmetry=eg + MO Center= -1.6D-16, -3.3D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.337525 5 Br d 2 280 0.337525 7 Br d 2 + 181 0.297704 5 Br d -1 277 0.297704 7 Br d -1 + 84 -0.228858 3 Br d -2 228 -0.228858 6 Br d -2 + 180 -0.195092 5 Br d -2 276 -0.195092 7 Br d -2 + 182 0.158416 5 Br d 0 278 0.158416 7 Br d 0 + + Vector 61 Occ=2.000000D+00 E=-2.727867D+00 Symmetry=eu + MO Center= -2.2D-16, 3.9D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.302499 5 Br d 2 280 -0.302499 7 Br d 2 + 136 0.285509 4 Br d 2 328 -0.285509 8 Br d 2 + 181 0.266324 5 Br d -1 277 -0.266324 7 Br d -1 + 135 -0.251287 4 Br d 1 327 0.251287 8 Br d 1 + 180 -0.173613 5 Br d -2 276 0.173613 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727867D+00 Symmetry=eu + MO Center= -3.6D-16, 9.7D-17, -5.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.391351 3 Br d -2 228 -0.391351 6 Br d -2 + 85 -0.218720 3 Br d -1 87 -0.218673 3 Br d 1 + 229 0.218720 6 Br d -1 231 0.218673 6 Br d 1 + 136 0.183422 4 Br d 2 328 -0.183422 8 Br d 2 + 135 -0.162264 4 Br d 1 327 0.162264 8 Br d 1 + + Vector 63 Occ=2.000000D+00 E=-2.724164D+00 Symmetry=a1g + MO Center= -1.9D-08, 6.3D-09, -1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.263284 4 Br d 1 181 0.263284 5 Br d -1 + 277 0.263284 7 Br d -1 327 0.263284 8 Br d 1 + 86 -0.218200 3 Br d 0 134 -0.218200 4 Br d 0 + 182 -0.218200 5 Br d 0 230 -0.218200 6 Br d 0 + 278 -0.218200 7 Br d 0 326 -0.218200 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724156D+00 Symmetry=a2u + MO Center= -1.2D-08, -4.0D-09, 1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.263608 4 Br d 1 181 0.263608 5 Br d -1 + 277 -0.263608 7 Br d -1 327 -0.263608 8 Br d 1 + 86 -0.217955 3 Br d 0 134 -0.217955 4 Br d 0 + 182 -0.217955 5 Br d 0 230 0.217955 6 Br d 0 + 278 0.217955 7 Br d 0 326 0.217955 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724146D+00 Symmetry=eu + MO Center= -5.4D-08, -1.1D-08, -3.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.329277 5 Br d -1 277 0.329277 7 Br d -1 + 135 0.310431 4 Br d 1 327 -0.310431 8 Br d 1 + 182 0.274902 5 Br d 0 278 -0.274902 7 Br d 0 + 134 -0.259361 4 Br d 0 326 0.259361 8 Br d 0 + 184 0.141891 5 Br d 2 280 -0.141891 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724146D+00 Symmetry=eu + MO Center= 2.8D-08, -2.4D-09, -2.6D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.308456 3 Br d 0 230 -0.308456 6 Br d 0 + 85 0.270953 3 Br d -1 87 0.271515 3 Br d 1 + 229 -0.270953 6 Br d -1 231 -0.271515 6 Br d 1 + 135 0.203138 4 Br d 1 327 -0.203138 8 Br d 1 + 84 0.177635 3 Br d -2 228 -0.177635 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724142D+00 Symmetry=eg + MO Center= 3.6D-08, -3.0D-08, 5.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.357028 4 Br d 1 327 0.357028 8 Br d 1 + 134 -0.298112 4 Br d 0 326 -0.298112 8 Br d 0 + 181 -0.256471 5 Br d -1 277 -0.256471 7 Br d -1 + 182 0.216022 5 Br d 0 278 0.216022 7 Br d 0 + 136 0.153976 4 Br d 2 328 0.153976 8 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.724142D+00 Symmetry=eg + MO Center= 2.0D-08, 4.1D-08, -1.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.296835 3 Br d 0 230 0.296835 6 Br d 0 + 181 0.266637 5 Br d -1 277 0.266637 7 Br d -1 + 85 0.264094 3 Br d -1 229 0.264094 6 Br d -1 + 87 0.257939 3 Br d 1 231 0.257939 6 Br d 1 + 182 -0.219510 5 Br d 0 278 -0.219510 7 Br d 0 + + Vector 69 Occ=2.000000D+00 E=-2.724022D+00 Symmetry=eu + MO Center= 1.7D-11, -3.9D-13, 5.2D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374055 5 Br d -2 276 -0.374055 7 Br d -2 + 132 0.352388 4 Br d -2 324 -0.352388 8 Br d -2 + 184 0.220813 5 Br d 2 280 -0.220813 7 Br d 2 + 136 -0.209231 4 Br d 2 328 0.209231 8 Br d 2 + 183 0.165795 5 Br d 1 279 -0.165795 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.724022D+00 Symmetry=eu + MO Center= 8.6D-12, 5.7D-12, -6.8D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.487364 3 Br d 2 232 -0.487364 6 Br d 2 + 132 -0.233322 4 Br d -2 324 0.233322 8 Br d -2 + 180 0.196722 5 Br d -2 276 -0.196722 7 Br d -2 + 87 0.135249 3 Br d 1 231 -0.135249 6 Br d 1 + 85 -0.134163 3 Br d -1 229 0.134163 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.724021D+00 Symmetry=eg + MO Center= -8.2D-12, 4.4D-12, 3.2D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.420795 4 Br d -2 324 0.420795 8 Br d -2 + 88 -0.275629 3 Br d 2 232 -0.275629 6 Br d 2 + 136 -0.241416 4 Br d 2 328 -0.241416 8 Br d 2 + 133 0.182554 4 Br d -1 325 0.182554 8 Br d -1 + 180 0.173810 5 Br d -2 276 0.173810 7 Br d -2 + + Vector 72 Occ=2.000000D+00 E=-2.724021D+00 Symmetry=eg + MO Center= 2.1D-11, 4.4D-12, 8.3D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.401042 3 Br d 2 232 0.401042 6 Br d 2 + 180 0.384013 5 Br d -2 276 0.384013 7 Br d -2 + 184 0.213315 5 Br d 2 280 0.213315 7 Br d 2 + 183 0.162320 5 Br d 1 279 0.162320 7 Br d 1 + 85 -0.123608 3 Br d -1 229 -0.123608 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723995D+00 Symmetry=a1u + MO Center= 8.9D-12, 2.1D-12, -6.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345274 3 Br d 2 232 -0.345274 6 Br d 2 + 132 0.299016 4 Br d -2 180 -0.299016 5 Br d -2 + 276 0.299016 7 Br d -2 324 -0.299016 8 Br d -2 + 136 -0.172637 4 Br d 2 184 -0.172637 5 Br d 2 + 280 0.172637 7 Br d 2 328 0.172637 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723993D+00 Symmetry=a2g + MO Center= 1.5D-11, 1.4D-11, 6.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345312 3 Br d 2 232 0.345312 6 Br d 2 + 132 0.299049 4 Br d -2 180 -0.299049 5 Br d -2 + 276 -0.299049 7 Br d -2 324 0.299049 8 Br d -2 + 136 -0.172656 4 Br d 2 184 -0.172656 5 Br d 2 + 280 -0.172656 7 Br d 2 328 -0.172656 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713298D+00 Symmetry=eu + MO Center= -1.1D-16, 1.1D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410745 5 Br d 1 279 -0.410745 7 Br d 1 + 133 0.386652 4 Br d -1 325 -0.386652 8 Br d -1 + 180 -0.133661 5 Br d -2 276 0.133661 7 Br d -2 + 181 0.124163 5 Br d -1 277 -0.124163 7 Br d -1 + 132 -0.123254 4 Br d -2 324 0.123254 8 Br d -2 + + Vector 76 Occ=2.000000D+00 E=-2.713298D+00 Symmetry=eu + MO Center= 1.7D-16, -5.4D-16, 9.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341348 3 Br d -1 229 -0.341348 6 Br d -1 + 87 -0.339222 3 Br d 1 231 0.339222 6 Br d 1 + 133 0.259197 4 Br d -1 325 -0.259197 8 Br d -1 + 183 -0.219024 5 Br d 1 279 0.219024 7 Br d 1 + 88 0.188090 3 Br d 2 232 -0.188090 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713298D+00 Symmetry=eg + MO Center= 0.0D+00, 4.3D-17, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.471198 4 Br d -1 325 0.471198 8 Br d -1 + 183 0.228826 5 Br d 1 279 0.228826 7 Br d 1 + 85 0.182348 3 Br d -1 229 0.182348 6 Br d -1 + 87 -0.168789 3 Br d 1 231 -0.168789 6 Br d 1 + 132 -0.165221 4 Br d -2 324 -0.165221 8 Br d -2 + + Vector 78 Occ=2.000000D+00 E=-2.713298D+00 Symmetry=eg + MO Center= -3.6D-09, 1.2D-08, 2.9D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.411911 5 Br d 1 279 0.411911 7 Br d 1 + 87 0.300922 3 Br d 1 231 0.300922 6 Br d 1 + 85 -0.292905 3 Br d -1 229 -0.292905 6 Br d -1 + 88 -0.164129 3 Br d 2 232 -0.164129 6 Br d 2 + 180 -0.148564 5 Br d -2 276 -0.148564 7 Br d -2 + + Vector 79 Occ=2.000000D+00 E=-2.713296D+00 Symmetry=a1u + MO Center= 3.1D-09, -1.2D-08, -8.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333735 4 Br d -1 183 -0.333735 5 Br d 1 + 279 0.333735 7 Br d 1 325 -0.333735 8 Br d -1 + 85 -0.244311 3 Br d -1 87 0.244311 3 Br d 1 + 229 0.244311 6 Br d -1 231 -0.244311 6 Br d 1 + 88 -0.135419 3 Br d 2 232 0.135419 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713294D+00 Symmetry=a2g + MO Center= -8.5D-11, 7.5D-10, 8.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333765 4 Br d -1 183 -0.333765 5 Br d 1 + 279 -0.333765 7 Br d 1 325 0.333765 8 Br d -1 + 85 -0.244333 3 Br d -1 87 0.244333 3 Br d 1 + 229 -0.244333 6 Br d -1 231 0.244333 6 Br d 1 + 88 -0.135311 3 Br d 2 232 -0.135311 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713292D+00 Symmetry=a2u + MO Center= 1.0D-10, 2.6D-11, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.277736 3 Br d 0 134 0.277736 4 Br d 0 + 182 0.277736 5 Br d 0 230 -0.277736 6 Br d 0 + 278 -0.277736 7 Br d 0 326 -0.277736 8 Br d 0 + 84 -0.211945 3 Br d -2 228 0.211945 6 Br d -2 + 136 0.183550 4 Br d 2 184 -0.183550 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713291D+00 Symmetry=a1g + MO Center= -1.9D-16, 0.0D+00, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.277701 3 Br d 0 134 0.277701 4 Br d 0 + 182 0.277701 5 Br d 0 230 0.277701 6 Br d 0 + 278 0.277701 7 Br d 0 326 0.277701 8 Br d 0 + 84 -0.211949 3 Br d -2 228 -0.211949 6 Br d -2 + 136 0.183553 4 Br d 2 184 -0.183553 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713289D+00 Symmetry=eu + MO Center= 6.3D-10, -4.5D-10, -1.3D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.344675 5 Br d 0 278 0.344675 7 Br d 0 + 134 0.325184 4 Br d 0 326 -0.325184 8 Br d 0 + 184 0.234994 5 Br d 2 280 -0.234994 7 Br d 2 + 136 0.223521 4 Br d 2 328 -0.223521 8 Br d 2 + 181 -0.159768 5 Br d -1 277 0.159768 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713289D+00 Symmetry=eu + MO Center= -2.2D-10, 7.2D-12, -1.6D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.386743 3 Br d 0 230 -0.386743 6 Br d 0 + 84 -0.294971 3 Br d -2 228 0.294971 6 Br d -2 + 134 -0.210251 4 Br d 0 326 0.210251 8 Br d 0 + 182 -0.176492 5 Br d 0 278 0.176492 7 Br d 0 + 85 -0.126202 3 Br d -1 229 0.126202 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713289D+00 Symmetry=eg + MO Center= 1.3D-11, -3.6D-11, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.390863 4 Br d 0 326 0.390863 8 Br d 0 + 136 0.258647 4 Br d 2 328 0.258647 8 Br d 2 + 182 -0.221508 5 Br d 0 278 -0.221508 7 Br d 0 + 135 0.170829 4 Br d 1 327 0.170829 8 Br d 1 + 86 -0.169355 3 Br d 0 230 -0.169355 6 Br d 0 + + Vector 86 Occ=2.000000D+00 E=-2.713289D+00 Symmetry=eg + MO Center= 8.8D-11, 3.1D-11, -9.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.353552 3 Br d 0 230 0.353552 6 Br d 0 + 182 -0.323442 5 Br d 0 278 -0.323442 7 Br d 0 + 84 -0.269656 3 Br d -2 228 -0.269656 6 Br d -2 + 184 0.210155 5 Br d 2 280 0.210155 7 Br d 2 + 181 -0.136331 5 Br d -1 277 -0.136331 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.609127D-01 Symmetry=a1g + MO Center= 1.1D-16, -1.4D-17, -5.6D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233202 1 C s 35 0.233202 2 C s + 3 0.176945 1 C s 34 0.176945 2 C s + 67 0.166342 3 Br s 115 0.166342 4 Br s + 163 0.166342 5 Br s 211 0.166342 6 Br s + 259 0.166342 7 Br s 307 0.166342 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.861870D-01 Symmetry=a2u + MO Center= 5.6D-17, -1.4D-16, -3.9D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.229825 3 Br s 115 0.229825 4 Br s + 163 0.229825 5 Br s 211 -0.229825 6 Br s + 259 -0.229825 7 Br s 307 -0.229825 8 Br s + 4 0.179154 1 C s 35 -0.179154 2 C s + 68 0.175097 3 Br s 116 0.175097 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.299628D-01 Symmetry=eu + MO Center= -1.0D-13, 7.8D-14, -2.1D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.341020 5 Br s 259 0.341020 7 Br s + 115 0.321730 4 Br s 307 -0.321730 8 Br s + 164 -0.252213 5 Br s 260 0.252213 7 Br s + 116 0.237946 4 Br s 308 -0.237946 8 Br s + 162 0.204715 5 Br s 258 -0.204715 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.299628D-01 Symmetry=eu + MO Center= -6.3D-15, 7.3D-15, 7.1D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382639 3 Br s 211 -0.382639 6 Br s + 68 0.282994 3 Br s 212 -0.282994 6 Br s + 66 -0.229699 3 Br s 210 0.229699 6 Br s + 115 -0.208025 4 Br s 307 0.208025 8 Br s + 163 -0.174614 5 Br s 259 0.174614 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.101139D-01 Symmetry=eg + MO Center= 8.0D-14, 2.0D-14, 6.1D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.356613 3 Br s 211 0.356613 6 Br s + 115 -0.345289 4 Br s 307 -0.345289 8 Br s + 68 0.264648 3 Br s 212 0.264648 6 Br s + 116 -0.256244 4 Br s 308 -0.256244 8 Br s + 66 -0.212823 3 Br s 210 -0.212823 6 Br s + + Vector 92 Occ=2.000000D+00 E=-8.101139D-01 Symmetry=eg + MO Center= 2.4D-14, -8.8D-14, 1.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 0.405244 5 Br s 259 0.405244 7 Br s + 164 0.300737 5 Br s 260 0.300737 7 Br s + 162 -0.241846 5 Br s 258 -0.241846 7 Br s + 115 -0.212429 4 Br s 307 -0.212429 8 Br s + 67 -0.192815 3 Br s 211 -0.192815 6 Br s + + Vector 93 Occ=2.000000D+00 E=-7.195877D-01 Symmetry=a1g + MO Center= -7.2D-15, -1.3D-14, -4.8D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.218527 3 Br s 115 -0.218527 4 Br s + 163 -0.218527 5 Br s 211 -0.218527 6 Br s + 259 -0.218527 7 Br s 307 -0.218527 8 Br s + 4 0.207667 1 C s 35 0.207667 2 C s + 3 0.165545 1 C s 34 0.165545 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.918260D-01 Symmetry=a2u + MO Center= 4.7D-15, -4.2D-16, 8.1D-15, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289647 1 C s 35 -0.289647 2 C s + 67 -0.174211 3 Br s 115 -0.174211 4 Br s + 163 -0.174211 5 Br s 211 0.174211 6 Br s + 259 0.174211 7 Br s 307 0.174211 8 Br s + 3 0.172339 1 C s 34 -0.172339 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.070595D-01 Symmetry=a1g + MO Center= -5.0D-14, -1.8D-14, 4.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.231826 1 C pz 39 -0.231826 2 C pz + 11 0.193234 1 C pz 42 -0.193234 2 C pz + 126 -0.122894 4 Br px 175 0.122894 5 Br py + 271 -0.122894 7 Br py 318 0.122894 8 Br px + 4 0.102775 1 C s 35 0.102775 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.018762D-01 Symmetry=eu + MO Center= 2.9D-14, 3.7D-14, -1.0D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.144122 1 C py 38 0.144122 2 C py + 175 -0.144100 5 Br py 271 -0.144100 7 Br py + 126 -0.138166 4 Br px 318 -0.138166 8 Br px + 163 0.133943 5 Br s 259 -0.133943 7 Br s + 6 0.130292 1 C px 37 0.130292 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.018762D-01 Symmetry=eu + MO Center= 1.6D-14, -1.8D-14, -4.6D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150291 3 Br s 211 -0.150291 6 Br s + 6 0.144122 1 C px 37 0.144122 2 C px + 68 0.132255 3 Br s 212 -0.132255 6 Br s + 7 -0.130292 1 C py 38 -0.130292 2 C py + 9 0.127262 1 C px 40 0.127262 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.379287D-01 Symmetry=eg + MO Center= 3.5D-15, -2.2D-15, 1.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 0.192249 4 Br px 318 -0.192249 8 Br px + 175 0.161040 5 Br py 271 -0.161040 7 Br py + 6 -0.146525 1 C px 37 0.146525 2 C px + 120 -0.143178 4 Br px 312 0.143178 8 Br px + 9 -0.134702 1 C px 40 0.134702 2 C px + + Vector 99 Occ=2.000000D+00 E=-4.379287D-01 Symmetry=eg + MO Center= 4.0D-15, -1.4D-15, -1.7D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.157750 3 Br px 222 -0.157750 6 Br px + 7 0.146525 1 C py 38 -0.146525 2 C py + 127 0.138033 4 Br py 319 -0.138033 8 Br py + 10 0.134702 1 C py 41 -0.134702 2 C py + 174 -0.128282 5 Br px 270 0.128282 7 Br px + + Vector 100 Occ=2.000000D+00 E=-3.624839D-01 Symmetry=eg + MO Center= -2.6D-14, -2.0D-14, -5.1D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.194385 4 Br py 319 -0.194385 8 Br py + 80 0.176393 3 Br pz 224 -0.176393 6 Br pz + 176 -0.153075 5 Br pz 272 0.153075 7 Br pz + 121 -0.134791 4 Br py 313 0.134791 8 Br py + 124 0.122904 4 Br py 316 -0.122904 8 Br py + + Vector 101 Occ=2.000000D+00 E=-3.624839D-01 Symmetry=eg + MO Center= -2.8D-13, -9.9D-14, -4.1D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.190218 4 Br pz 320 -0.190218 8 Br pz + 174 0.171415 5 Br px 270 -0.171415 7 Br px + 78 0.156606 3 Br px 222 -0.156606 6 Br px + 122 -0.131658 4 Br pz 314 0.131658 8 Br pz + 125 0.119746 4 Br pz 168 -0.119434 5 Br px + + Vector 102 Occ=2.000000D+00 E=-3.452073D-01 Symmetry=a1g + MO Center= 8.7D-14, 1.6D-13, -6.4D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193897 3 Br pz 128 0.193897 4 Br pz + 176 0.193897 5 Br pz 224 -0.193897 6 Br pz + 272 -0.193897 7 Br pz 320 -0.193897 8 Br pz + 8 -0.138327 1 C pz 39 0.138327 2 C pz + 74 -0.136275 3 Br pz 122 -0.136275 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.404793D-01 Symmetry=a2u + MO Center= 2.7D-13, 1.1D-13, 6.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204306 3 Br pz 128 0.204306 4 Br pz + 176 0.204306 5 Br pz 224 0.204306 6 Br pz + 272 0.204306 7 Br pz 320 0.204306 8 Br pz + 74 -0.141486 3 Br pz 122 -0.141486 4 Br pz + 170 -0.141486 5 Br pz 218 -0.141486 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.382261D-01 Symmetry=eu + MO Center= -1.2D-13, -1.6D-13, 6.8D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.225136 5 Br pz 272 -0.225136 7 Br pz + 128 0.213838 4 Br pz 320 0.213838 8 Br pz + 170 0.154662 5 Br pz 266 0.154662 7 Br pz + 122 -0.146901 4 Br pz 314 -0.146901 8 Br pz + 173 -0.142305 5 Br pz 269 -0.142305 7 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.382261D-01 Symmetry=eu + MO Center= 2.9D-14, -4.4D-14, 6.7D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.253442 3 Br pz 224 0.253442 6 Br pz + 74 -0.174108 3 Br pz 218 -0.174108 6 Br pz + 77 0.160197 3 Br pz 221 0.160197 6 Br pz + 83 0.144214 3 Br pz 227 0.144214 6 Br pz + 128 -0.136505 4 Br pz 320 -0.136505 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.342371D-01 Symmetry=eu + MO Center= 5.3D-14, 6.7D-14, 1.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.186618 3 Br py 223 0.186618 6 Br py + 78 0.177485 3 Br px 222 0.177485 6 Br px + 127 0.164947 4 Br py 319 0.164947 8 Br py + 174 0.146861 5 Br px 270 0.146861 7 Br px + 73 -0.130250 3 Br py 217 -0.130250 6 Br py + + Vector 107 Occ=2.000000D+00 E=-3.342371D-01 Symmetry=eu + MO Center= -7.2D-15, -2.4D-14, 2.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.204299 5 Br px 270 -0.204299 7 Br px + 127 0.189997 4 Br py 319 0.189997 8 Br py + 168 0.142465 5 Br px 264 0.142465 7 Br px + 121 -0.132468 4 Br py 171 -0.132027 5 Br px + 267 -0.132027 7 Br px 313 -0.132468 8 Br py + + Vector 108 Occ=2.000000D+00 E=-3.144003D-01 Symmetry=a1u + MO Center= 4.6D-15, -8.0D-15, -1.1D-16, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219369 4 Br py 174 0.219369 5 Br px + 270 0.219369 7 Br px 319 0.219369 8 Br py + 78 -0.160589 3 Br px 79 -0.160589 3 Br py + 222 -0.160589 6 Br px 223 -0.160589 6 Br py + 121 -0.149266 4 Br py 168 -0.149266 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.962198D-01 Symmetry=eg + MO Center= 5.3D-15, -9.2D-15, 1.8D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.244858 5 Br pz 272 -0.244858 7 Br pz + 170 -0.166460 5 Br pz 266 0.166460 7 Br pz + 79 0.156136 3 Br py 127 0.156680 4 Br py + 319 -0.156680 8 Br py 173 0.155365 5 Br pz + 223 -0.156136 6 Br py 175 0.154986 5 Br py + + Vector 110 Occ=2.000000D+00 E=-2.962198D-01 Symmetry=eg + MO Center= -3.3D-14, 4.7D-15, -6.9D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 -0.219220 4 Br pz 320 0.219220 8 Br pz + 80 0.204887 3 Br pz 224 -0.204887 6 Br pz + 174 0.156882 5 Br px 270 -0.156882 7 Br px + 78 0.155732 3 Br px 126 0.155188 4 Br px + 222 -0.155732 6 Br px 318 -0.155188 8 Br px + + Vector 111 Occ=2.000000D+00 E=-2.923800D-01 Symmetry=a2g + MO Center= 1.7D-14, 2.6D-14, 7.8D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229417 4 Br py 174 0.229417 5 Br px + 270 -0.229417 7 Br px 319 -0.229417 8 Br py + 78 -0.167945 3 Br px 79 -0.167945 3 Br py + 222 0.167945 6 Br px 223 0.167945 6 Br py + 121 -0.155284 4 Br py 168 -0.155284 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.031177D-02 Symmetry=a1g + MO Center= -2.0D-13, -6.9D-14, -1.7D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.448690 1 C s 35 0.448690 2 C s + 129 0.204296 4 Br px 178 -0.204296 5 Br py + 274 0.204296 7 Br py 321 -0.204296 8 Br px + 8 0.176029 1 C pz 39 -0.176029 2 C pz + 11 0.166609 1 C pz 42 -0.166609 2 C pz + + Vector 113 Occ=0.000000D+00 E=-6.556662D-02 Symmetry=a2u + MO Center= -3.9D-14, 4.8D-15, 1.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.457647 1 C s 35 -0.457647 2 C s + 5 0.418698 1 C s 36 -0.418698 2 C s + 129 0.242288 4 Br px 178 -0.242288 5 Br py + 274 -0.242288 7 Br py 321 0.242288 8 Br px + 3 0.193617 1 C s 34 -0.193617 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.556093D-02 Symmetry=eu + MO Center= 7.9D-14, 1.1D-13, -2.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.259222 5 Br py 274 0.259222 7 Br py + 129 0.247013 4 Br px 321 0.247013 8 Br px + 164 0.233239 5 Br s 260 -0.233239 7 Br s + 116 -0.219703 4 Br s 308 0.219703 8 Br s + 13 0.211448 1 C py 44 0.211448 2 C py + + Vector 115 Occ=0.000000D+00 E=-5.556093D-02 Symmetry=eu + MO Center= 5.4D-14, -7.3D-14, -5.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.261506 3 Br s 212 -0.261506 6 Br s + 12 0.211448 1 C px 43 0.211448 2 C px + 82 -0.207092 3 Br py 226 -0.207092 6 Br py + 81 0.200185 3 Br px 225 0.200185 6 Br px + 13 -0.190636 1 C py 44 -0.190636 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.015190D-02 Symmetry=eg + MO Center= -5.0D-14, -1.1D-13, 1.3D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.734225 1 C py 44 -0.734225 2 C py + 164 0.412063 5 Br s 260 0.412063 7 Br s + 68 -0.404141 3 Br s 212 -0.404141 6 Br s + 178 0.307333 5 Br py 274 -0.307333 7 Br py + 81 -0.305263 3 Br px 225 0.305263 6 Br px + + Vector 117 Occ=0.000000D+00 E= 1.015190D-02 Symmetry=eg + MO Center= 2.1D-14, 9.8D-15, 5.2D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.734225 1 C px 43 -0.734225 2 C px + 116 -0.471235 4 Br s 308 -0.471235 8 Br s + 129 0.377429 4 Br px 321 -0.377429 8 Br px + 6 0.275301 1 C px 9 0.274286 1 C px + 37 -0.275301 2 C px 40 -0.274286 2 C px + + Vector 118 Occ=0.000000D+00 E= 8.129873D-02 Symmetry=a2u + MO Center= -1.7D-13, 1.1D-13, -1.0D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.545383 1 C s 36 -5.545383 2 C s + 14 -3.058355 1 C pz 45 -3.058355 2 C pz + 83 0.333563 3 Br pz 131 0.333563 4 Br pz + 179 0.333563 5 Br pz 227 0.333563 6 Br pz + 275 0.333563 7 Br pz 323 0.333563 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.708573D-02 Symmetry=a1g + MO Center= -3.3D-15, -1.0D-15, 1.3D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.033765 1 C s 36 3.033765 2 C s + 14 1.052557 1 C pz 45 -1.052557 2 C pz + 68 -0.918462 3 Br s 116 -0.918462 4 Br s + 164 -0.918462 5 Br s 212 -0.918462 6 Br s + 260 -0.918462 7 Br s 308 -0.918462 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511790D-01 Symmetry=eu + MO Center= -2.5D-14, 3.8D-15, -1.1D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.775822 5 Br py 274 0.775822 7 Br py + 129 0.761147 4 Br px 321 0.761147 8 Br px + 164 0.712598 5 Br s 260 -0.712598 7 Br s + 116 -0.701096 4 Br s 308 0.701096 8 Br s + 13 0.560107 1 C py 44 0.560107 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.511790D-01 Symmetry=eu + MO Center= 1.6D-13, -6.1D-13, -5.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.816197 3 Br s 212 -0.816197 6 Br s + 81 0.680366 3 Br px 225 0.680366 6 Br px + 82 -0.675229 3 Br py 226 -0.675229 6 Br py + 12 0.560107 1 C px 43 0.560107 2 C px + 13 -0.544541 1 C py 44 -0.544541 2 C py + + Vector 122 Occ=0.000000D+00 E= 1.513220D-01 Symmetry=a2u + MO Center= -1.6D-15, 5.9D-15, -6.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.311086 1 C s 36 -3.311086 2 C s + 68 -0.618021 3 Br s 116 -0.618021 4 Br s + 164 -0.618021 5 Br s 212 0.618021 6 Br s + 260 0.618021 7 Br s 308 0.618021 8 Br s + 83 0.529557 3 Br pz 131 0.529557 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.730633D-01 Symmetry=eg + MO Center= -1.2D-14, 5.4D-13, 4.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.751464 1 C px 43 -1.751464 2 C px + 116 -0.921985 4 Br s 308 -0.921985 8 Br s + 129 0.835733 4 Br px 321 -0.835733 8 Br px + 68 0.676460 3 Br s 212 0.676460 6 Br s + 82 -0.586477 3 Br py 226 0.586477 6 Br py + + Vector 124 Occ=0.000000D+00 E= 1.730633D-01 Symmetry=eg + MO Center= -4.6D-13, -1.4D-13, -2.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.751464 1 C py 44 -1.751464 2 C py + 164 0.922863 5 Br s 260 0.922863 7 Br s + 178 0.836773 5 Br py 274 -0.836773 7 Br py + 68 -0.674063 3 Br s 212 -0.674063 6 Br s + 81 -0.585309 3 Br px 225 0.585309 6 Br px + + Vector 125 Occ=0.000000D+00 E= 1.930639D-01 Symmetry=a1g + MO Center= -1.2D-13, -1.5D-13, 5.2D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.596535 1 C pz 45 -1.596535 2 C pz + 5 -0.913553 1 C s 36 -0.913553 2 C s + 4 0.853699 1 C s 35 0.853699 2 C s + 83 -0.671443 3 Br pz 131 -0.671443 4 Br pz + 179 -0.671443 5 Br pz 227 0.671443 6 Br pz + + Vector 126 Occ=0.000000D+00 E= 1.934799D-01 Symmetry=eg + MO Center= -6.9D-12, -4.7D-12, -4.0D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.720919 1 C px 43 -1.720919 2 C px + 13 1.155095 1 C py 44 -1.155095 2 C py + 116 -0.674826 4 Br s 308 -0.674826 8 Br s + 164 0.537160 5 Br s 260 0.537160 7 Br s + 81 -0.413845 3 Br px 225 0.413845 6 Br px + + Vector 127 Occ=0.000000D+00 E= 1.934799D-01 Symmetry=eg + MO Center= -6.8D-12, 9.7D-12, -8.2D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.720919 1 C py 44 -1.720919 2 C py + 12 -1.155095 1 C px 43 1.155095 2 C px + 68 -0.699740 3 Br s 212 -0.699740 6 Br s + 130 -0.523510 4 Br py 322 0.523510 8 Br py + 164 0.469092 5 Br s 260 0.469092 7 Br s + + Vector 128 Occ=0.000000D+00 E= 1.936191D-01 Symmetry=a2u + MO Center= 1.3D-11, -5.2D-12, -1.1D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.252039 1 C s 36 -6.252039 2 C s + 14 -2.061861 1 C pz 45 -2.061861 2 C pz + 4 -1.007383 1 C s 35 1.007383 2 C s + 68 -0.369636 3 Br s 116 -0.369636 4 Br s + 164 -0.369636 5 Br s 212 0.369636 6 Br s + + Vector 129 Occ=0.000000D+00 E= 2.116179D-01 Symmetry=eu + MO Center= -1.2D-13, -1.1D-13, -3.2D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.700638 1 C py 44 0.700638 2 C py + 12 0.636109 1 C px 43 0.636109 2 C px + 164 0.408053 5 Br s 260 -0.408053 7 Br s + 116 -0.385924 4 Br s 308 0.385924 8 Br s + 82 -0.284495 3 Br py 226 -0.284495 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.116179D-01 Symmetry=eu + MO Center= -1.2D-13, -5.6D-14, -2.0D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.700638 1 C px 43 0.700638 2 C px + 13 -0.636109 1 C py 44 -0.636109 2 C py + 68 0.458403 3 Br s 212 -0.458403 6 Br s + 177 -0.310002 5 Br px 273 -0.310002 7 Br px + 130 0.286889 4 Br py 322 0.286889 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.261495D-01 Symmetry=a1g + MO Center= -2.4D-13, -8.0D-15, 4.9D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.247169 4 Br px 178 -0.247169 5 Br py + 274 0.247169 7 Br py 321 -0.247169 8 Br px + 83 -0.243924 3 Br pz 131 -0.243924 4 Br pz + 179 -0.243924 5 Br pz 227 0.243924 6 Br pz + 275 0.243924 7 Br pz 323 0.243924 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384789D-01 Symmetry=eg + MO Center= -3.4D-13, 1.2D-13, -5.3D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.401293 1 C px 43 -0.401293 2 C px + 131 0.346083 4 Br pz 323 -0.346083 8 Br pz + 174 -0.303407 5 Br px 270 0.303407 7 Br px + 177 0.285163 5 Br px 273 -0.285163 7 Br px + 79 -0.282282 3 Br py 223 0.282282 6 Br py + + Vector 133 Occ=0.000000D+00 E= 2.384789D-01 Symmetry=eg + MO Center= 3.5D-13, -4.1D-13, -1.7D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.401293 1 C py 44 -0.401293 2 C py + 127 -0.396585 4 Br py 319 0.396585 8 Br py + 83 0.330324 3 Br pz 227 -0.330324 6 Br pz + 130 0.326037 4 Br py 322 -0.326037 8 Br py + 179 -0.269109 5 Br pz 275 0.269109 7 Br pz + + Vector 134 Occ=0.000000D+00 E= 2.405604D-01 Symmetry=eu + MO Center= -7.6D-13, -1.2D-13, 7.4D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.482422 1 C px 43 0.482422 2 C px + 13 -0.436148 1 C py 44 -0.436148 2 C py + 177 -0.412979 5 Br px 273 -0.412979 7 Br px + 68 0.399214 3 Br s 212 -0.399214 6 Br s + 130 0.394214 4 Br py 322 0.394214 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.405604D-01 Symmetry=eu + MO Center= -1.9D-13, 7.8D-14, 4.6D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.482422 1 C py 44 0.482422 2 C py + 12 0.436148 1 C px 43 0.436148 2 C px + 164 0.355785 5 Br s 260 -0.355785 7 Br s + 116 -0.335674 4 Br s 308 0.335674 8 Br s + 81 -0.329617 3 Br px 225 -0.329617 6 Br px + + Vector 136 Occ=0.000000D+00 E= 2.514590D-01 Symmetry=eu + MO Center= -2.8D-13, -4.8D-13, 1.8D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.797675 5 Br pz 275 0.797675 7 Br pz + 131 -0.752521 4 Br pz 323 -0.752521 8 Br pz + 13 -0.715084 1 C py 44 -0.715084 2 C py + 12 -0.646397 1 C px 43 -0.646397 2 C px + 164 -0.569845 5 Br s 260 0.569845 7 Br s + + Vector 137 Occ=0.000000D+00 E= 2.514590D-01 Symmetry=eu + MO Center= -6.4D-13, 3.4D-13, -6.1D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.895006 3 Br pz 227 0.895006 6 Br pz + 12 -0.715084 1 C px 43 -0.715084 2 C px + 13 0.646397 1 C py 44 0.646397 2 C py + 68 -0.639377 3 Br s 212 0.639377 6 Br s + 80 -0.498270 3 Br pz 224 -0.498270 6 Br pz + + Vector 138 Occ=0.000000D+00 E= 2.619626D-01 Symmetry=a1u + MO Center= 2.2D-13, 1.6D-13, -1.2D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.556614 4 Br py 177 0.556614 5 Br px + 273 0.556614 7 Br px 322 0.556614 8 Br py + 81 -0.407470 3 Br px 82 -0.407470 3 Br py + 225 -0.407470 6 Br px 226 -0.407470 6 Br py + 127 -0.396836 4 Br py 174 -0.396836 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.697218D-01 Symmetry=eu + MO Center= -1.3D-13, 4.2D-15, -1.0D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.710107 1 C py 44 0.710107 2 C py + 12 0.641467 1 C px 43 0.641467 2 C px + 164 0.630036 5 Br s 260 -0.630036 7 Br s + 116 -0.594142 4 Br s 178 0.596578 5 Br py + 274 0.596578 7 Br py 308 0.594142 8 Br s + + Vector 140 Occ=0.000000D+00 E= 2.697218D-01 Symmetry=eu + MO Center= -1.4D-13, -1.9D-13, -1.5D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 -0.715242 5 Br px 273 -0.715242 7 Br px + 12 0.710107 1 C px 43 0.710107 2 C px + 68 0.706779 3 Br s 212 -0.706779 6 Br s + 130 0.691895 4 Br py 322 0.691895 8 Br py + 13 -0.641467 1 C py 44 -0.641467 2 C py + + Vector 141 Occ=0.000000D+00 E= 2.709000D-01 Symmetry=eg + MO Center= -7.5D-13, 9.2D-13, 1.8D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.369780 1 C py 44 -1.369780 2 C py + 164 0.780376 5 Br s 260 0.780376 7 Br s + 178 0.571043 5 Br py 274 -0.571043 7 Br py + 81 -0.475670 3 Br px 225 0.475670 6 Br px + 68 -0.394669 3 Br s 212 -0.394669 6 Br s + + Vector 142 Occ=0.000000D+00 E= 2.709000D-01 Symmetry=eg + MO Center= -6.1D-13, -9.2D-13, 8.2D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.369780 1 C px 43 -1.369780 2 C px + 116 -0.678413 4 Br s 308 -0.678413 8 Br s + 68 0.673238 3 Br s 212 0.673238 6 Br s + 82 -0.515861 3 Br py 226 0.515861 6 Br py + 129 0.441721 4 Br px 321 -0.441721 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.765172D-01 Symmetry=a2u + MO Center= 1.0D-12, -4.6D-13, -3.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.868582 1 C s 36 -1.868582 2 C s + 14 1.208586 1 C pz 45 1.208586 2 C pz + 129 0.812036 4 Br px 178 -0.812036 5 Br py + 274 -0.812036 7 Br py 321 0.812036 8 Br px + 4 -0.720126 1 C s 35 0.720126 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.911638D-01 Symmetry=a1u + MO Center= 1.2D-12, 1.7D-12, -2.3D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.351551 4 Br d -1 198 -0.351551 5 Br d 1 + 294 0.351551 7 Br d 1 340 -0.351551 8 Br d -1 + 100 -0.257353 3 Br d -1 102 0.257353 3 Br d 1 + 244 0.257353 6 Br d -1 246 -0.257353 6 Br d 1 + 130 0.254753 4 Br py 177 0.254753 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.963592D-01 Symmetry=eg + MO Center= -1.3D-13, -1.1D-12, 2.9D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.689713 4 Br pz 323 -0.689713 8 Br pz + 83 -0.602922 3 Br pz 227 0.602922 6 Br pz + 129 -0.540325 4 Br px 321 0.540325 8 Br px + 81 -0.536067 3 Br px 225 0.536067 6 Br px + 177 -0.528898 5 Br px 273 0.528898 7 Br px + + Vector 146 Occ=0.000000D+00 E= 2.963592D-01 Symmetry=eg + MO Center= 4.8D-13, 2.5D-13, -6.0D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.746304 5 Br pz 275 -0.746304 7 Br pz + 178 0.541295 5 Br py 274 -0.541295 7 Br py + 82 0.534126 3 Br py 226 -0.534126 6 Br py + 130 0.529868 4 Br py 322 -0.529868 8 Br py + 83 -0.448315 3 Br pz 227 0.448315 6 Br pz + + Vector 147 Occ=0.000000D+00 E= 3.006543D-01 Symmetry=a2g + MO Center= 3.4D-13, 3.3D-13, 2.1D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.757515 4 Br py 177 0.757515 5 Br px + 273 -0.757515 7 Br px 322 -0.757515 8 Br py + 81 -0.554539 3 Br px 82 -0.554539 3 Br py + 225 0.554539 6 Br px 226 0.554539 6 Br py + 127 -0.443407 4 Br py 174 -0.443407 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.295023D-01 Symmetry=a1g + MO Center= -7.0D-13, -1.1D-13, -3.2D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.435981 1 C pz 45 -0.435981 2 C pz + 129 0.383901 4 Br px 178 -0.383901 5 Br py + 274 0.383901 7 Br py 321 -0.383901 8 Br px + 126 -0.354375 4 Br px 175 0.354375 5 Br py + 271 -0.354375 7 Br py 318 0.354375 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.353612D-01 Symmetry=a1g + MO Center= -4.8D-14, -5.8D-14, -4.8D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.642776 1 C pz 45 -0.642776 2 C pz + 83 -0.433595 3 Br pz 131 -0.433595 4 Br pz + 179 -0.433595 5 Br pz 227 0.433595 6 Br pz + 275 0.433595 7 Br pz 323 0.433595 8 Br pz + 101 0.316668 3 Br d 0 149 0.316668 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.455662D-01 Symmetry=a2u + MO Center= 2.4D-13, -1.6D-13, 1.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.252173 1 C pz 45 -3.252173 2 C pz + 5 3.032122 1 C s 36 -3.032122 2 C s + 4 0.565261 1 C s 35 -0.565261 2 C s + 83 0.506857 3 Br pz 131 0.506857 4 Br pz + 179 0.506857 5 Br pz 227 0.506857 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.674141D-01 Symmetry=eu + MO Center= -4.2D-12, 2.1D-12, -6.7D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.303592 5 Br d 2 295 -0.303592 7 Br d 2 + 197 -0.293516 5 Br d 0 293 0.293516 7 Br d 0 + 151 0.288607 4 Br d 2 343 -0.288607 8 Br d 2 + 149 0.278657 4 Br d 0 341 -0.278657 8 Br d 0 + 196 -0.269145 5 Br d -1 292 0.269145 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.674141D-01 Symmetry=eu + MO Center= -7.1D-13, -4.1D-12, -3.4D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392276 3 Br d -2 243 -0.392276 6 Br d -2 + 101 -0.330344 3 Br d 0 245 0.330344 6 Br d 0 + 100 0.218323 3 Br d -1 244 -0.218323 6 Br d -1 + 102 0.215045 3 Br d 1 246 -0.215045 6 Br d 1 + 151 0.179900 4 Br d 2 343 -0.179900 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.753756D-01 Symmetry=eg + MO Center= 5.8D-12, 2.3D-12, 1.0D-11, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.144956 1 C px 43 -1.144956 2 C px + 116 -0.448811 4 Br s 308 -0.448811 8 Br s + 150 -0.398340 4 Br d 1 342 -0.398340 8 Br d 1 + 131 -0.347459 4 Br pz 323 0.347459 8 Br pz + 177 -0.344043 5 Br px 273 0.344043 7 Br px + + Vector 154 Occ=0.000000D+00 E= 3.753756D-01 Symmetry=eg + MO Center= 1.6D-14, 4.7D-14, -1.2D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.144956 1 C py 44 -1.144956 2 C py + 130 -0.397149 4 Br py 322 0.397149 8 Br py + 164 0.392624 5 Br s 260 0.392624 7 Br s + 68 -0.384740 3 Br s 212 -0.384740 6 Br s + 196 0.364790 5 Br d -1 292 0.364790 7 Br d -1 + + Vector 155 Occ=0.000000D+00 E= 4.424322D-01 Symmetry=a2g + MO Center= -5.0D-13, -2.3D-13, 2.5D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.380073 4 Br d -1 198 -0.380073 5 Br d 1 + 294 -0.380073 7 Br d 1 340 0.380073 8 Br d -1 + 100 -0.278233 3 Br d -1 102 0.278233 3 Br d 1 + 244 -0.278233 6 Br d -1 246 0.278233 6 Br d 1 + 103 -0.221375 3 Br d 2 247 -0.221375 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.775859D-01 Symmetry=eg + MO Center= -2.0D-12, -2.7D-12, -5.7D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 -0.494058 3 Br d -2 243 -0.494058 6 Br d -2 + 12 0.489676 1 C px 43 -0.489676 2 C px + 9 0.474756 1 C px 40 -0.474756 2 C px + 147 -0.373986 4 Br d -2 339 -0.373986 8 Br d -2 + 195 -0.337365 5 Br d -2 291 -0.337365 7 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.775859D-01 Symmetry=eg + MO Center= -2.5D-12, 5.2D-13, -4.3D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.489676 1 C py 44 -0.489676 2 C py + 10 0.474756 1 C py 41 -0.474756 2 C py + 199 -0.466241 5 Br d 2 295 -0.466241 7 Br d 2 + 151 -0.429620 4 Br d 2 343 -0.429620 8 Br d 2 + 196 -0.379475 5 Br d -1 292 -0.379475 7 Br d -1 + + Vector 158 Occ=0.000000D+00 E= 4.929716D-01 Symmetry=eu + MO Center= 2.2D-12, -1.4D-12, 5.3D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.562669 1 C py 44 0.562669 2 C py + 196 -0.531116 5 Br d -1 292 0.531116 7 Br d -1 + 164 0.516916 5 Br s 260 -0.516916 7 Br s + 12 0.506518 1 C px 43 0.506518 2 C px + 150 0.501405 4 Br d 1 342 -0.501405 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.929716D-01 Symmetry=eu + MO Center= -1.1D-12, 2.8D-12, 4.3D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.579318 3 Br s 212 -0.579318 6 Br s + 12 0.562669 1 C px 43 0.562669 2 C px + 13 -0.506518 1 C py 44 -0.506518 2 C py + 83 -0.448328 3 Br pz 227 -0.448328 6 Br pz + 99 -0.433458 3 Br d -2 100 0.432722 3 Br d -1 + + Vector 160 Occ=0.000000D+00 E= 5.164833D-01 Symmetry=eu + MO Center= 1.6D-13, 3.0D-13, 2.1D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.545745 3 Br pz 227 0.545745 6 Br pz + 130 0.470537 4 Br py 322 0.470537 8 Br py + 177 -0.463847 5 Br px 273 -0.463847 7 Br px + 148 -0.456701 4 Br d -1 340 0.456701 8 Br d -1 + 198 -0.445870 5 Br d 1 294 0.445870 7 Br d 1 + + Vector 161 Occ=0.000000D+00 E= 5.164833D-01 Symmetry=eu + MO Center= -1.9D-13, -4.2D-13, 4.8D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.478017 4 Br pz 323 0.478017 8 Br pz + 179 -0.467241 5 Br pz 275 -0.467241 7 Br pz + 100 -0.385853 3 Br d -1 102 0.387135 3 Br d 1 + 244 0.385853 6 Br d -1 246 -0.387135 6 Br d 1 + 82 0.362880 3 Br py 226 0.362880 6 Br py + + Vector 162 Occ=0.000000D+00 E= 5.357786D-01 Symmetry=a1g + MO Center= 1.3D-12, 1.0D-13, -5.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.157246 1 C s 35 2.157246 2 C s + 5 -1.171327 1 C s 36 -1.171327 2 C s + 99 0.417887 3 Br d -2 243 0.417887 6 Br d -2 + 151 -0.361901 4 Br d 2 199 0.361901 5 Br d 2 + 295 0.361901 7 Br d 2 343 -0.361901 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.372967D-01 Symmetry=a2u + MO Center= 9.9D-13, 1.9D-13, 5.0D-11, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.476055 1 C s 35 -1.476055 2 C s + 5 -0.765774 1 C s 36 0.765774 2 C s + 99 0.462112 3 Br d -2 243 -0.462112 6 Br d -2 + 151 -0.400201 4 Br d 2 199 0.400201 5 Br d 2 + 295 -0.400201 7 Br d 2 343 0.400201 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.624679D-01 Symmetry=a1u + MO Center= -7.0D-13, -2.7D-13, -1.6D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612866 4 Br py 177 0.612866 5 Br px + 273 0.612866 7 Br px 322 0.612866 8 Br py + 103 -0.500647 3 Br d 2 247 0.500647 6 Br d 2 + 81 -0.448649 3 Br px 82 -0.448649 3 Br py + 225 -0.448649 6 Br px 226 -0.448649 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.818871D-01 Symmetry=eg + MO Center= -6.4D-13, -4.7D-13, -1.7D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.947726 4 Br pz 323 -0.947726 8 Br pz + 179 -0.702769 5 Br pz 275 0.702769 7 Br pz + 81 -0.550679 3 Br px 177 -0.549884 5 Br px + 225 0.550679 6 Br px 273 0.549884 7 Br px + 149 -0.496501 4 Br d 0 341 -0.496501 8 Br d 0 + + Vector 166 Occ=0.000000D+00 E= 5.818871D-01 Symmetry=eg + MO Center= 1.1D-12, 8.0D-13, -1.5D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.952913 3 Br pz 227 -0.952913 6 Br pz + 179 -0.688596 5 Br pz 275 0.688596 7 Br pz + 130 -0.572797 4 Br py 322 0.572797 8 Br py + 82 -0.504854 3 Br py 178 -0.505649 5 Br py + 226 0.504854 6 Br py 274 0.505649 7 Br py + + Vector 167 Occ=0.000000D+00 E= 6.003054D-01 Symmetry=a2g + MO Center= 1.8D-13, 7.9D-14, 1.9D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909094 4 Br py 177 0.909094 5 Br px + 273 -0.909094 7 Br px 322 -0.909094 8 Br py + 81 -0.665503 3 Br px 82 -0.665503 3 Br py + 225 0.665503 6 Br px 226 0.665503 6 Br py + 103 -0.487710 3 Br d 2 247 -0.487710 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.654619D-01 Symmetry=a2u + MO Center= 3.7D-13, -1.8D-14, -2.6D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.998472 1 C s 36 -18.998472 2 C s + 14 -11.247324 1 C pz 45 -11.247324 2 C pz + 83 0.895083 3 Br pz 131 0.895083 4 Br pz + 179 0.895083 5 Br pz 227 0.895083 6 Br pz + 275 0.895083 7 Br pz 323 0.895083 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.099412D-01 Symmetry=eu + MO Center= 3.0D-13, 2.3D-13, 4.3D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.840868 1 C px 43 1.840868 2 C px + 13 -1.695278 1 C py 44 -1.695278 2 C py + 68 0.878583 3 Br s 212 -0.878583 6 Br s + 101 0.637461 3 Br d 0 245 -0.637461 6 Br d 0 + 9 -0.622225 1 C px 40 -0.622225 2 C px + + Vector 170 Occ=0.000000D+00 E= 7.099412D-01 Symmetry=eu + MO Center= 4.7D-13, 2.0D-14, 5.3D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.840868 1 C py 44 1.840868 2 C py + 12 1.695278 1 C px 43 1.695278 2 C px + 164 0.778962 5 Br s 260 -0.778962 7 Br s + 116 -0.742789 4 Br s 308 0.742789 8 Br s + 10 -0.622225 1 C py 41 -0.622225 2 C py + + Vector 171 Occ=0.000000D+00 E= 7.208744D-01 Symmetry=a2u + MO Center= -1.7D-11, 9.7D-12, -1.9D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.296646 1 C s 36 -16.296646 2 C s + 4 -3.896215 1 C s 35 3.896215 2 C s + 14 -3.732068 1 C pz 45 -3.732068 2 C pz + 68 -1.329675 3 Br s 116 -1.329675 4 Br s + 164 -1.329675 5 Br s 212 1.329675 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.242396D-01 Symmetry=eg + MO Center= 2.7D-13, -1.9D-13, 9.8D-14, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.227877 1 C py 44 -7.227877 2 C py + 12 3.597454 1 C px 43 -3.597454 2 C px + 164 2.833050 5 Br s 260 2.833050 7 Br s + 116 -1.913929 4 Br s 308 -1.913929 8 Br s + 68 -0.919121 3 Br s 175 0.921264 5 Br py + + Vector 173 Occ=0.000000D+00 E= 7.242396D-01 Symmetry=eg + MO Center= 1.8D-11, -8.9D-12, -1.0D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.227877 1 C px 43 -7.227877 2 C px + 13 -3.597454 1 C py 44 3.597454 2 C py + 68 2.740669 3 Br s 212 2.740669 6 Br s + 116 -2.166317 4 Br s 308 -2.166317 8 Br s + 177 -0.898451 5 Br px 273 0.898451 7 Br px + + Vector 174 Occ=0.000000D+00 E= 7.381280D-01 Symmetry=a1g + MO Center= 2.2D-13, 1.2D-14, 4.6D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.234479 1 C pz 45 -5.234479 2 C pz + 4 1.923464 1 C s 35 1.923464 2 C s + 83 -0.895883 3 Br pz 131 -0.895883 4 Br pz + 179 -0.895883 5 Br pz 227 0.895883 6 Br pz + 275 0.895883 7 Br pz 323 0.895883 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.095658D-01 Symmetry=eg + MO Center= -4.2D-13, -2.5D-14, -1.0D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.518518 1 C py 44 -3.518518 2 C py + 12 -1.422284 1 C px 43 1.422284 2 C px + 68 -1.418393 3 Br s 212 -1.418393 6 Br s + 164 1.230354 5 Br s 260 1.230354 7 Br s + 20 0.662245 1 C d -2 51 0.662245 2 C d -2 + + Vector 176 Occ=0.000000D+00 E= 8.095658D-01 Symmetry=eg + MO Center= 3.0D-13, 1.2D-14, -3.1D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.518518 1 C px 43 -3.518518 2 C px + 116 -1.529255 4 Br s 308 -1.529255 8 Br s + 13 1.422284 1 C py 44 -1.422284 2 C py + 164 0.927473 5 Br s 260 0.927473 7 Br s + 24 -0.662245 1 C d 2 55 -0.662245 2 C d 2 + + Vector 177 Occ=0.000000D+00 E= 8.372991D-01 Symmetry=eu + MO Center= 3.7D-13, -2.4D-14, 5.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.866446 1 C px 43 0.866446 2 C px + 13 -0.752289 1 C py 44 -0.752289 2 C py + 23 -0.517612 1 C d 1 54 0.517612 2 C d 1 + 21 -0.449414 1 C d -1 52 0.449414 2 C d -1 + 67 0.429300 3 Br s 211 -0.429300 6 Br s + + Vector 178 Occ=0.000000D+00 E= 8.372991D-01 Symmetry=eu + MO Center= 1.1D-15, 3.1D-13, 2.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.866446 1 C py 44 0.866446 2 C py + 12 0.752289 1 C px 43 0.752289 2 C px + 21 0.517612 1 C d -1 52 -0.517612 2 C d -1 + 103 -0.468284 3 Br d 2 247 0.468284 6 Br d 2 + 23 -0.449414 1 C d 1 54 0.449414 2 C d 1 + + Vector 179 Occ=0.000000D+00 E= 8.630558D-01 Symmetry=a1g + MO Center= -1.3D-14, -6.9D-14, -4.7D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.385768 1 C pz 45 -1.385768 2 C pz + 4 1.371683 1 C s 35 1.371683 2 C s + 22 -0.949779 1 C d 0 53 -0.949779 2 C d 0 + 68 -0.681735 3 Br s 116 -0.681735 4 Br s + 164 -0.681735 5 Br s 212 -0.681735 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.125025D-01 Symmetry=eu + MO Center= -4.5D-13, 1.6D-13, 3.2D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.943181 1 C d -2 51 -0.943181 2 C d -2 + 78 0.463861 3 Br px 222 0.463861 6 Br px + 79 -0.454356 3 Br py 223 -0.454356 6 Br py + 67 0.448785 3 Br s 211 -0.448785 6 Br s + 126 0.369977 4 Br px 318 0.369977 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.125025D-01 Symmetry=eu + MO Center= 1.8D-13, 3.6D-15, 1.2D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943181 1 C d 2 55 -0.943181 2 C d 2 + 175 0.543107 5 Br py 271 0.543107 7 Br py + 126 0.508560 4 Br px 318 0.508560 8 Br px + 163 0.399942 5 Br s 259 -0.399942 7 Br s + 115 -0.377376 4 Br s 307 0.377376 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.293852D-01 Symmetry=eg + MO Center= -3.1D-14, 1.7D-13, 1.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.075515 4 Br s 308 2.075515 8 Br s + 164 -1.863632 5 Br s 260 -1.863632 7 Br s + 12 -1.420586 1 C px 43 1.420586 2 C px + 115 -1.400581 4 Br s 307 -1.400581 8 Br s + 163 1.257600 5 Br s 259 1.257600 7 Br s + + Vector 183 Occ=0.000000D+00 E= 9.293852D-01 Symmetry=eg + MO Center= 1.5D-14, -3.5D-13, -3.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.274268 3 Br s 212 2.274268 6 Br s + 67 -1.534702 3 Br s 211 -1.534702 6 Br s + 13 -1.420586 1 C py 44 1.420586 2 C py + 164 -1.320630 5 Br s 260 -1.320630 7 Br s + 12 1.178446 1 C px 43 -1.178446 2 C px + + Vector 184 Occ=0.000000D+00 E= 9.724818D-01 Symmetry=a2u + MO Center= -4.2D-14, 2.9D-14, 4.8D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.880950 1 C s 36 -3.880950 2 C s + 4 3.286757 1 C s 35 -3.286757 2 C s + 11 -2.900575 1 C pz 42 -2.900575 2 C pz + 14 -2.529600 1 C pz 45 -2.529600 2 C pz + 22 2.200679 1 C d 0 53 -2.200679 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.002834D+00 Symmetry=a2u + MO Center= -1.1D-12, -4.0D-13, 1.6D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.947939 1 C s 36 -8.947939 2 C s + 68 -3.127427 3 Br s 116 -3.127427 4 Br s + 164 -3.127427 5 Br s 212 3.127427 6 Br s + 260 3.127427 7 Br s 308 3.127427 8 Br s + 67 1.617445 3 Br s 115 1.617445 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.047123D+00 Symmetry=a1g + MO Center= 3.5D-15, -6.7D-14, -1.5D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.590956 1 C s 36 4.590956 2 C s + 68 -2.499289 3 Br s 116 -2.499289 4 Br s + 164 -2.499289 5 Br s 212 -2.499289 6 Br s + 260 -2.499289 7 Br s 308 -2.499289 8 Br s + 67 1.471454 3 Br s 115 1.471454 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063466D+00 Symmetry=eu + MO Center= -4.5D-13, -8.7D-13, 1.3D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 4.550623 5 Br s 260 -4.550623 7 Br s + 13 3.615130 1 C py 44 3.615130 2 C py + 68 -2.868047 3 Br s 212 2.868047 6 Br s + 163 -2.226885 5 Br s 259 2.226885 7 Br s + 116 -1.682576 4 Br s 308 1.682576 8 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063466D+00 Symmetry=eu + MO Center= -3.0D-12, -2.4D-12, -4.7D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 4.283171 4 Br s 308 -4.283171 8 Br s + 12 -3.615130 1 C px 43 -3.615130 2 C px + 68 -3.598739 3 Br s 212 3.598739 6 Br s + 115 -2.096005 4 Br s 307 2.096005 8 Br s + 67 1.761073 3 Br s 211 -1.761073 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.084348D+00 Symmetry=eg + MO Center= 2.0D-12, 2.4D-12, 4.0D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.866436 1 C px 43 -2.866436 2 C px + 68 2.792300 3 Br s 212 2.792300 6 Br s + 116 -2.299841 4 Br s 308 -2.299841 8 Br s + 13 -1.306860 1 C py 44 1.306860 2 C py + 67 -1.267272 3 Br s 211 -1.267272 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.084348D+00 Symmetry=eg + MO Center= 2.4D-12, 9.6D-13, -3.1D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.939949 5 Br s 260 2.939949 7 Br s + 13 2.866436 1 C py 44 -2.866436 2 C py + 116 -1.896457 4 Br s 308 -1.896457 8 Br s + 163 -1.334282 5 Br s 259 -1.334282 7 Br s + 12 1.306860 1 C px 43 -1.306860 2 C px + + Vector 191 Occ=0.000000D+00 E= 1.248981D+00 Symmetry=a1g + MO Center= -4.8D-13, -1.6D-13, -1.2D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.997594 1 C s 36 0.997594 2 C s + 68 -0.765205 3 Br s 116 -0.765205 4 Br s + 164 -0.765205 5 Br s 212 -0.765205 6 Br s + 260 -0.765205 7 Br s 308 -0.765205 8 Br s + 4 0.721065 1 C s 35 0.721065 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.270554D+00 Symmetry=eg + MO Center= -2.2D-12, -4.4D-13, -1.9D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.702560 1 C px 40 -0.702560 2 C px + 116 -0.610677 4 Br s 308 -0.610677 8 Br s + 145 -0.518362 4 Br d 1 337 -0.518362 8 Br d 1 + 95 -0.476120 3 Br d -1 239 -0.476120 6 Br d -1 + 150 0.471489 4 Br d 1 342 0.471489 8 Br d 1 + + Vector 193 Occ=0.000000D+00 E= 1.270554D+00 Symmetry=eg + MO Center= -5.4D-13, -2.2D-13, -6.4D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.702560 1 C py 41 -0.702560 2 C py + 68 -0.561500 3 Br s 212 -0.561500 6 Br s + 143 -0.498252 4 Br d -1 164 0.496223 5 Br s + 260 0.496223 7 Br s 335 -0.498252 8 Br d -1 + 97 0.483880 3 Br d 1 241 0.483880 6 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.281845D+00 Symmetry=a1u + MO Center= -6.9D-13, -3.0D-13, -1.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.417503 3 Br d 2 242 -0.417503 6 Br d 2 + 143 0.383292 4 Br d -1 193 -0.383292 5 Br d 1 + 289 0.383292 7 Br d 1 335 -0.383292 8 Br d -1 + 142 0.361568 4 Br d -2 190 -0.361568 5 Br d -2 + 286 0.361568 7 Br d -2 334 -0.361568 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.282054D+00 Symmetry=a2u + MO Center= -5.4D-13, -1.6D-14, 1.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.589876 1 C s 35 -2.589876 2 C s + 5 -1.343289 1 C s 36 1.343289 2 C s + 11 -1.267324 1 C pz 42 -1.267324 2 C pz + 14 0.725994 1 C pz 45 0.725994 2 C pz + 22 0.630618 1 C d 0 53 -0.630618 2 C d 0 + + Vector 196 Occ=0.000000D+00 E= 1.300793D+00 Symmetry=eu + MO Center= -5.0D-13, -3.5D-14, -7.6D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.841797 5 Br s 260 -0.841797 7 Br s + 116 -0.794202 4 Br s 308 0.794202 8 Br s + 13 0.758698 1 C py 44 0.758698 2 C py + 12 0.685906 1 C px 43 0.685906 2 C px + 191 0.491394 5 Br d -1 287 -0.491394 7 Br d -1 + + Vector 197 Occ=0.000000D+00 E= 1.300793D+00 Symmetry=eu + MO Center= -2.8D-13, -5.3D-14, -7.1D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.944544 3 Br s 212 -0.944544 6 Br s + 12 0.758698 1 C px 43 0.758698 2 C px + 13 -0.685906 1 C py 44 -0.685906 2 C py + 116 -0.513490 4 Br s 308 0.513490 8 Br s + 96 -0.488116 3 Br d 0 240 0.488116 6 Br d 0 + + Vector 198 Occ=0.000000D+00 E= 1.302490D+00 Symmetry=eg + MO Center= -1.0D-10, -5.4D-11, -2.3D-10, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.915689 1 C px 43 -0.915689 2 C px + 116 -0.661770 4 Br s 308 -0.661770 8 Br s + 68 0.513712 3 Br s 212 0.513712 6 Br s + 146 -0.477201 4 Br d 2 338 -0.477201 8 Br d 2 + 193 0.438406 5 Br d 1 289 0.438406 7 Br d 1 + + Vector 199 Occ=0.000000D+00 E= 1.302490D+00 Symmetry=eg + MO Center= -2.2D-11, 1.5D-11, 1.3D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.915689 1 C py 44 -0.915689 2 C py + 164 0.678665 5 Br s 260 0.678665 7 Br s + 194 -0.486785 5 Br d 2 290 -0.486785 7 Br d 2 + 68 -0.467555 3 Br s 212 -0.467555 6 Br s + 143 -0.424043 4 Br d -1 335 -0.424043 8 Br d -1 + + Vector 200 Occ=0.000000D+00 E= 1.302504D+00 Symmetry=eu + MO Center= 1.0D-10, -1.5D-11, 1.7D-10, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.659869 5 Br s 260 0.659869 7 Br s + 116 0.622556 4 Br s 308 -0.622556 8 Br s + 10 -0.554724 1 C py 41 -0.554724 2 C py + 9 -0.501495 1 C px 40 -0.501495 2 C px + 98 -0.453855 3 Br d 2 242 0.453855 6 Br d 2 + + Vector 201 Occ=0.000000D+00 E= 1.302504D+00 Symmetry=eu + MO Center= 2.2D-11, 5.4D-11, 6.0D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.740408 3 Br s 212 -0.740408 6 Br s + 9 0.554724 1 C px 40 0.554724 2 C px + 10 -0.501495 1 C py 41 -0.501495 2 C py + 190 0.439881 5 Br d -2 286 -0.439881 7 Br d -2 + 142 0.437208 4 Br d -2 334 -0.437208 8 Br d -2 + + Vector 202 Occ=0.000000D+00 E= 1.324531D+00 Symmetry=a2g + MO Center= 7.3D-13, 1.5D-13, 8.6D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.545948 3 Br d 2 242 0.545948 6 Br d 2 + 103 -0.513882 3 Br d 2 247 -0.513882 6 Br d 2 + 142 0.472805 4 Br d -2 190 -0.472805 5 Br d -2 + 286 -0.472805 7 Br d -2 334 0.472805 8 Br d -2 + 147 -0.445035 4 Br d -2 195 0.445035 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.325931D+00 Symmetry=a1g + MO Center= -1.3D-14, -9.5D-14, -1.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.252135 1 C s 5 -1.250824 1 C s + 35 1.252135 2 C s 36 -1.250824 2 C s + 3 -0.650401 1 C s 34 -0.650401 2 C s + 68 0.460569 3 Br s 116 0.460569 4 Br s + 164 0.460569 5 Br s 212 0.460569 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333021D+00 Symmetry=eg + MO Center= -5.7D-13, -5.3D-13, 1.3D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.805828 1 C px 43 -0.805828 2 C px + 116 -0.625139 4 Br s 308 -0.625139 8 Br s + 68 0.558154 3 Br s 212 0.558154 6 Br s + 9 0.528804 1 C px 40 -0.528804 2 C px + 145 -0.468932 4 Br d 1 337 -0.468932 8 Br d 1 + + Vector 205 Occ=0.000000D+00 E= 1.333021D+00 Symmetry=eg + MO Center= -2.2D-12, -3.0D-13, 3.7D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.805828 1 C py 44 -0.805828 2 C py + 164 0.683175 5 Br s 260 0.683175 7 Br s + 10 0.528804 1 C py 41 -0.528804 2 C py + 196 -0.475023 5 Br d -1 292 -0.475023 7 Br d -1 + 191 0.470785 5 Br d -1 287 0.470785 7 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.343416D+00 Symmetry=a1g + MO Center= -1.2D-12, -4.0D-13, -8.6D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.487876 1 C s 36 0.487876 2 C s + 96 -0.474463 3 Br d 0 144 -0.474463 4 Br d 0 + 192 -0.474463 5 Br d 0 240 -0.474463 6 Br d 0 + 288 -0.474463 7 Br d 0 336 -0.474463 8 Br d 0 + 14 0.403983 1 C pz 45 -0.403983 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347711D+00 Symmetry=eg + MO Center= -4.4D-12, -1.3D-12, -2.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.650110 1 C px 43 -0.650110 2 C px + 116 -0.532671 4 Br s 308 -0.532671 8 Br s + 98 0.445551 3 Br d 2 242 0.445551 6 Br d 2 + 144 0.392630 4 Br d 0 336 0.392630 8 Br d 0 + 103 -0.378235 3 Br d 2 247 -0.378235 6 Br d 2 + + Vector 208 Occ=0.000000D+00 E= 1.347711D+00 Symmetry=eg + MO Center= -3.2D-13, 3.0D-12, -2.4D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.650110 1 C py 44 -0.650110 2 C py + 68 -0.477716 3 Br s 212 -0.477716 6 Br s + 164 0.444898 5 Br s 260 0.444898 7 Br s + 142 -0.439108 4 Br d -2 334 -0.439108 8 Br d -2 + 147 0.371602 4 Br d -2 339 0.371602 8 Br d -2 + + Vector 209 Occ=0.000000D+00 E= 1.348398D+00 Symmetry=a2u + MO Center= 5.2D-12, -1.7D-12, 1.8D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.219679 1 C s 36 -3.219679 2 C s + 4 1.755259 1 C s 35 -1.755259 2 C s + 3 -1.018652 1 C s 34 1.018652 2 C s + 68 -0.977782 3 Br s 116 -0.977782 4 Br s + 164 -0.977782 5 Br s 212 0.977782 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.356747D+00 Symmetry=a1u + MO Center= 2.0D-12, 7.9D-13, -1.4D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.500624 4 Br d -1 193 -0.500624 5 Br d 1 + 289 0.500624 7 Br d 1 335 -0.500624 8 Br d -1 + 98 -0.396041 3 Br d 2 242 0.396041 6 Br d 2 + 95 -0.366482 3 Br d -1 97 0.366482 3 Br d 1 + 239 0.366482 6 Br d -1 241 -0.366482 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369216D+00 Symmetry=eu + MO Center= 1.5D-12, 8.2D-13, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.523901 5 Br d 0 288 0.523901 7 Br d 0 + 144 0.494278 4 Br d 0 336 -0.494278 8 Br d 0 + 194 0.395622 5 Br d 2 290 -0.395622 7 Br d 2 + 146 0.385908 4 Br d 2 338 -0.385908 8 Br d 2 + 197 0.380197 5 Br d 0 293 -0.380197 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369216D+00 Symmetry=eu + MO Center= -2.1D-14, -3.5D-13, 1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.587846 3 Br d 0 240 -0.587846 6 Br d 0 + 94 -0.446410 3 Br d -2 238 0.446410 6 Br d -2 + 101 -0.426602 3 Br d 0 245 0.426602 6 Br d 0 + 99 0.335391 3 Br d -2 243 -0.335391 6 Br d -2 + 144 -0.319577 4 Br d 0 336 0.319577 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.375356D+00 Symmetry=a2g + MO Center= -6.8D-12, -1.9D-12, 1.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.513464 4 Br d -1 193 -0.513464 5 Br d 1 + 289 -0.513464 7 Br d 1 335 0.513464 8 Br d -1 + 148 -0.399785 4 Br d -1 198 0.399785 5 Br d 1 + 294 0.399785 7 Br d 1 340 -0.399785 8 Br d -1 + 95 -0.375882 3 Br d -1 97 0.375882 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382283D+00 Symmetry=eu + MO Center= 5.3D-12, 5.1D-12, 4.5D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.676762 5 Br d 1 289 -0.676762 7 Br d 1 + 143 0.637242 4 Br d -1 335 -0.637242 8 Br d -1 + 198 -0.516677 5 Br d 1 294 0.516677 7 Br d 1 + 148 -0.485817 4 Br d -1 340 0.485817 8 Br d -1 + 12 0.265491 1 C px 43 0.265491 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382283D+00 Symmetry=eu + MO Center= 3.7D-12, -2.7D-12, 3.3D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.561550 3 Br d -1 239 -0.561550 6 Br d -1 + 97 -0.558510 3 Br d 1 241 0.558510 6 Br d 1 + 100 -0.431837 3 Br d -1 244 0.431837 6 Br d -1 + 102 0.427840 3 Br d 1 246 -0.427840 6 Br d 1 + 143 0.425182 4 Br d -1 335 -0.425182 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421033D+00 Symmetry=eg + MO Center= 2.2D-13, 4.3D-15, 6.1D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.351595 1 C px 43 -1.351595 2 C px + 144 -0.533009 4 Br d 0 336 -0.533009 8 Br d 0 + 13 0.510575 1 C py 44 -0.510575 2 C py + 149 0.414178 4 Br d 0 341 0.414178 8 Br d 0 + 116 -0.409155 4 Br s 308 -0.409155 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.421033D+00 Symmetry=eg + MO Center= -2.7D-13, -6.7D-14, 1.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.351595 1 C py 44 -1.351595 2 C py + 12 -0.510575 1 C px 43 0.510575 2 C px + 96 -0.488173 3 Br d 0 240 -0.488173 6 Br d 0 + 192 0.435024 5 Br d 0 288 0.435024 7 Br d 0 + 101 0.379338 3 Br d 0 245 0.379338 6 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.446911D+00 Symmetry=a1u + MO Center= -1.3D-13, 9.7D-14, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.277737 3 Br f 2 253 0.277737 6 Br f 2 + 153 0.240527 4 Br f -2 201 -0.240527 5 Br f -2 + 297 -0.240527 7 Br f -2 345 0.240527 8 Br f -2 + 154 0.219491 4 Br f -1 204 -0.219491 5 Br f 1 + 300 -0.219491 7 Br f 1 346 0.219491 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.456882D+00 Symmetry=eu + MO Center= -5.9D-13, -4.3D-13, -6.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.693026 1 C px 43 0.693026 2 C px + 13 -0.626667 1 C py 44 -0.626667 2 C py + 68 0.579356 3 Br s 212 -0.579356 6 Br s + 146 -0.340150 4 Br d 2 338 0.340150 8 Br d 2 + 94 -0.328448 3 Br d -2 238 0.328448 6 Br d -2 + + Vector 220 Occ=0.000000D+00 E= 1.456882D+00 Symmetry=eu + MO Center= -5.1D-13, 1.8D-13, -4.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.693026 1 C py 44 0.693026 2 C py + 12 0.626667 1 C px 43 0.626667 2 C px + 164 0.516303 5 Br s 260 -0.516303 7 Br s + 116 -0.487171 4 Br s 308 0.487171 8 Br s + 98 0.441300 3 Br d 2 242 -0.441300 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462073D+00 Symmetry=a2u + MO Center= -1.2D-12, -2.1D-13, -1.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.663211 1 C s 36 -3.663211 2 C s + 14 -2.250346 1 C pz 45 -2.250346 2 C pz + 4 1.888875 1 C s 35 -1.888875 2 C s + 11 -1.333904 1 C pz 42 -1.333904 2 C pz + 22 0.643996 1 C d 0 53 -0.643996 2 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.493142D+00 Symmetry=a1g + MO Center= -9.1D-13, -3.3D-13, -2.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.037982 1 C pz 45 -2.037982 2 C pz + 4 2.017843 1 C s 35 2.017843 2 C s + 5 -0.965342 1 C s 36 -0.965342 2 C s + 3 -0.815839 1 C s 34 -0.815839 2 C s + 145 0.488994 4 Br d 1 150 -0.486880 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499225D+00 Symmetry=eg + MO Center= -1.9D-12, -1.1D-12, -3.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.693309 1 C px 43 -0.693309 2 C px + 157 0.300019 4 Br f 2 349 -0.300019 8 Br f 2 + 155 0.261468 4 Br f 0 347 -0.261468 8 Br f 0 + 105 0.227636 3 Br f -2 249 -0.227636 6 Br f -2 + 9 -0.197900 1 C px 40 0.197900 2 C px + + Vector 224 Occ=0.000000D+00 E= 1.499225D+00 Symmetry=eg + MO Center= -7.5D-13, 2.8D-13, 8.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.693309 1 C py 44 -0.693309 2 C py + 105 -0.283001 3 Br f -2 249 0.283001 6 Br f -2 + 205 0.267785 5 Br f 2 301 -0.267785 7 Br f 2 + 203 -0.246704 5 Br f 0 299 0.246704 7 Br f 0 + 201 -0.213460 5 Br f -2 297 0.213460 7 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.509059D+00 Symmetry=eu + MO Center= 1.4D-12, -7.5D-13, 2.5D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.552619 1 C py 44 0.552619 2 C py + 12 0.499594 1 C px 43 0.499594 2 C px + 10 -0.293945 1 C py 41 -0.293945 2 C py + 164 0.295242 5 Br s 260 -0.295242 7 Br s + 203 -0.292115 5 Br f 0 299 -0.292115 7 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.509059D+00 Symmetry=eu + MO Center= -4.5D-13, 1.2D-12, 9.0D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.552619 1 C px 43 0.552619 2 C px + 13 -0.499594 1 C py 44 -0.499594 2 C py + 68 0.331278 3 Br s 212 -0.331278 6 Br s + 107 -0.327769 3 Br f 0 251 -0.327769 6 Br f 0 + 9 -0.293945 1 C px 40 -0.293945 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517903D+00 Symmetry=a2g + MO Center= 1.0D-12, 1.9D-13, -2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.291209 3 Br f 2 253 -0.291209 6 Br f 2 + 153 0.252195 4 Br f -2 154 -0.252589 4 Br f -1 + 201 -0.252195 5 Br f -2 204 0.252589 5 Br f 1 + 297 0.252195 7 Br f -2 300 -0.252589 7 Br f 1 + 345 -0.252195 8 Br f -2 346 0.252589 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.520794D+00 Symmetry=a1g + MO Center= 1.1D-12, 2.8D-13, 4.7D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.175538 1 C s 35 3.175538 2 C s + 3 -1.759107 1 C s 34 -1.759107 2 C s + 5 -1.435675 1 C s 36 -1.435675 2 C s + 11 0.324676 1 C pz 42 -0.324676 2 C pz + 123 0.293859 4 Br px 172 -0.293859 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.527052D+00 Symmetry=a2u + MO Center= -1.7D-13, -5.4D-14, 1.9D-12, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.317964 1 C s 36 -7.317964 2 C s + 14 -6.104684 1 C pz 45 -6.104684 2 C pz + 4 2.322958 1 C s 35 -2.322958 2 C s + 11 -1.229105 1 C pz 42 -1.229105 2 C pz + 22 0.810014 1 C d 0 53 -0.810014 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537951D+00 Symmetry=a1u + MO Center= -1.9D-12, -9.1D-13, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.311933 4 Br py 174 0.311933 5 Br px + 270 0.311933 7 Br px 319 0.311933 8 Br py + 124 -0.277522 4 Br py 171 -0.277522 5 Br px + 267 -0.277522 7 Br px 316 -0.277522 8 Br py + 154 -0.239288 4 Br f -1 204 0.239288 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.541690D+00 Symmetry=eu + MO Center= 5.0D-13, -3.3D-13, -1.2D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958364 1 C py 44 0.958364 2 C py + 12 0.866371 1 C px 43 0.866371 2 C px + 164 0.563267 5 Br s 260 -0.563267 7 Br s + 116 -0.531405 4 Br s 308 0.531405 8 Br s + 175 0.527255 5 Br py 271 0.527255 7 Br py + + Vector 232 Occ=0.000000D+00 E= 1.541690D+00 Symmetry=eu + MO Center= -8.1D-13, 4.2D-13, -2.6D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.958364 1 C px 43 0.958364 2 C px + 13 -0.866371 1 C py 44 -0.866371 2 C py + 68 0.632009 3 Br s 212 -0.632009 6 Br s + 78 0.496584 3 Br px 222 0.496584 6 Br px + 79 -0.462456 3 Br py 126 0.460285 4 Br px + + Vector 233 Occ=0.000000D+00 E= 1.547737D+00 Symmetry=eg + MO Center= -2.9D-12, -8.6D-13, -4.2D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.731688 1 C px 43 -0.731688 2 C px + 174 0.405822 5 Br px 270 -0.405822 7 Br px + 171 -0.385466 5 Br px 267 0.385466 7 Br px + 128 0.369239 4 Br pz 320 -0.369239 8 Br pz + 125 -0.323598 4 Br pz 317 0.323598 8 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.547737D+00 Symmetry=eg + MO Center= 4.3D-12, 1.1D-12, 7.3D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.731688 1 C py 44 -0.731688 2 C py + 127 0.459702 4 Br py 319 -0.459702 8 Br py + 124 -0.442054 4 Br py 316 0.442054 8 Br py + 176 -0.329325 5 Br pz 272 0.329325 7 Br pz + 80 0.310216 3 Br pz 224 -0.310216 6 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.556993D+00 Symmetry=eu + MO Center= 2.1D-12, -1.3D-12, 4.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.272821 3 Br py 223 0.272821 6 Br py + 127 0.257836 4 Br py 319 0.257836 8 Br py + 76 -0.255499 3 Br py 220 -0.255499 6 Br py + 78 0.252212 3 Br px 222 0.252212 6 Br px + 203 -0.245154 5 Br f 0 299 -0.245154 7 Br f 0 + + Vector 236 Occ=0.000000D+00 E= 1.556993D+00 Symmetry=eu + MO Center= 4.4D-14, 1.9D-12, 2.9D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.285486 5 Br px 270 -0.285486 7 Br px + 107 0.275068 3 Br f 0 251 0.275068 6 Br f 0 + 171 0.272909 5 Br px 267 0.272909 7 Br px + 127 0.260864 4 Br py 319 0.260864 8 Br py + 124 -0.250542 4 Br py 316 -0.250542 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.568288D+00 Symmetry=a2u + MO Center= 8.0D-13, -1.1D-12, -4.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.323904 1 C s 36 -6.323904 2 C s + 14 -3.653607 1 C pz 45 -3.653607 2 C pz + 4 2.314515 1 C s 35 -2.314515 2 C s + 11 -1.477450 1 C pz 42 -1.477450 2 C pz + 22 0.883685 1 C d 0 53 -0.883685 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583774D+00 Symmetry=a1g + MO Center= 3.4D-13, 4.8D-14, 9.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.603428 1 C pz 45 -2.603428 2 C pz + 11 -0.649520 1 C pz 42 0.649520 2 C pz + 150 -0.555743 4 Br d 1 196 -0.555743 5 Br d -1 + 292 -0.555743 7 Br d -1 342 -0.555743 8 Br d 1 + 83 -0.479784 3 Br pz 131 -0.479784 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.602652D+00 Symmetry=eg + MO Center= -1.7D-12, 7.6D-13, -2.0D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.862498 1 C py 44 -0.862498 2 C py + 80 -0.769813 3 Br pz 224 0.769813 6 Br pz + 77 0.751760 3 Br pz 221 -0.751760 6 Br pz + 12 -0.547529 1 C px 43 0.547529 2 C px + 176 0.533828 5 Br pz 272 -0.533828 7 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.602652D+00 Symmetry=eg + MO Center= 2.8D-13, -9.0D-14, -1.5D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.862498 1 C px 43 -0.862498 2 C px + 128 -0.752658 4 Br pz 320 0.752658 8 Br pz + 125 0.735006 4 Br pz 317 -0.735006 8 Br pz + 176 0.580698 5 Br pz 272 -0.580698 7 Br pz + 173 -0.567079 5 Br pz 269 0.567079 7 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607487D+00 Symmetry=eu + MO Center= 3.0D-14, -1.2D-13, 1.4D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.532311 1 C py 44 0.532311 2 C py + 12 0.481227 1 C px 43 0.481227 2 C px + 79 -0.393991 3 Br py 223 -0.393991 6 Br py + 78 -0.382859 3 Br px 222 -0.382859 6 Br px + 10 -0.371916 1 C py 41 -0.371916 2 C py + + Vector 242 Occ=0.000000D+00 E= 1.607487D+00 Symmetry=eu + MO Center= -1.7D-13, 1.1D-13, 2.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.532311 1 C px 43 0.532311 2 C px + 13 -0.481227 1 C py 44 -0.481227 2 C py + 174 -0.454437 5 Br px 270 -0.454437 7 Br px + 127 0.424165 4 Br py 319 0.424165 8 Br py + 171 0.397906 5 Br px 267 0.397906 7 Br px + + Vector 243 Occ=0.000000D+00 E= 1.609806D+00 Symmetry=eu + MO Center= 1.0D-12, -6.9D-13, -3.1D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.886326 3 Br pz 224 -0.886326 6 Br pz + 77 0.845923 3 Br pz 221 0.845923 6 Br pz + 12 -0.565261 1 C px 43 -0.565261 2 C px + 174 0.556961 5 Br px 270 0.556961 7 Br px + 127 -0.540889 4 Br py 319 -0.540889 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.609806D+00 Symmetry=eu + MO Center= 3.3D-13, 1.1D-12, -1.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.789911 5 Br pz 272 0.789911 7 Br pz + 173 -0.753902 5 Br pz 269 -0.753902 7 Br pz + 128 -0.745251 4 Br pz 320 -0.745251 8 Br pz + 125 0.711279 4 Br pz 317 0.711279 8 Br pz + 13 0.565261 1 C py 44 0.565261 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.638051D+00 Symmetry=a2g + MO Center= 1.4D-13, 9.4D-14, 1.7D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.987118 4 Br py 174 0.987118 5 Br px + 270 -0.987118 7 Br px 319 -0.987118 8 Br py + 124 -0.823317 4 Br py 171 -0.823317 5 Br px + 267 0.823317 7 Br px 316 0.823317 8 Br py + 78 -0.722620 3 Br px 79 -0.722620 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646839D+00 Symmetry=eg + MO Center= -1.2D-12, 1.6D-13, 4.0D-13, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.713308 3 Br py 223 -0.713308 6 Br py + 127 0.709654 4 Br py 319 -0.709654 8 Br py + 175 0.658891 5 Br py 271 -0.658891 7 Br py + 13 0.608102 1 C py 44 -0.608102 2 C py + 76 -0.602789 3 Br py 220 0.602789 6 Br py + + Vector 247 Occ=0.000000D+00 E= 1.646839D+00 Symmetry=eg + MO Center= -2.7D-12, -3.5D-12, 4.4D-13, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.729011 5 Br px 270 -0.729011 7 Br px + 126 0.678248 4 Br px 318 -0.678248 8 Br px + 78 0.674594 3 Br px 222 -0.674594 6 Br px + 171 -0.623418 5 Br px 267 0.623418 7 Br px + 12 0.608102 1 C px 43 -0.608102 2 C px + + Vector 248 Occ=0.000000D+00 E= 1.649778D+00 Symmetry=a1u + MO Center= 3.0D-12, 2.8D-12, -2.2D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.963332 4 Br py 174 0.963332 5 Br px + 270 0.963332 7 Br px 319 0.963332 8 Br py + 124 -0.825868 4 Br py 171 -0.825868 5 Br px + 267 -0.825868 7 Br px 316 -0.825868 8 Br py + 78 -0.705208 3 Br px 79 -0.705208 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666683D+00 Symmetry=eg + MO Center= 2.1D-13, -1.3D-13, 1.0D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.516936 1 C px 43 -1.516936 2 C px + 13 -0.938865 1 C py 44 0.938865 2 C py + 80 -0.933754 3 Br pz 224 0.933754 6 Br pz + 77 0.687431 3 Br pz 221 -0.687431 6 Br pz + 128 0.657226 4 Br pz 320 -0.657226 8 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666683D+00 Symmetry=eg + MO Center= 5.4D-14, 1.3D-13, 1.4D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.516936 1 C py 44 -1.516936 2 C py + 12 0.938865 1 C px 43 -0.938865 2 C px + 176 -0.918553 5 Br pz 272 0.918553 7 Br pz + 128 0.698757 4 Br pz 320 -0.698757 8 Br pz + 173 0.676240 5 Br pz 269 -0.676240 7 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.701769D+00 Symmetry=eg + MO Center= 1.8D-14, -6.0D-13, -1.9D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.007462 1 C py 44 -1.007462 2 C py + 164 0.405887 5 Br s 260 0.405887 7 Br s + 103 -0.394140 3 Br d 2 176 -0.392985 5 Br pz + 247 -0.394140 6 Br d 2 272 0.392985 7 Br pz + 98 0.355451 3 Br d 2 173 0.357017 5 Br pz + + Vector 252 Occ=0.000000D+00 E= 1.701769D+00 Symmetry=eg + MO Center= -2.9D-13, 5.8D-13, -1.3D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.007462 1 C px 43 -1.007462 2 C px + 195 -0.390038 5 Br d -2 291 -0.390038 7 Br d -2 + 68 0.359976 3 Br s 212 0.359976 6 Br s + 190 0.354362 5 Br d -2 286 0.354362 7 Br d -2 + 80 -0.348533 3 Br pz 224 0.348533 6 Br pz + + Vector 253 Occ=0.000000D+00 E= 1.709681D+00 Symmetry=a2g + MO Center= -3.7D-12, -1.5D-12, 2.5D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.501899 4 Br d -1 193 -0.501899 5 Br d 1 + 289 -0.501899 7 Br d 1 335 0.501899 8 Br d -1 + 148 -0.485845 4 Br d -1 198 0.485845 5 Br d 1 + 294 0.485845 7 Br d 1 340 -0.485845 8 Br d -1 + 127 -0.375094 4 Br py 174 -0.375094 5 Br px + + Vector 254 Occ=0.000000D+00 E= 1.711421D+00 Symmetry=a2u + MO Center= -2.8D-13, 1.8D-14, 6.0D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.667872 1 C s 36 -5.667872 2 C s + 14 -2.904455 1 C pz 45 -2.904455 2 C pz + 4 -1.499030 1 C s 35 1.499030 2 C s + 3 0.921213 1 C s 34 -0.921213 2 C s + 22 0.397666 1 C d 0 53 -0.397666 2 C d 0 + + Vector 255 Occ=0.000000D+00 E= 1.715993D+00 Symmetry=eu + MO Center= 1.9D-12, 3.5D-12, 1.8D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.586093 5 Br px 270 -0.586093 7 Br px + 127 0.568729 4 Br py 319 0.568729 8 Br py + 177 0.474053 5 Br px 273 0.474053 7 Br px + 130 -0.458097 4 Br py 322 -0.458097 8 Br py + 171 0.424714 5 Br px 267 0.424714 7 Br px + + Vector 256 Occ=0.000000D+00 E= 1.715993D+00 Symmetry=eu + MO Center= -9.8D-13, -3.4D-12, 1.1D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.494112 5 Br py 271 -0.494112 7 Br py + 126 -0.484915 4 Br px 318 -0.484915 8 Br px + 172 0.480131 5 Br py 268 0.480131 7 Br py + 123 0.466546 4 Br px 315 0.466546 8 Br px + 78 0.450570 3 Br px 222 0.450570 6 Br px + + Vector 257 Occ=0.000000D+00 E= 1.717016D+00 Symmetry=a1g + MO Center= 3.9D-12, 1.8D-12, -7.8D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.932849 1 C pz 45 -0.932849 2 C pz + 80 -0.484278 3 Br pz 128 -0.484278 4 Br pz + 176 -0.484278 5 Br pz 224 0.484278 6 Br pz + 272 0.484278 7 Br pz 320 0.484278 8 Br pz + 126 0.431568 4 Br px 175 -0.431568 5 Br py + + Vector 258 Occ=0.000000D+00 E= 1.758549D+00 Symmetry=a2u + MO Center= 1.8D-13, -7.4D-14, 6.1D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.175022 1 C s 36 -7.175022 2 C s + 4 -3.417472 1 C s 35 3.417472 2 C s + 3 1.686775 1 C s 34 -1.686775 2 C s + 14 -1.661247 1 C pz 45 -1.661247 2 C pz + 68 -0.466963 3 Br s 116 -0.466963 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.767889D+00 Symmetry=eu + MO Center= -1.2D-13, -5.7D-14, -4.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.557953 3 Br s 212 -0.557953 6 Br s + 78 0.544990 3 Br px 222 0.544990 6 Br px + 126 0.523408 4 Br px 318 0.523408 8 Br px + 75 -0.488127 3 Br px 219 -0.488127 6 Br px + 79 -0.476965 3 Br py 223 -0.476965 6 Br py + + Vector 260 Occ=0.000000D+00 E= 1.767889D+00 Symmetry=eu + MO Center= -3.6D-13, 8.0D-14, -2.2D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.662026 5 Br py 271 0.662026 7 Br py + 172 -0.589753 5 Br py 268 -0.589753 7 Br py + 196 -0.554461 5 Br d -1 292 0.554461 7 Br d -1 + 164 0.543568 5 Br s 260 -0.543568 7 Br s + 126 0.489425 4 Br px 318 0.489425 8 Br px + + Vector 261 Occ=0.000000D+00 E= 1.801262D+00 Symmetry=eg + MO Center= 1.1D-12, 8.6D-14, 3.2D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.425752 1 C px 43 -3.425752 2 C px + 116 -1.369646 4 Br s 308 -1.369646 8 Br s + 13 0.942701 1 C py 44 -0.942701 2 C py + 126 0.732058 4 Br px 318 -0.732058 8 Br px + 164 0.692812 5 Br s 260 0.692812 7 Br s + + Vector 262 Occ=0.000000D+00 E= 1.801262D+00 Symmetry=eg + MO Center= 7.1D-14, 3.2D-13, 1.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.425752 1 C py 44 -3.425752 2 C py + 68 -1.190760 3 Br s 212 -1.190760 6 Br s + 164 1.181536 5 Br s 260 1.181536 7 Br s + 12 -0.942701 1 C px 43 0.942701 2 C px + 78 -0.609660 3 Br px 222 0.609660 6 Br px + + Vector 263 Occ=0.000000D+00 E= 1.857781D+00 Symmetry=a1g + MO Center= 1.3D-14, -6.2D-14, -6.9D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.475569 1 C pz 45 -1.475569 2 C pz + 5 0.880247 1 C s 36 0.880247 2 C s + 3 -0.671187 1 C s 34 -0.671187 2 C s + 68 -0.669220 3 Br s 116 -0.669220 4 Br s + 164 -0.669220 5 Br s 212 -0.669220 6 Br s + + Vector 264 Occ=0.000000D+00 E= 1.869520D+00 Symmetry=eg + MO Center= 1.7D-13, 4.0D-14, 1.5D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.097038 1 C px 43 -4.097038 2 C px + 13 2.889844 1 C py 44 -2.889844 2 C py + 116 -1.921363 4 Br s 308 -1.921363 8 Br s + 164 1.572804 5 Br s 260 1.572804 7 Br s + 126 0.773851 4 Br px 318 -0.773851 8 Br px + + Vector 265 Occ=0.000000D+00 E= 1.869520D+00 Symmetry=eg + MO Center= -7.2D-12, -5.2D-12, 2.9D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.097038 1 C py 44 -4.097038 2 C py + 12 -2.889844 1 C px 43 2.889844 2 C px + 68 -2.017359 3 Br s 212 -2.017359 6 Br s + 164 1.310541 5 Br s 260 1.310541 7 Br s + 127 -0.729464 4 Br py 319 0.729464 8 Br py + + Vector 266 Occ=0.000000D+00 E= 1.873042D+00 Symmetry=a1u + MO Center= 7.4D-12, 5.2D-12, -1.4D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.693947 3 Br d 2 247 -0.693947 6 Br d 2 + 147 0.600976 4 Br d -2 195 -0.600976 5 Br d -2 + 291 0.600976 7 Br d -2 339 -0.600976 8 Br d -2 + 98 -0.590445 3 Br d 2 242 0.590445 6 Br d 2 + 142 -0.511340 4 Br d -2 190 0.511340 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.879177D+00 Symmetry=a2g + MO Center= 2.2D-13, 4.2D-14, 1.4D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.730491 3 Br d 2 247 0.730491 6 Br d 2 + 147 0.632624 4 Br d -2 195 -0.632624 5 Br d -2 + 291 -0.632624 7 Br d -2 339 0.632624 8 Br d -2 + 98 -0.608727 3 Br d 2 242 -0.608727 6 Br d 2 + 142 -0.527173 4 Br d -2 190 0.527173 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.894266D+00 Symmetry=eu + MO Center= 1.1D-13, 2.0D-13, 9.3D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.664441 4 Br s 308 -0.664441 8 Br s + 68 -0.592787 3 Br s 212 0.592787 6 Br s + 126 -0.576947 4 Br px 318 -0.576947 8 Br px + 123 0.506235 4 Br px 315 0.506235 8 Br px + 149 -0.501594 4 Br d 0 341 0.501594 8 Br d 0 + + Vector 269 Occ=0.000000D+00 E= 1.894266D+00 Symmetry=eu + MO Center= 2.8D-13, 5.6D-14, -1.2D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.725861 5 Br s 260 -0.725861 7 Br s + 175 0.603990 5 Br py 271 0.603990 7 Br py + 197 -0.547960 5 Br d 0 293 0.547960 7 Br d 0 + 172 -0.534494 5 Br py 268 -0.534494 7 Br py + 176 -0.469926 5 Br pz 272 -0.469926 7 Br pz + + Vector 270 Occ=0.000000D+00 E= 1.939963D+00 Symmetry=a2u + MO Center= -4.1D-13, 2.4D-14, -3.4D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 13.661781 1 C s 36 -13.661781 2 C s + 4 -2.138345 1 C s 35 2.138345 2 C s + 14 -1.999724 1 C pz 45 -1.999724 2 C pz + 11 -1.625359 1 C pz 42 -1.625359 2 C pz + 68 -1.589408 3 Br s 116 -1.589408 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.980288D+00 Symmetry=eu + MO Center= -4.7D-13, -2.2D-13, 7.4D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.175185 1 C px 43 2.175185 2 C px + 116 -1.822047 4 Br s 308 1.822047 8 Br s + 68 1.239318 3 Br s 212 -1.239318 6 Br s + 128 0.978689 4 Br pz 320 0.978689 8 Br pz + 24 0.685189 1 C d 2 55 -0.685189 2 C d 2 + + Vector 272 Occ=0.000000D+00 E= 1.980288D+00 Symmetry=eu + MO Center= 6.4D-14, 4.5D-14, 2.0D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.175185 1 C py 44 2.175185 2 C py + 164 1.767480 5 Br s 260 -1.767480 7 Br s + 68 -1.388397 3 Br s 212 1.388397 6 Br s + 176 -0.949379 5 Br pz 272 -0.949379 7 Br pz + 80 0.745760 3 Br pz 224 0.745760 6 Br pz + + Vector 273 Occ=0.000000D+00 E= 1.990059D+00 Symmetry=a1g + MO Center= -3.8D-14, -1.4D-14, -1.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.599263 1 C s 35 3.599263 2 C s + 5 -2.407456 1 C s 36 -2.407456 2 C s + 3 -1.127813 1 C s 34 -1.127813 2 C s + 11 -0.528689 1 C pz 42 0.528689 2 C pz + 68 0.508124 3 Br s 116 0.508124 4 Br s + + Vector 274 Occ=0.000000D+00 E= 1.991808D+00 Symmetry=eg + MO Center= 6.4D-14, 6.8D-13, -1.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.004322 1 C px 43 -1.004322 2 C px + 13 -0.898565 1 C py 44 0.898565 2 C py + 99 0.607639 3 Br d -2 243 0.607639 6 Br d -2 + 78 -0.582894 3 Br px 222 0.582894 6 Br px + 79 0.548060 3 Br py 223 -0.548060 6 Br py + + Vector 275 Occ=0.000000D+00 E= 1.991808D+00 Symmetry=eg + MO Center= 5.0D-13, -6.0D-13, -3.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.004322 1 C py 44 -1.004322 2 C py + 12 0.898565 1 C px 43 -0.898565 2 C px + 175 -0.638600 5 Br py 271 0.638600 7 Br py + 126 -0.584627 4 Br px 318 0.584627 8 Br px + 24 -0.517277 1 C d 2 55 -0.517277 2 C d 2 + + Vector 276 Occ=0.000000D+00 E= 2.006726D+00 Symmetry=a2u + MO Center= 7.5D-13, 3.5D-13, 3.6D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 20.103254 1 C s 36 -20.103254 2 C s + 14 -7.749568 1 C pz 45 -7.749568 2 C pz + 4 -4.358128 1 C s 35 4.358128 2 C s + 68 -1.228440 3 Br s 116 -1.228440 4 Br s + 164 -1.228440 5 Br s 212 1.228440 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.192067D+00 Symmetry=eg + MO Center= 6.1D-13, 2.9D-13, -1.9D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.088888 1 C px 43 -4.088888 2 C px + 13 3.359154 1 C py 44 -3.359154 2 C py + 116 -2.175761 4 Br s 308 -2.175761 8 Br s + 164 1.942788 5 Br s 260 1.942788 7 Br s + 126 1.075599 4 Br px 318 -1.075599 8 Br px + + Vector 278 Occ=0.000000D+00 E= 2.192067D+00 Symmetry=eg + MO Center= -1.1D-12, 1.4D-12, -2.6D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.088888 1 C py 44 -4.088888 2 C py + 12 -3.359154 1 C px 43 3.359154 2 C px + 68 -2.377845 3 Br s 212 -2.377845 6 Br s + 164 1.390683 5 Br s 260 1.390683 7 Br s + 116 0.987162 4 Br s 308 0.987162 8 Br s + + Vector 279 Occ=0.000000D+00 E= 2.199878D+00 Symmetry=eu + MO Center= -1.3D-13, 8.9D-14, 5.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.800422 1 C py 44 2.800422 2 C py + 12 2.533186 1 C px 43 2.533186 2 C px + 164 2.229002 5 Br s 260 -2.229002 7 Br s + 116 -2.103668 4 Br s 308 2.103668 8 Br s + 176 -1.001693 5 Br pz 272 -1.001693 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.199878D+00 Symmetry=eu + MO Center= 9.7D-13, -1.4D-12, 3.0D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.800422 1 C px 43 2.800422 2 C px + 13 -2.533186 1 C py 44 -2.533186 2 C py + 68 2.501469 3 Br s 212 -2.501469 6 Br s + 116 -1.359277 4 Br s 308 1.359277 8 Br s + 164 -1.142192 5 Br s 260 1.142192 7 Br s + + Vector 281 Occ=0.000000D+00 E= 2.271833D+00 Symmetry=a2u + MO Center= -7.9D-14, -3.5D-14, 6.6D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.068485 1 C s 35 -7.068485 2 C s + 3 -2.451841 1 C s 34 2.451841 2 C s + 68 -1.600738 3 Br s 116 -1.600738 4 Br s + 164 -1.600738 5 Br s 212 1.600738 6 Br s + 260 1.600738 7 Br s 308 1.600738 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.279206D+00 Symmetry=a1g + MO Center= 3.6D-13, -2.6D-13, -9.7D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.767103 1 C s 35 4.767103 2 C s + 5 -3.485895 1 C s 36 -3.485895 2 C s + 14 3.329805 1 C pz 45 -3.329805 2 C pz + 3 -1.211912 1 C s 34 -1.211912 2 C s + 80 -1.171330 3 Br pz 128 -1.171330 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507786D+00 Symmetry=a1g + MO Center= 3.9D-14, 1.6D-14, 3.1D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.438239 1 C s 36 2.438239 2 C s + 4 2.344808 1 C s 35 2.344808 2 C s + 68 -2.106438 3 Br s 116 -2.106438 4 Br s + 164 -2.106438 5 Br s 212 -2.106438 6 Br s + 260 -2.106438 7 Br s 308 -2.106438 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.574181D+00 Symmetry=eg + MO Center= 8.9D-14, -4.8D-13, -6.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.032077 1 C px 40 -2.032077 2 C px + 68 1.951563 3 Br s 212 1.951563 6 Br s + 116 -1.543423 4 Br s 308 -1.543423 8 Br s + 12 1.111585 1 C px 43 -1.111585 2 C px + 79 -1.079113 3 Br py 223 1.079113 6 Br py + + Vector 285 Occ=0.000000D+00 E= 2.574181D+00 Symmetry=eg + MO Center= -3.1D-14, 3.3D-13, -2.4D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.032077 1 C py 41 -2.032077 2 C py + 164 2.017832 5 Br s 260 2.017832 7 Br s + 175 1.431267 5 Br py 271 -1.431267 7 Br py + 116 -1.362375 4 Br s 308 -1.362375 8 Br s + 13 1.111585 1 C py 44 -1.111585 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.586387D+00 Symmetry=eu + MO Center= 1.2D-13, -1.3D-13, 2.6D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.846173 5 Br s 260 2.846173 7 Br s + 116 2.685217 4 Br s 308 -2.685217 8 Br s + 175 -1.843871 5 Br py 271 -1.843871 7 Br py + 126 -1.750787 4 Br px 318 -1.750787 8 Br px + 13 -1.542585 1 C py 44 -1.542585 2 C py + + Vector 287 Occ=0.000000D+00 E= 2.586387D+00 Symmetry=eu + MO Center= -1.1D-13, 3.8D-13, 5.6D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.193550 3 Br s 212 -3.193550 6 Br s + 116 -1.736166 4 Br s 308 1.736166 8 Br s + 12 1.542585 1 C px 43 1.542585 2 C px + 79 -1.491089 3 Br py 223 -1.491089 6 Br py + 78 1.463842 3 Br px 164 -1.457383 5 Br s + + Vector 288 Occ=0.000000D+00 E= 2.671006D+00 Symmetry=a2u + MO Center= 1.1D-13, -5.3D-15, -9.7D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.177341 1 C s 35 -11.177341 2 C s + 11 -8.231578 1 C pz 42 -8.231578 2 C pz + 5 -5.638451 1 C s 36 5.638451 2 C s + 22 3.324776 1 C d 0 53 -3.324776 2 C d 0 + 3 -2.384290 1 C s 34 2.384290 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.691981D+00 Symmetry=a1g + MO Center= -4.0D-15, -4.2D-15, 1.0D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.882360 1 C pz 45 -1.882360 2 C pz + 4 1.812994 1 C s 35 1.812994 2 C s + 5 -1.452795 1 C s 36 -1.452795 2 C s + 17 0.570842 1 C d 0 48 0.570842 2 C d 0 + 3 -0.552441 1 C s 34 -0.552441 2 C s + + Vector 290 Occ=0.000000D+00 E= 2.944929D+00 Symmetry=eu + MO Center= -3.8D-13, -3.7D-14, -4.0D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.355765 5 Br s 260 2.355765 7 Br s + 116 2.222557 4 Br s 308 -2.222557 8 Br s + 175 -1.470226 5 Br py 271 -1.470226 7 Br py + 126 -1.389948 4 Br px 318 -1.389948 8 Br px + 10 -1.326693 1 C py 41 -1.326693 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.944929D+00 Symmetry=eu + MO Center= -9.8D-14, -2.1D-13, -3.6D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.643296 3 Br s 212 -2.643296 6 Br s + 116 -1.437009 4 Br s 308 1.437009 8 Br s + 9 1.326693 1 C px 40 1.326693 2 C px + 164 -1.206287 5 Br s 260 1.206287 7 Br s + 10 -1.199392 1 C py 41 -1.199392 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.959123D+00 Symmetry=a1u + MO Center= 3.2D-14, -3.0D-15, -1.9D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530201 1 C f -3 31 0.530201 1 C f 3 + 56 0.530201 2 C f -3 62 0.530201 2 C f 3 + 103 0.209251 3 Br d 2 247 -0.209251 6 Br d 2 + 147 0.181217 4 Br d -2 195 -0.181217 5 Br d -2 + 291 0.181217 7 Br d -2 339 -0.181217 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.045720D+00 Symmetry=eg + MO Center= 1.5D-13, 3.8D-13, 5.8D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.482444 1 C px 40 -1.482444 2 C px + 68 1.274987 3 Br s 212 1.274987 6 Br s + 116 -1.008391 4 Br s 308 -1.008391 8 Br s + 126 0.775704 4 Br px 318 -0.775704 8 Br px + 79 -0.765082 3 Br py 223 0.765082 6 Br py + + Vector 294 Occ=0.000000D+00 E= 3.045720D+00 Symmetry=eg + MO Center= 1.5D-13, -1.7D-13, 2.5D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.482444 1 C py 41 -1.482444 2 C py + 164 1.318309 5 Br s 260 1.318309 7 Br s + 175 1.047891 5 Br py 271 -1.047891 7 Br py + 116 -0.890034 4 Br s 308 -0.890034 8 Br s + 9 0.736941 1 C px 40 -0.736941 2 C px + + Vector 295 Occ=0.000000D+00 E= 3.131239D+00 Symmetry=a2g + MO Center= -1.2D-14, 6.2D-15, 2.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547293 1 C f -3 31 0.547293 1 C f 3 + 56 -0.547293 2 C f -3 62 -0.547293 2 C f 3 + 103 0.238024 3 Br d 2 247 0.238024 6 Br d 2 + 147 0.206134 4 Br d -2 195 -0.206134 5 Br d -2 + 291 -0.206134 7 Br d -2 339 0.206134 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.163802D+00 Symmetry=a2u + MO Center= 4.6D-14, -1.2D-14, -6.7D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.848477 1 C s 35 -4.848477 2 C s + 5 3.771057 1 C s 36 -3.771057 2 C s + 11 -3.392746 1 C pz 42 -3.392746 2 C pz + 22 2.357762 1 C d 0 53 -2.357762 2 C d 0 + 14 -1.337983 1 C pz 45 -1.337983 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.295901D+00 Symmetry=eu + MO Center= 3.4D-15, -1.3D-14, -4.5D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.769314 1 C py 44 0.769314 2 C py + 12 0.695503 1 C px 43 0.695503 2 C px + 30 -0.549066 1 C f 2 61 -0.549066 2 C f 2 + 16 -0.450259 1 C d -1 47 0.450259 2 C d -1 + 18 0.407060 1 C d 1 49 -0.407060 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.295901D+00 Symmetry=eu + MO Center= 5.8D-15, 2.8D-14, -9.8D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.769314 1 C px 43 0.769314 2 C px + 13 -0.695503 1 C py 44 -0.695503 2 C py + 26 -0.549066 1 C f -2 57 -0.549066 2 C f -2 + 18 0.450259 1 C d 1 49 -0.450259 2 C d 1 + 68 0.439910 3 Br s 212 -0.439910 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.402566D+00 Symmetry=eg + MO Center= -2.1D-13, 8.8D-14, -1.3D-11, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.377084 1 C d 1 54 1.377084 2 C d 1 + 12 -1.183914 1 C px 43 1.183914 2 C px + 9 0.860018 1 C px 40 -0.860018 2 C px + 21 -0.778245 1 C d -1 52 -0.778245 2 C d -1 + 13 -0.669077 1 C py 44 0.669077 2 C py + + Vector 300 Occ=0.000000D+00 E= 3.402566D+00 Symmetry=eg + MO Center= 1.3D-13, 9.9D-16, -7.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.377084 1 C d -1 52 1.377084 2 C d -1 + 13 1.183914 1 C py 44 -1.183914 2 C py + 10 -0.860018 1 C py 41 0.860018 2 C py + 23 0.778245 1 C d 1 54 0.778245 2 C d 1 + 12 -0.669077 1 C px 43 0.669077 2 C px + + Vector 301 Occ=0.000000D+00 E= 3.404107D+00 Symmetry=eu + MO Center= -1.1D-13, 8.9D-14, 7.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.996857 1 C d -2 51 -0.996857 2 C d -2 + 15 -0.706324 1 C d -2 46 0.706324 2 C d -2 + 26 -0.412609 1 C f -2 57 -0.412609 2 C f -2 + 23 0.362677 1 C d 1 54 -0.362677 2 C d 1 + 9 -0.344063 1 C px 40 -0.344063 2 C px + + Vector 302 Occ=0.000000D+00 E= 3.404107D+00 Symmetry=eu + MO Center= 1.5D-13, -1.6D-13, 1.3D-11, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.996857 1 C d 2 55 -0.996857 2 C d 2 + 19 -0.706324 1 C d 2 50 0.706324 2 C d 2 + 30 -0.412609 1 C f 2 61 -0.412609 2 C f 2 + 21 -0.362677 1 C d -1 52 0.362677 2 C d -1 + 10 -0.344063 1 C py 41 -0.344063 2 C py + + Vector 303 Occ=0.000000D+00 E= 3.459218D+00 Symmetry=eg + MO Center= -7.0D-13, 7.2D-13, -1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.235690 3 Br s 212 2.235690 6 Br s + 9 1.527245 1 C px 40 -1.527245 2 C px + 20 1.382748 1 C d -2 51 1.382748 2 C d -2 + 116 -1.307126 4 Br s 308 -1.307126 8 Br s + 10 -1.255228 1 C py 41 1.255228 2 C py + + Vector 304 Occ=0.000000D+00 E= 3.459218D+00 Symmetry=eg + MO Center= -1.6D-12, -2.1D-12, 2.4D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.045446 5 Br s 260 2.045446 7 Br s + 116 -1.826883 4 Br s 308 -1.826883 8 Br s + 10 1.527245 1 C py 41 -1.527245 2 C py + 175 1.440575 5 Br py 271 -1.440575 7 Br py + 24 1.382748 1 C d 2 55 1.382748 2 C d 2 + + Vector 305 Occ=0.000000D+00 E= 3.466805D+00 Symmetry=a2u + MO Center= 2.7D-12, 1.5D-12, -1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.060775 1 C pz 42 4.060775 2 C pz + 5 3.613500 1 C s 36 -3.613500 2 C s + 22 -1.945613 1 C d 0 53 1.945613 2 C d 0 + 68 -1.779938 3 Br s 116 -1.779938 4 Br s + 164 -1.779938 5 Br s 212 1.779938 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.594823D+00 Symmetry=a1g + MO Center= 1.1D-13, -4.1D-15, -2.8D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.180239 1 C s 35 2.180239 2 C s + 5 1.631145 1 C s 36 1.631145 2 C s + 68 -1.460253 3 Br s 116 -1.460253 4 Br s + 164 -1.460253 5 Br s 212 -1.460253 6 Br s + 260 -1.460253 7 Br s 308 -1.460253 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.734879D+00 Symmetry=eu + MO Center= 3.5D-14, -3.1D-14, 1.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.028896 3 Br s 212 -2.028896 6 Br s + 20 1.484411 1 C d -2 51 -1.484411 2 C d -2 + 116 -1.103008 4 Br s 308 1.103008 8 Br s + 9 1.060313 1 C px 40 1.060313 2 C px + 10 -0.958558 1 C py 41 -0.958558 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.734879D+00 Symmetry=eu + MO Center= 1.2D-13, 1.2D-13, 1.2D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.808206 5 Br s 260 1.808206 7 Br s + 116 1.705946 4 Br s 308 -1.705946 8 Br s + 24 -1.484411 1 C d 2 55 1.484411 2 C d 2 + 175 -1.123665 5 Br py 271 -1.123665 7 Br py + 10 -1.060313 1 C py 41 -1.060313 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.855989D+00 Symmetry=a1g + MO Center= -1.1D-13, -2.1D-14, 4.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.062450 1 C d 0 53 1.062450 2 C d 0 + 3 -0.694399 1 C s 34 -0.694399 2 C s + 17 -0.663295 1 C d 0 48 -0.663295 2 C d 0 + 28 -0.540284 1 C f 0 59 0.540284 2 C f 0 + 8 0.506811 1 C pz 39 -0.506811 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.909335D+00 Symmetry=eg + MO Center= -2.0D-13, 2.9D-14, 4.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.563957 1 C px 43 -1.563957 2 C px + 23 -1.510601 1 C d 1 54 -1.510601 2 C d 1 + 68 1.165127 3 Br s 212 1.165127 6 Br s + 116 -0.935457 4 Br s 308 -0.935457 8 Br s + 29 0.925792 1 C f 1 60 -0.925792 2 C f 1 + + Vector 311 Occ=0.000000D+00 E= 3.909335D+00 Symmetry=eg + MO Center= -4.5D-14, 1.1D-13, -7.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.563957 1 C py 44 -1.563957 2 C py + 21 1.510601 1 C d -1 52 1.510601 2 C d -1 + 164 1.212772 5 Br s 260 1.212772 7 Br s + 27 -0.925792 1 C f -1 58 0.925792 2 C f -1 + 116 -0.805286 4 Br s 308 -0.805286 8 Br s + + Vector 312 Occ=0.000000D+00 E= 3.990939D+00 Symmetry=eg + MO Center= -2.6D-12, 3.9D-13, -7.6D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -0.923670 4 Br d -1 330 -0.923670 8 Br d -1 + 143 0.898197 4 Br d -1 335 0.898197 8 Br d -1 + 92 0.889502 3 Br d 1 236 0.889502 6 Br d 1 + 97 -0.864258 3 Br d 1 241 -0.864258 6 Br d 1 + 90 -0.747141 3 Br d -1 234 -0.747141 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.990939D+00 Symmetry=eg + MO Center= -1.2D-12, -1.1D-12, -5.0D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.210776 5 Br d 1 284 1.210776 7 Br d 1 + 193 -1.176984 5 Br d 1 289 -1.176984 7 Br d 1 + 138 0.787583 4 Br d -1 330 0.787583 8 Br d -1 + 143 -0.765291 4 Br d -1 335 -0.765291 8 Br d -1 + 90 -0.512737 3 Br d -1 234 -0.512737 6 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.028585D+00 Symmetry=a1u + MO Center= 2.1D-12, 3.6D-13, -1.5D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.956573 4 Br d -1 188 -0.956573 5 Br d 1 + 284 0.956573 7 Br d 1 330 -0.956573 8 Br d -1 + 143 -0.949805 4 Br d -1 193 0.949805 5 Br d 1 + 289 -0.949805 7 Br d 1 335 0.949805 8 Br d -1 + 90 -0.700260 3 Br d -1 92 0.700260 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038305D+00 Symmetry=eu + MO Center= -6.0D-12, -3.1D-12, -4.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.900294 5 Br d 0 288 -0.900294 7 Br d 0 + 187 -0.884909 5 Br d 0 283 0.884909 7 Br d 0 + 144 -0.849409 4 Br d 0 336 0.849409 8 Br d 0 + 139 0.834894 4 Br d 0 331 -0.834894 8 Br d 0 + 189 0.707163 5 Br d 2 194 -0.709781 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038305D+00 Symmetry=eu + MO Center= -3.1D-12, 5.1D-13, -1.7D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.010192 3 Br d 0 240 1.010192 6 Br d 0 + 91 0.992929 3 Br d 0 235 -0.992929 6 Br d 0 + 89 -0.901238 3 Br d -2 94 0.900435 3 Br d -2 + 233 0.901238 6 Br d -2 238 -0.900435 6 Br d -2 + 144 0.549164 4 Br d 0 336 -0.549164 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.053854D+00 Symmetry=a1g + MO Center= 6.1D-12, 1.7D-12, -4.4D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.831815 3 Br d 0 139 -0.831815 4 Br d 0 + 187 -0.831815 5 Br d 0 235 -0.831815 6 Br d 0 + 283 -0.831815 7 Br d 0 331 -0.831815 8 Br d 0 + 96 0.817517 3 Br d 0 144 0.817517 4 Br d 0 + 192 0.817517 5 Br d 0 240 0.817517 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.059262D+00 Symmetry=eg + MO Center= -9.9D-13, -4.0D-12, 5.2D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.705663 4 Br d 2 333 0.705663 8 Br d 2 + 146 -0.690759 4 Br d 2 338 -0.690759 8 Br d 2 + 189 0.625377 5 Br d 2 285 0.625377 7 Br d 2 + 194 -0.611473 5 Br d 2 290 -0.611473 7 Br d 2 + 144 -0.592968 4 Br d 0 336 -0.592968 8 Br d 0 + + Vector 319 Occ=0.000000D+00 E= 4.059262D+00 Symmetry=eg + MO Center= -2.0D-12, 4.2D-12, 4.5D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.905376 3 Br d -2 233 0.905376 6 Br d -2 + 94 -0.887983 3 Br d -2 238 -0.887983 6 Br d -2 + 96 0.648521 3 Br d 0 240 0.648521 6 Br d 0 + 91 -0.600482 3 Br d 0 235 -0.600482 6 Br d 0 + 13 -0.566064 1 C py 44 0.566064 2 C py + + Vector 320 Occ=0.000000D+00 E= 4.072240D+00 Symmetry=a2u + MO Center= 6.3D-12, 7.9D-13, 4.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.249683 1 C s 36 -9.249683 2 C s + 14 -3.546153 1 C pz 45 -3.546153 2 C pz + 96 -0.823030 3 Br d 0 144 -0.823030 4 Br d 0 + 192 -0.823030 5 Br d 0 240 0.823030 6 Br d 0 + 288 0.823030 7 Br d 0 336 0.823030 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.076976D+00 Symmetry=a2g + MO Center= -6.7D-12, -1.5D-12, 1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.859405 4 Br d -1 193 0.859405 5 Br d 1 + 289 0.859405 7 Br d 1 335 -0.859405 8 Br d -1 + 138 0.823674 4 Br d -1 188 -0.823674 5 Br d 1 + 284 -0.823674 7 Br d 1 330 0.823674 8 Br d -1 + 98 0.705458 3 Br d 2 242 0.705458 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.092875D+00 Symmetry=eu + MO Center= 3.3D-12, -2.2D-12, 1.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.021557 3 Br d 1 241 -1.021557 6 Br d 1 + 95 -1.007722 3 Br d -1 239 1.007722 6 Br d -1 + 92 -0.981483 3 Br d 1 236 0.981483 6 Br d 1 + 90 0.965169 3 Br d -1 234 -0.965169 6 Br d -1 + 143 -0.711202 4 Br d -1 335 0.711202 8 Br d -1 + + Vector 323 Occ=0.000000D+00 E= 4.092875D+00 Symmetry=eu + MO Center= 4.6D-12, 3.8D-12, 1.2D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.258179 5 Br d 1 289 1.258179 7 Br d 1 + 188 1.211995 5 Br d 1 284 -1.211995 7 Br d 1 + 143 -1.192753 4 Br d -1 335 1.192753 8 Br d -1 + 138 1.150196 4 Br d -1 330 -1.150196 8 Br d -1 + 198 0.478430 5 Br d 1 294 -0.478430 7 Br d 1 + + Vector 324 Occ=0.000000D+00 E= 4.169040D+00 Symmetry=a1u + MO Center= -1.8D-12, -1.3D-12, -6.8D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.144850 3 Br d 2 242 1.144850 6 Br d 2 + 93 1.046651 3 Br d 2 237 -1.046651 6 Br d 2 + 142 -0.991469 4 Br d -2 190 0.991469 5 Br d -2 + 286 -0.991469 7 Br d -2 334 0.991469 8 Br d -2 + 137 0.906426 4 Br d -2 185 -0.906426 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.219177D+00 Symmetry=eg + MO Center= -1.0D-12, -3.0D-13, -5.0D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.136065 3 Br d 2 242 -1.136065 6 Br d 2 + 93 1.036487 3 Br d 2 237 1.036487 6 Br d 2 + 144 -0.866153 4 Br d 0 336 -0.866153 8 Br d 0 + 190 -0.834264 5 Br d -2 286 -0.834264 7 Br d -2 + 145 0.793012 4 Br d 1 337 0.793012 8 Br d 1 + + Vector 326 Occ=0.000000D+00 E= 4.219177D+00 Symmetry=eg + MO Center= 1.0D-12, 9.3D-13, -7.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 1.000754 4 Br d -2 334 1.000754 8 Br d -2 + 137 -0.917546 4 Br d -2 329 -0.917546 8 Br d -2 + 96 -0.837551 3 Br d 0 240 -0.837551 6 Br d 0 + 13 -0.735296 1 C py 44 0.735296 2 C py + 91 0.714533 3 Br d 0 235 0.714533 6 Br d 0 + + Vector 327 Occ=0.000000D+00 E= 4.229288D+00 Symmetry=eu + MO Center= -1.5D-12, -6.5D-13, 6.6D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.057723 3 Br d 2 242 1.057723 6 Br d 2 + 93 0.964045 3 Br d 2 237 -0.964045 6 Br d 2 + 191 -0.835701 5 Br d -1 287 0.835701 7 Br d -1 + 186 0.812473 5 Br d -1 282 -0.812473 7 Br d -1 + 13 -0.796157 1 C py 44 -0.796157 2 C py + + Vector 328 Occ=0.000000D+00 E= 4.229288D+00 Symmetry=eu + MO Center= -2.4D-12, -8.2D-13, 6.1D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796157 1 C px 43 0.796157 2 C px + 96 -0.776079 3 Br d 0 240 0.776079 6 Br d 0 + 190 0.763152 5 Br d -2 286 -0.763152 7 Br d -2 + 13 -0.719780 1 C py 44 -0.719780 2 C py + 142 0.706825 4 Br d -2 185 -0.708434 5 Br d -2 + + Vector 329 Occ=0.000000D+00 E= 4.254387D+00 Symmetry=a2g + MO Center= 8.9D-13, 6.2D-13, 8.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.004160 3 Br d 2 242 1.004160 6 Br d 2 + 93 -0.885018 3 Br d 2 237 -0.885018 6 Br d 2 + 142 0.869628 4 Br d -2 190 -0.869628 5 Br d -2 + 286 -0.869628 7 Br d -2 334 0.869628 8 Br d -2 + 137 -0.766448 4 Br d -2 185 0.766448 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.274598D+00 Symmetry=a1g + MO Center= 9.1D-13, -3.5D-14, -3.5D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.739123 1 C pz 45 -1.739123 2 C pz + 145 0.856231 4 Br d 1 191 0.856231 5 Br d -1 + 287 0.856231 7 Br d -1 337 0.856231 8 Br d 1 + 140 -0.748079 4 Br d 1 186 -0.748079 5 Br d -1 + 282 -0.748079 7 Br d -1 332 -0.748079 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.296566D+00 Symmetry=a2u + MO Center= 7.9D-13, -3.2D-14, 3.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.479435 1 C pz 45 3.479435 2 C pz + 5 -3.024671 1 C s 36 3.024671 2 C s + 145 1.130297 4 Br d 1 191 1.130297 5 Br d -1 + 287 -1.130297 7 Br d -1 337 -1.130297 8 Br d 1 + 140 -0.987955 4 Br d 1 186 -0.987955 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.318608D+00 Symmetry=eg + MO Center= 1.1D-12, 3.7D-13, -3.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.492516 1 C py 44 -1.492516 2 C py + 21 -0.970434 1 C d -1 52 -0.970434 2 C d -1 + 142 -0.945914 4 Br d -2 192 0.948185 5 Br d 0 + 288 0.948185 7 Br d 0 334 -0.945914 8 Br d -2 + 137 0.879494 4 Br d -2 329 0.879494 8 Br d -2 + + Vector 333 Occ=0.000000D+00 E= 4.318608D+00 Symmetry=eg + MO Center= 4.1D-13, 3.6D-13, -2.7D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.492516 1 C px 43 -1.492516 2 C px + 144 -1.019751 4 Br d 0 336 -1.019751 8 Br d 0 + 23 0.970434 1 C d 1 54 0.970434 2 C d 1 + 139 0.902503 4 Br d 0 331 0.902503 8 Br d 0 + 98 0.890151 3 Br d 2 242 0.890151 6 Br d 2 + + Vector 334 Occ=0.000000D+00 E= 4.334749D+00 Symmetry=eu + MO Center= 1.2D-12, 7.3D-13, 2.6D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.941552 5 Br d -2 286 -0.941552 7 Br d -2 + 142 0.910453 4 Br d -2 334 -0.910453 8 Br d -2 + 185 -0.865664 5 Br d -2 281 0.865664 7 Br d -2 + 96 0.855439 3 Br d 0 240 -0.855439 6 Br d 0 + 137 -0.839557 4 Br d -2 329 0.839557 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.334749D+00 Symmetry=eu + MO Center= 8.7D-13, 2.0D-13, 4.1D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.104151 3 Br d 2 242 -1.104151 6 Br d 2 + 93 -1.002162 3 Br d 2 237 1.002162 6 Br d 2 + 192 0.762386 5 Br d 0 288 -0.762386 7 Br d 0 + 144 -0.719278 4 Br d 0 187 -0.721175 5 Br d 0 + 283 0.721175 7 Br d 0 336 0.719278 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.554278D+00 Symmetry=a2u + MO Center= -3.2D-12, -3.2D-12, 8.0D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.671147 1 C s 35 -5.671147 2 C s + 3 -2.084373 1 C s 34 2.084373 2 C s + 5 -1.670391 1 C s 36 1.670391 2 C s + 68 -1.081547 3 Br s 116 -1.081547 4 Br s + 164 -1.081547 5 Br s 212 1.081547 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.631664D+00 Symmetry=eg + MO Center= 3.7D-12, 2.3D-12, 4.7D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.567071 4 Br s 308 2.567071 8 Br s + 164 -1.976174 5 Br s 260 -1.976174 7 Br s + 12 -1.851032 1 C px 43 1.851032 2 C px + 126 -1.797282 4 Br px 318 1.797282 8 Br px + 9 -1.617809 1 C px 40 1.617809 2 C px + + Vector 338 Occ=0.000000D+00 E= 4.631664D+00 Symmetry=eg + MO Center= -2.4D-12, -1.8D-12, 1.8D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.623044 3 Br s 212 2.623044 6 Br s + 13 -1.851032 1 C py 44 1.851032 2 C py + 164 -1.823254 5 Br s 260 -1.823254 7 Br s + 10 -1.617809 1 C py 41 1.617809 2 C py + 94 -1.576867 3 Br d -2 238 -1.576867 6 Br d -2 + + Vector 339 Occ=0.000000D+00 E= 4.658307D+00 Symmetry=eu + MO Center= -2.5D-12, 1.6D-12, 9.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.894763 3 Br s 212 -3.894763 6 Br s + 116 -2.782372 4 Br s 308 2.782372 8 Br s + 12 2.346606 1 C px 43 2.346606 2 C px + 9 1.795105 1 C px 40 1.795105 2 C px + 20 1.768554 1 C d -2 51 -1.768554 2 C d -2 + + Vector 340 Occ=0.000000D+00 E= 4.658307D+00 Symmetry=eu + MO Center= -2.5D-12, -5.7D-12, -2.8D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 3.855045 5 Br s 260 -3.855045 7 Br s + 116 -2.890882 4 Br s 308 2.890882 8 Br s + 13 2.346606 1 C py 44 2.346606 2 C py + 175 2.306958 5 Br py 271 2.306958 7 Br py + 10 1.795105 1 C py 41 1.795105 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.699544D+00 Symmetry=a2u + MO Center= 8.9D-15, 3.0D-14, 3.0D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.317543 1 C s 35 -14.317543 2 C s + 11 -10.636059 1 C pz 42 -10.636059 2 C pz + 22 4.388971 1 C d 0 53 -4.388971 2 C d 0 + 3 -3.043128 1 C s 34 3.043128 2 C s + 5 -2.422366 1 C s 36 2.422366 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.709807D+00 Symmetry=a1g + MO Center= 6.8D-12, 6.6D-12, -3.1D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.854224 1 C s 35 2.854224 2 C s + 5 2.716391 1 C s 36 2.716391 2 C s + 68 -2.280339 3 Br s 116 -2.280339 4 Br s + 164 -2.280339 5 Br s 212 -2.280339 6 Br s + 260 -2.280339 7 Br s 308 -2.280339 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.579010D+00 Symmetry=eg + MO Center= -3.8D-12, 4.6D-12, 1.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.807027 3 Br s 210 2.807027 6 Br s + 65 -1.898121 3 Br s 209 -1.898121 6 Br s + 67 -1.857610 3 Br s 211 -1.857610 6 Br s + 68 1.585435 3 Br s 212 1.585435 6 Br s + 162 -1.552168 5 Br s 258 -1.552168 7 Br s + + Vector 344 Occ=0.000000D+00 E= 7.579010D+00 Symmetry=eg + MO Center= 5.2D-15, -1.3D-15, 6.6D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.516783 4 Br s 306 2.516783 8 Br s + 162 -2.345131 5 Br s 258 -2.345131 7 Br s + 113 -1.701857 4 Br s 305 -1.701857 8 Br s + 115 -1.665534 4 Br s 307 -1.665534 8 Br s + 161 1.585785 5 Br s 257 1.585785 7 Br s + + Vector 345 Occ=0.000000D+00 E= 7.604898D+00 Symmetry=a2u + MO Center= 3.9D-12, -4.4D-12, 9.0D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.800057 1 C s 36 -3.800057 2 C s + 66 -1.989933 3 Br s 114 -1.989933 4 Br s + 162 -1.989933 5 Br s 210 1.989933 6 Br s + 258 1.989933 7 Br s 306 1.989933 8 Br s + 4 -1.770734 1 C s 35 1.770734 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.665821D+00 Symmetry=a1g + MO Center= -4.2D-13, 1.2D-13, 3.0D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.637241 1 C s 36 2.637241 2 C s + 66 -2.027550 3 Br s 114 -2.027550 4 Br s + 162 -2.027550 5 Br s 210 -2.027550 6 Br s + 258 -2.027550 7 Br s 306 -2.027550 8 Br s + 67 1.475720 3 Br s 68 -1.473570 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.703653D+00 Symmetry=eu + MO Center= -4.9D-14, -3.9D-14, 4.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548083 5 Br s 258 2.548083 7 Br s + 114 2.403959 4 Br s 306 -2.403959 8 Br s + 163 1.756894 5 Br s 259 -1.756894 7 Br s + 161 1.703989 5 Br s 257 -1.703989 7 Br s + 115 -1.657521 4 Br s 307 1.657521 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.703653D+00 Symmetry=eu + MO Center= 3.7D-13, -3.4D-13, -1.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859063 3 Br s 210 -2.859063 6 Br s + 67 -1.971313 3 Br s 211 1.971313 6 Br s + 65 -1.911952 3 Br s 209 1.911952 6 Br s + 68 1.656829 3 Br s 212 -1.656829 6 Br s + 114 -1.554346 4 Br s 306 1.554346 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203315D+01 Symmetry=a1g + MO Center= -2.3D-16, -4.4D-16, 1.1D-12, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.292154 1 C s 35 2.292154 2 C s + 3 -1.578985 1 C s 34 -1.578985 2 C s + 2 1.248621 1 C s 33 1.248621 2 C s + 1 -0.984742 1 C s 32 -0.984742 2 C s + 5 -0.562292 1 C s 36 -0.562292 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.212926D+01 Symmetry=a2u + MO Center= 1.2D-16, -1.3D-15, -1.1D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.298081 1 C s 36 3.298081 2 C s + 4 3.015836 1 C s 35 -3.015836 2 C s + 3 -1.701672 1 C s 34 1.701672 2 C s + 2 1.252677 1 C s 33 -1.252677 2 C s + 14 1.028281 1 C pz 45 1.028281 2 C pz + center of mass -------------- @@ -31754,6390 +24851,190 @@ vdw 4 DOI 10.1002/jcc.21759 moments of inertia (a.u.) ------------------ - 6510.294383746209 -0.000000000000 0.000000000000 - -0.000000000000 6510.294383746210 0.000000000000 - 0.000000000000 0.000000000000 5680.174241527126 - + 6489.759050386595 0.000000000000 0.000000000000 + 0.000000000000 6489.759050386595 -0.000000000000 + 0.000000000000 -0.000000000000 5646.278968061793 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 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 -86.636838 -665.236604 -665.236604 1243.836370 - 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 -86.636838 -665.236604 -665.236604 1243.836370 - 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 - 2 0 0 2 -89.121355 -849.820168 -849.820168 1610.518980 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 8 - No. of electrons : 222 - Alpha electrons : 111 - Beta electrons : 111 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - PW6B95 Method XC Functional - Hartree-Fock (Exact) Exchange 0.280 - PW6B95 GGA Exchange Functional 0.720 - PW6B95 Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 - Br 1.15 140 13.0 974 - Grid pruning is: on - Number of quadrature shells: 210 - 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 - -------------------------- - - - vdw 4 DOI 10.1002/jcc.21759 - - - - charge = 0.00 - wavefunction = closed shell - - Rotation of axis - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.000000 -0.000000 1.448819 -0.000000 0.000000 -0.009890 - 2 C -0.000000 0.000000 -1.448819 0.000000 -0.000000 0.009890 - 3 Br -2.433728 2.433728 2.747579 -0.001802 0.001802 0.001556 - 4 Br 3.324534 0.890806 2.747579 0.002462 0.000660 0.001556 - 5 Br -0.890806 -3.324534 2.747579 -0.000660 -0.002462 0.001556 - 6 Br 2.433728 -2.433728 -2.747579 0.001802 -0.001802 -0.001556 - 7 Br 0.890806 3.324534 -2.747579 0.000660 0.002462 -0.001556 - 8 Br -3.324534 -0.890806 -2.747579 -0.002462 -0.000660 -0.001556 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 3.26 | - ---------------------------------------- - | WALL | 0.02 | 3.26 | - ---------------------------------------- - no constraints, skipping 0.000000000000000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -15528.35024731 -9.2D-04 0.00522 0.00171 0.01927 0.03123 129.9 - - - - - 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 1.53336 -0.00522 - 2 Stretch 1 3 1.94668 0.00293 - 3 Stretch 1 4 1.94668 0.00293 - 4 Stretch 1 5 1.94668 0.00293 - 5 Stretch 2 6 1.94668 0.00293 - 6 Stretch 2 7 1.94668 0.00293 - 7 Stretch 2 8 1.94668 0.00293 - 8 Bend 1 2 6 110.67390 0.00052 - 9 Bend 1 2 7 110.67390 0.00052 - 10 Bend 1 2 8 110.67390 0.00052 - 11 Bend 2 1 3 110.67390 0.00052 - 12 Bend 2 1 4 110.67390 0.00052 - 13 Bend 2 1 5 110.67390 0.00052 - 14 Bend 3 1 4 108.24223 -0.00054 - 15 Bend 3 1 5 108.24223 -0.00054 - 16 Bend 4 1 5 108.24223 -0.00054 - 17 Bend 6 2 7 108.24223 -0.00054 - 18 Bend 6 2 8 108.24223 -0.00054 - 19 Bend 7 2 8 108.24223 -0.00054 - 20 Torsion 3 1 2 6 180.00000 -0.00000 - 21 Torsion 3 1 2 7 60.00000 -0.00000 - 22 Torsion 3 1 2 8 -60.00000 0.00000 - 23 Torsion 4 1 2 6 60.00000 -0.00000 - 24 Torsion 4 1 2 7 -60.00000 -0.00000 - 25 Torsion 4 1 2 8 180.00000 -0.00000 - 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 -180.00000 0.00000 - 28 Torsion 5 1 2 8 60.00000 0.00000 - - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - - NWChem DFT Module - ----------------- - - - vdw 4 DOI 10.1002/jcc.21759 - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g - - - Symmetry analysis of basis - -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - - 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 -0.00000000 0.00000000 0.77289036 - 2 C 6.0000 -0.00000000 0.00000000 -0.77289036 - 3 Br 35.0000 -1.28654957 1.28654957 1.44754149 - 4 Br 35.0000 1.75745939 0.47090982 1.44754149 - 5 Br 35.0000 -0.47090982 -1.75745939 1.44754149 - 6 Br 35.0000 1.28654957 -1.28654957 -1.44754149 - 7 Br 35.0000 0.47090982 1.75745939 -1.44754149 - 8 Br 35.0000 -1.75745939 -0.47090982 -1.44754149 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - - - Effective nuclear repulsion energy (a.u.) 3378.0950315205 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.54578 - 2 Stretch 1 3 1.94051 - 3 Stretch 1 4 1.94051 - 4 Stretch 1 5 1.94051 - 5 Stretch 2 6 1.94051 - 6 Stretch 2 7 1.94051 - 7 Stretch 2 8 1.94051 - 8 Bend 1 2 6 110.34469 - 9 Bend 1 2 7 110.34469 - 10 Bend 1 2 8 110.34469 - 11 Bend 2 1 3 110.34469 - 12 Bend 2 1 4 110.34469 - 13 Bend 2 1 5 110.34469 - 14 Bend 3 1 4 108.58380 - 15 Bend 3 1 5 108.58380 - 16 Bend 4 1 5 108.58380 - 17 Bend 6 2 7 108.58380 - 18 Bend 6 2 8 108.58380 - 19 Bend 7 2 8 108.58380 - 20 Torsion 3 1 2 6 180.00000 - 21 Torsion 3 1 2 7 60.00000 - 22 Torsion 3 1 2 8 -60.00000 - 23 Torsion 4 1 2 6 60.00000 - 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 -180.00000 - 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 180.00000 - 28 Torsion 5 1 2 8 60.00000 - - - Caching 1-el integrals - Rotation of axis - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 8 - No. of electrons : 222 - Alpha electrons : 111 - Beta electrons : 111 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - PW6B95 Method XC Functional - Hartree-Fock (Exact) Exchange 0.280 - PW6B95 GGA Exchange Functional 0.720 - PW6B95 Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 - Br 1.15 140 13.0 974 - Grid pruning is: on - Number of quadrature shells: 210 - 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 - - - - 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 -0.00000000 0.00000000 0.77289036 - 2 C 6.0000 -0.00000000 0.00000000 -0.77289036 - 3 Br 35.0000 -1.28654957 1.28654957 1.44754149 - 4 Br 35.0000 1.75745939 0.47090982 1.44754149 - 5 Br 35.0000 -0.47090982 -1.75745939 1.44754149 - 6 Br 35.0000 1.28654957 -1.28654957 -1.44754149 - 7 Br 35.0000 0.47090982 1.75745939 -1.44754149 - 8 Br 35.0000 -1.75745939 -0.47090982 -1.44754149 - - Atomic Mass - ----------- - - C 12.000000 - Br 79.916500 - - - Effective nuclear repulsion energy (a.u.) 3378.0950315205 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - - Symmetry information - -------------------- - - Group name D3d - Group number 33 - Group order 12 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.54578 - 2 Stretch 1 3 1.94051 - 3 Stretch 1 4 1.94051 - 4 Stretch 1 5 1.94051 - 5 Stretch 2 6 1.94051 - 6 Stretch 2 7 1.94051 - 7 Stretch 2 8 1.94051 - 8 Bend 1 2 6 110.34469 - 9 Bend 1 2 7 110.34469 - 10 Bend 1 2 8 110.34469 - 11 Bend 2 1 3 110.34469 - 12 Bend 2 1 4 110.34469 - 13 Bend 2 1 5 110.34469 - 14 Bend 3 1 4 108.58380 - 15 Bend 3 1 5 108.58380 - 16 Bend 4 1 5 108.58380 - 17 Bend 6 2 7 108.58380 - 18 Bend 6 2 8 108.58380 - 19 Bend 7 2 8 108.58380 - 20 Torsion 3 1 2 6 180.00000 - 21 Torsion 3 1 2 7 60.00000 - 22 Torsion 3 1 2 8 -60.00000 - 23 Torsion 4 1 2 6 60.00000 - 24 Torsion 4 1 2 7 -60.00000 - 25 Torsion 4 1 2 8 -180.00000 - 26 Torsion 5 1 2 6 -60.00000 - 27 Torsion 5 1 2 7 180.00000 - 28 Torsion 5 1 2 8 60.00000 - - Dispersion Parameters - --------------------- - - DFT-D3BJ Model - s6 scale factor : 1.000000000000 - s8 scale factor : 0.725700000000 - a1 parameter : 0.207600000000 - a2 parameter : 6.375000000000 - vdW contrib : -0.016765018047 - - - Loading old vectors from job with title : - -vdw 4 DOI 10.1002/jcc.21759 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1g 2 a1u 3 a2g 4 a2u 5 eg - 6 eu - - Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g - 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu - 66 eu 67 eg 68 eg 69 eu 70 eu - 71 eg 72 eg 73 a2g 74 a1u 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu - 91 eg 92 eg 93 a1g 94 a2u 95 a1g - 96 eu 97 eu 98 eg 99 eg 100 eg - 101 eg 102 a1g 103 a2u 104 eu 105 eu - 106 eu 107 eu 108 a1u 109 eg 110 eg - 111 a2g 112 a1g 113 a2u 114 eu 115 eu - 116 eg 117 eg 118 a2u 119 a1g 120 eu - 121 eu - - Time after variat. SCF: 130.4 - Time prior to 1st pass: 130.4 - - Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.000 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 8171372 - - - !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated - - Symmetry fudging - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.17 26171294 - Stack Space remaining (MW): 26.21 26211388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3503636680 -1.89D+04 5.09D-05 1.03D-03 132.7 - - !! scf_movecs_sym_adapt: 13 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3504940624 -1.30D-04 2.16D-05 1.04D-04 136.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3504641910 2.99D-05 1.41D-05 3.71D-04 139.5 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3505064317 -4.22D-05 2.47D-06 3.63D-06 143.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -15528.3505068932 -4.61D-07 8.20D-07 3.23D-07 146.6 - - - Total DFT energy = -15528.350506893192 - One electron energy = -28349.003147430612 - Coulomb energy = 10008.502329818135 - Exchange-Corr. energy = -565.927955783126 - Nuclear repulsion energy = 3378.095031520456 - - Dispersion correction = -0.016765018047 - - Numeric. integr. density = 222.000000309025 - - Total iterative time = 16.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1g 15.0 15.0 - a1u 5.0 5.0 - a2g 5.0 5.0 - a2u 14.0 14.0 - eg 36.0 36.0 - eu 36.0 36.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eu - MO Center= -1.1D-16, -2.8D-17, -6.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479897 5 Br s 415 -0.479897 7 Br s - 190 -0.383447 4 Br s 490 0.383447 8 Br s - 115 -0.096450 3 Br s 340 0.096450 6 Br s - 267 0.084350 5 Br s 417 -0.084350 7 Br s - 192 -0.067397 4 Br s 492 0.067397 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eu - MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498451 3 Br s 340 -0.498451 6 Br s - 190 -0.332754 4 Br s 490 0.332754 8 Br s - 265 -0.165698 5 Br s 415 0.165698 7 Br s - 117 0.087612 3 Br s 342 -0.087612 6 Br s - 192 -0.058487 4 Br s 492 0.058487 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eg - MO Center= 2.2D-16, -3.9D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 -0.442936 5 Br s 415 -0.442936 7 Br s - 115 0.436347 3 Br s 340 0.436347 6 Br s - 267 -0.077854 5 Br s 417 -0.077854 7 Br s - 117 0.076695 3 Br s 342 0.076695 6 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=eg - MO Center= 7.8D-16, -2.2D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.507654 4 Br s 490 0.507654 8 Br s - 115 -0.259533 3 Br s 340 -0.259533 6 Br s - 265 -0.248121 5 Br s 415 -0.248121 7 Br s - 192 0.089229 4 Br s 492 0.089229 8 Br s - 117 -0.045617 3 Br s 342 -0.045617 6 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=a2u - MO Center= 9.7D-17, -3.9D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837767D+02 Symmetry=a1g - MO Center= -1.4D-17, -3.9D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=eg - MO Center= -5.6D-17, -1.7D-16, -1.1D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -0.287772 4 Br s 494 -0.287772 8 Br s - 119 0.279283 3 Br s 344 0.279283 6 Br s - 193 -0.209439 4 Br s 493 -0.209439 8 Br s - 118 0.203261 3 Br s 343 0.203261 6 Br s - 190 0.140991 4 Br s 490 0.140991 8 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=eg - MO Center= 1.4D-17, 1.9D-16, 3.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.327389 5 Br s 419 0.327389 7 Br s - 268 0.238273 5 Br s 418 0.238273 7 Br s - 119 -0.171047 3 Br s 344 -0.171047 6 Br s - 265 -0.160401 5 Br s 415 -0.160401 7 Br s - 194 -0.156342 4 Br s 494 -0.156342 8 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=eu - MO Center= 2.8D-16, 5.6D-17, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309560 5 Br s 419 -0.309560 7 Br s - 194 -0.247335 4 Br s 494 0.247335 8 Br s - 268 0.225307 5 Br s 418 -0.225307 7 Br s - 193 -0.180018 4 Br s 493 0.180018 8 Br s - 265 -0.151670 5 Br s 415 0.151670 7 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=eu - MO Center= 2.8D-17, -3.9D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321523 3 Br s 344 -0.321523 6 Br s - 118 0.234015 3 Br s 343 -0.234015 6 Br s - 194 -0.214650 4 Br s 494 0.214650 8 Br s - 115 -0.157532 3 Br s 340 0.157532 6 Br s - 193 -0.156229 4 Br s 493 0.156229 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=a2u - MO Center= 4.2D-17, -1.7D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279298D+01 Symmetry=a1g - MO Center= -4.2D-17, -8.3D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=a2u - MO Center= 1.8D-16, 5.6D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366879 4 Br px 277 -0.366879 5 Br py - 427 -0.366879 7 Br py 501 0.366879 8 Br px - 126 -0.268574 3 Br px 127 0.268574 3 Br py - 351 -0.268574 6 Br px 352 0.268574 6 Br py - 128 0.147276 3 Br pz 203 0.147276 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=a1g - MO Center= 2.8D-17, 1.7D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366879 4 Br px 277 -0.366879 5 Br py - 427 0.366879 7 Br py 501 -0.366879 8 Br px - 126 -0.268574 3 Br px 127 0.268574 3 Br py - 351 0.268574 6 Br px 352 -0.268574 6 Br py - 128 0.147276 3 Br pz 203 0.147276 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eg - MO Center= 2.8D-16, 4.3D-16, -6.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.468491 5 Br py 427 -0.468491 7 Br py - 201 0.427344 4 Br px 501 -0.427344 8 Br px - 278 -0.188067 5 Br pz 428 0.188067 7 Br pz - 203 0.171549 4 Br pz 503 -0.171549 8 Br pz - 276 0.125532 5 Br px 426 -0.125532 7 Br px - - Vector 16 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eg - MO Center= 5.6D-16, -3.3D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.378624 3 Br px 127 -0.378624 3 Br py - 351 -0.378624 6 Br px 352 0.378624 6 Br py - 201 0.294240 4 Br px 501 -0.294240 8 Br px - 277 -0.222971 5 Br py 427 0.222971 7 Br py - 128 -0.207624 3 Br pz 353 0.207624 6 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eu - MO Center= -1.1D-16, 7.6D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.490632 5 Br py 427 0.490632 7 Br py - 201 0.391467 4 Br px 501 0.391467 8 Br px - 278 -0.196955 5 Br pz 428 -0.196955 7 Br pz - 203 0.157147 4 Br pz 503 0.157147 8 Br pz - 276 0.131464 5 Br px 426 0.131464 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656678D+01 Symmetry=eu - MO Center= 1.4D-16, 0.0D+00, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.372819 3 Br px 127 -0.372819 3 Br py - 351 0.372819 6 Br px 352 -0.372819 6 Br py - 201 0.340519 4 Br px 501 0.340519 8 Br px - 128 -0.204441 3 Br pz 353 -0.204441 6 Br pz - 277 -0.168761 5 Br py 427 -0.168761 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=a1g - MO Center= 2.8D-17, 5.0D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379833 3 Br pz 203 0.379833 4 Br pz - 278 0.379833 5 Br pz 353 -0.379833 6 Br pz - 428 -0.379833 7 Br pz 503 -0.379833 8 Br pz - 201 -0.142262 4 Br px 277 0.142262 5 Br py - 427 -0.142262 7 Br py 501 0.142262 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=a2u - MO Center= 1.7D-16, 1.7D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379833 3 Br pz 203 0.379833 4 Br pz - 278 0.379833 5 Br pz 353 0.379833 6 Br pz - 428 0.379833 7 Br pz 503 0.379833 8 Br pz - 201 -0.142262 4 Br px 277 0.142262 5 Br py - 427 0.142262 7 Br py 501 -0.142262 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=eg - MO Center= -4.4D-16, 0.0D+00, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.536397 3 Br pz 353 -0.536397 6 Br pz - 203 -0.293069 4 Br pz 503 0.293069 8 Br pz - 278 -0.243327 5 Br pz 428 0.243327 7 Br pz - 126 0.147071 3 Br px 127 -0.147070 3 Br py - 351 -0.147071 6 Br px 352 0.147070 6 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=eg - MO Center= 1.7D-16, 1.1D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 -0.478892 5 Br pz 428 0.478892 7 Br pz - 203 0.450174 4 Br pz 503 -0.450174 8 Br pz - 277 -0.179364 5 Br py 427 0.179364 7 Br py - 201 -0.168607 4 Br px 501 0.168607 8 Br px - 276 -0.048063 5 Br px 426 0.048063 7 Br px - - Vector 23 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=eu - MO Center= 5.6D-17, -6.1D-16, 5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.507752 5 Br pz 428 0.507752 7 Br pz - 203 -0.405700 4 Br pz 503 -0.405700 8 Br pz - 277 0.190173 5 Br py 427 0.190173 7 Br py - 201 0.151950 4 Br px 501 0.151950 8 Br px - 128 -0.102052 3 Br pz 353 -0.102052 6 Br pz - - Vector 24 Occ=2.000000D+00 E=-5.656272D+01 Symmetry=eu - MO Center= -1.4D-16, 5.6D-17, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527382 3 Br pz 353 0.527382 6 Br pz - 203 -0.352071 4 Br pz 503 -0.352071 8 Br pz - 278 -0.175311 5 Br pz 428 -0.175311 7 Br pz - 126 0.144600 3 Br px 127 -0.144598 3 Br py - 351 0.144600 6 Br px 352 -0.144598 6 Br py - - Vector 25 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=eu - MO Center= 1.7D-16, -1.4D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526144 5 Br px 426 0.526144 7 Br px - 202 -0.420077 4 Br py 502 -0.420077 8 Br py - 277 -0.140979 5 Br py 427 -0.140979 7 Br py - 201 0.112558 4 Br px 501 0.112558 8 Br px - 126 0.077645 3 Br px 127 0.077648 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=eu - MO Center= 5.8D-16, -5.6D-17, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399920 3 Br px 127 0.399920 3 Br py - 351 0.399920 6 Br px 352 0.399920 6 Br py - 202 0.365006 4 Br py 502 0.365006 8 Br py - 276 0.181293 5 Br px 426 0.181293 7 Br px - 201 -0.097805 4 Br px 501 -0.097805 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=eg - MO Center= 2.2D-16, -4.7D-16, -1.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.555090 5 Br px 426 -0.555090 7 Br px - 202 -0.311852 4 Br py 502 0.311852 8 Br py - 126 0.178062 3 Br px 127 0.178064 3 Br py - 351 -0.178062 6 Br px 352 -0.178064 6 Br py - 277 -0.148736 5 Br py 427 0.148736 7 Br py - - Vector 28 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=eg - MO Center= -6.2D-17, 2.8D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.460915 4 Br py 502 -0.460915 8 Br py - 126 0.366413 3 Br px 127 0.366412 3 Br py - 351 -0.366413 6 Br px 352 -0.366412 6 Br py - 201 -0.123503 4 Br px 501 0.123503 8 Br px - 276 0.039613 5 Br px 426 -0.039613 7 Br px - - Vector 29 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=a2g - MO Center= -1.7D-16, -8.3D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656267D+01 Symmetry=a1u - MO Center= -1.8D-16, 3.3D-16, 3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049462D+01 Symmetry=a1g - MO Center= -8.5D-22, 8.9D-21, -1.9D-16, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390749 1 C s 58 0.390749 2 C s - 3 0.256652 1 C s 60 0.256652 2 C s - 4 0.130530 1 C s 61 0.130530 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049439D+01 Symmetry=a2u - MO Center= -3.9D-18, 1.4D-17, 7.1D-17, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390782 1 C s 58 -0.390782 2 C s - 3 0.256703 1 C s 60 -0.256703 2 C s - 4 0.130537 1 C s 61 -0.130537 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831220D+00 Symmetry=eg - MO Center= 4.7D-10, 5.5D-11, 5.0D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.354012 4 Br s 496 0.354012 8 Br s - 271 -0.330464 5 Br s 421 -0.330464 7 Br s - 197 0.280536 4 Br s 497 0.280536 8 Br s - 194 -0.263253 4 Br s 494 -0.263253 8 Br s - 272 -0.261876 5 Br s 422 -0.261876 7 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831220D+00 Symmetry=eg - MO Center= 2.2D-10, 1.0D-10, -1.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.395182 3 Br s 346 0.395182 6 Br s - 122 0.313162 3 Br s 347 0.313162 6 Br s - 119 -0.293868 3 Br s 344 -0.293868 6 Br s - 271 -0.217985 5 Br s 421 -0.217985 7 Br s - 196 -0.177198 4 Br s 496 -0.177198 8 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eu - MO Center= -3.4D-10, 5.3D-11, -2.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374357 5 Br s 421 -0.374357 7 Br s - 196 -0.299116 4 Br s 496 0.299116 8 Br s - 272 0.296316 5 Br s 422 -0.296316 7 Br s - 269 -0.278231 5 Br s 419 0.278231 7 Br s - 197 -0.236760 4 Br s 497 0.236760 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831219D+00 Symmetry=eu - MO Center= -2.3D-10, -1.7D-10, -4.2D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388830 3 Br s 346 -0.388830 6 Br s - 122 0.307772 3 Br s 347 -0.307772 6 Br s - 119 -0.288987 3 Br s 344 0.288987 6 Br s - 196 -0.259576 4 Br s 496 0.259576 8 Br s - 197 -0.205463 4 Br s 497 0.205463 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831217D+00 Symmetry=a2u - MO Center= -7.7D-11, -6.5D-11, -2.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279887 3 Br s 196 0.279887 4 Br s - 271 0.279887 5 Br s 346 -0.279887 6 Br s - 421 -0.279887 7 Br s 496 -0.279887 8 Br s - 122 0.221891 3 Br s 197 0.221891 4 Br s - 272 0.221891 5 Br s 347 -0.221891 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831215D+00 Symmetry=a1g - MO Center= -4.3D-11, 2.9D-11, 2.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279697 3 Br s 196 0.279697 4 Br s - 271 0.279697 5 Br s 346 0.279697 6 Br s - 421 0.279697 7 Br s 496 0.279697 8 Br s - 122 0.222181 3 Br s 197 0.222181 4 Br s - 272 0.222181 5 Br s 347 0.222181 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641613D+00 Symmetry=eg - MO Center= 2.2D-16, -4.4D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.243989 3 Br px 130 -0.243988 3 Br py - 354 -0.243989 6 Br px 355 0.243988 6 Br py - 280 -0.176983 5 Br py 430 0.176983 7 Br py - 204 0.156307 4 Br px 504 -0.156307 8 Br px - 126 -0.153561 3 Br px 127 0.153561 3 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641613D+00 Symmetry=eg - MO Center= 2.2D-16, 0.0D+00, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.294612 4 Br px 504 -0.294612 8 Br px - 280 0.282674 5 Br py 430 -0.282674 7 Br py - 201 -0.185421 4 Br px 501 0.185421 8 Br px - 207 0.179839 4 Br px 507 -0.179839 8 Br px - 277 -0.177908 5 Br py 427 0.177908 7 Br py - - Vector 41 Occ=2.000000D+00 E=-6.641613D+00 Symmetry=eu - MO Center= 1.1D-16, -1.4D-17, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.315247 5 Br py 430 0.315247 7 Br py - 204 0.251885 4 Br px 504 0.251885 8 Br px - 277 -0.198410 5 Br py 427 -0.198410 7 Br py - 283 0.192440 5 Br py 433 0.192440 7 Br py - 201 -0.158531 4 Br px 501 -0.158531 8 Br px - - Vector 42 Occ=2.000000D+00 E=-6.641613D+00 Symmetry=eu - MO Center= 2.8D-16, -2.8D-16, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239699 3 Br px 130 -0.239698 3 Br py - 354 0.239699 6 Br px 355 -0.239698 6 Br py - 204 0.218590 4 Br px 504 0.218590 8 Br px - 126 -0.150861 3 Br px 127 0.150861 3 Br py - 351 -0.150861 6 Br px 352 0.150861 6 Br py - - Vector 43 Occ=2.000000D+00 E=-6.641612D+00 Symmetry=a2u - MO Center= 8.3D-17, -2.8D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235815 4 Br px 280 -0.235815 5 Br py - 430 -0.235815 7 Br py 504 0.235815 8 Br px - 129 -0.172628 3 Br px 130 0.172628 3 Br py - 354 -0.172628 6 Br px 355 0.172628 6 Br py - 201 -0.148423 4 Br px 277 0.148423 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641611D+00 Symmetry=a1g - MO Center= 3.2D-16, -2.8D-16, -4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235820 4 Br px 280 -0.235820 5 Br py - 430 0.235820 7 Br py 504 -0.235820 8 Br px - 129 -0.172632 3 Br px 130 0.172632 3 Br py - 354 0.172632 6 Br px 355 -0.172632 6 Br py - 201 -0.148424 4 Br px 277 0.148424 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628914D+00 Symmetry=eg - MO Center= 5.6D-17, 1.4D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 0.316074 4 Br pz 506 -0.316074 8 Br pz - 281 -0.279477 5 Br pz 431 0.279477 7 Br pz - 203 -0.198787 4 Br pz 503 0.198787 8 Br pz - 209 0.192816 4 Br pz 509 -0.192816 8 Br pz - 278 0.175770 5 Br pz 428 -0.175770 7 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628914D+00 Symmetry=eg - MO Center= 3.9D-16, -5.6D-17, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.343841 3 Br pz 356 -0.343841 6 Br pz - 128 -0.216250 3 Br pz 353 0.216250 6 Br pz - 134 0.209755 3 Br pz 359 -0.209755 6 Br pz - 281 -0.203615 5 Br pz 431 0.203615 7 Br pz - 206 -0.140227 4 Br pz 506 0.140227 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628914D+00 Symmetry=eu - MO Center= 1.1D-16, -1.4D-16, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.326851 5 Br pz 431 0.326851 7 Br pz - 206 -0.261157 4 Br pz 506 -0.261157 8 Br pz - 278 -0.205565 5 Br pz 428 -0.205565 7 Br pz - 284 0.199392 5 Br pz 434 0.199392 7 Br pz - 203 0.164249 4 Br pz 503 0.164249 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628914D+00 Symmetry=eu - MO Center= -3.4D-11, 2.3D-11, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339487 3 Br pz 356 0.339487 6 Br pz - 206 -0.226636 4 Br pz 506 -0.226636 8 Br pz - 128 -0.213512 3 Br pz 353 -0.213512 6 Br pz - 134 0.207100 3 Br pz 359 0.207100 6 Br pz - 203 0.142537 4 Br pz 503 0.142537 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628913D+00 Symmetry=a2u - MO Center= 1.8D-16, 2.2D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244512 3 Br pz 206 0.244512 4 Br pz - 281 0.244512 5 Br pz 356 0.244512 6 Br pz - 431 0.244512 7 Br pz 506 0.244512 8 Br pz - 128 -0.153776 3 Br pz 203 -0.153776 4 Br pz - 278 -0.153776 5 Br pz 353 -0.153776 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628912D+00 Symmetry=a1g - MO Center= 3.4D-11, -2.3D-11, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244503 3 Br pz 206 0.244503 4 Br pz - 281 0.244503 5 Br pz 356 -0.244503 6 Br pz - 431 -0.244503 7 Br pz 506 -0.244503 8 Br pz - 128 -0.153777 3 Br pz 203 -0.153777 4 Br pz - 278 -0.153777 5 Br pz 353 0.153777 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628757D+00 Symmetry=a2g - MO Center= -1.4D-17, -1.1D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253364 4 Br py 279 0.253364 5 Br px - 429 -0.253364 7 Br px 505 -0.253364 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628757D+00 Symmetry=a1u - MO Center= -1.4D-16, -3.9D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253357 4 Br py 279 0.253357 5 Br px - 429 0.253357 7 Br px 505 0.253357 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628756D+00 Symmetry=eu - MO Center= 3.1D-16, -5.0D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.257712 3 Br px 130 0.257750 3 Br py - 354 0.257712 6 Br px 355 0.257750 6 Br py - 205 0.233709 4 Br py 505 0.233709 8 Br py - 126 -0.162081 3 Br px 127 -0.162104 3 Br py - 351 -0.162081 6 Br px 352 -0.162104 6 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628756D+00 Symmetry=eu - MO Center= 5.6D-17, 5.6D-17, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.338170 5 Br px 429 0.338170 7 Br px - 205 -0.271592 4 Br py 505 -0.271592 8 Br py - 276 -0.212682 5 Br px 426 -0.212682 7 Br px - 282 0.206296 5 Br px 432 0.206296 7 Br px - 202 0.170810 4 Br py 502 0.170810 8 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628756D+00 Symmetry=eg - MO Center= -4.4D-16, -2.2D-16, -5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.358298 4 Br py 505 -0.358298 8 Br py - 202 -0.225344 4 Br py 502 0.225344 8 Br py - 208 0.218600 4 Br py 508 -0.218600 8 Br py - 279 -0.178690 5 Br px 429 0.178690 7 Br px - 129 0.131730 3 Br px 130 0.131340 3 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628756D+00 Symmetry=eg - MO Center= 4.4D-16, 0.0D+00, -1.0D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.310561 5 Br px 429 -0.310561 7 Br px - 129 0.226815 3 Br px 130 0.227041 3 Br py - 354 -0.226815 6 Br px 355 -0.227041 6 Br py - 276 -0.195320 5 Br px 426 0.195320 7 Br px - 282 0.189477 5 Br px 432 -0.189477 7 Br px - - Vector 57 Occ=2.000000D+00 E=-2.722861D+00 Symmetry=a1g - MO Center= -4.6D-09, -1.0D-09, -1.2D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262940 3 Br d -2 372 0.262940 6 Br d -2 - 226 -0.227713 4 Br d 2 301 0.227713 5 Br d 2 - 451 0.227713 7 Br d 2 526 -0.227713 8 Br d 2 - 225 0.197784 4 Br d 1 298 0.197784 5 Br d -1 - 448 0.197784 7 Br d -1 525 0.197784 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722860D+00 Symmetry=a2u - MO Center= -4.5D-09, -9.7D-10, 1.2D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263081 3 Br d -2 372 -0.263081 6 Br d -2 - 226 -0.227834 4 Br d 2 301 0.227834 5 Br d 2 - 451 -0.227834 7 Br d 2 526 0.227834 8 Br d 2 - 225 0.197399 4 Br d 1 298 0.197399 5 Br d -1 - 448 -0.197399 7 Br d -1 525 -0.197399 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722823D+00 Symmetry=eu - MO Center= 1.1D-09, 3.2D-09, -1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.304216 5 Br d 2 451 -0.304216 7 Br d 2 - 298 0.265397 5 Br d -1 448 -0.265397 7 Br d -1 - 226 0.243322 4 Br d 2 526 -0.243322 8 Br d 2 - 225 -0.212098 4 Br d 1 525 0.212098 8 Br d 1 - 297 -0.175164 5 Br d -2 447 0.175164 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722823D+00 Symmetry=eu - MO Center= -3.0D-08, -7.1D-08, -8.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.364612 3 Br d -2 372 -0.364612 6 Br d -2 - 226 0.210322 4 Br d 2 526 -0.210322 8 Br d 2 - 148 -0.201824 3 Br d -1 150 -0.201713 3 Br d 1 - 373 0.201824 6 Br d -1 375 0.201713 6 Br d 1 - 225 -0.183918 4 Br d 1 525 0.183918 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722822D+00 Symmetry=eg - MO Center= 2.2D-08, 7.3D-08, 9.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.313176 4 Br d 2 526 0.313176 8 Br d 2 - 225 -0.273598 4 Br d 1 525 -0.273598 8 Br d 1 - 147 0.253285 3 Br d -2 372 0.253285 6 Br d -2 - 222 0.181186 4 Br d -2 522 0.181186 8 Br d -2 - 224 -0.148128 4 Br d 0 524 -0.148128 8 Br d 0 - - Vector 62 Occ=2.000000D+00 E=-2.722822D+00 Symmetry=eg - MO Center= 1.6D-08, -3.1D-09, -1.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.307338 5 Br d 2 451 0.307338 7 Br d 2 - 147 -0.271550 3 Br d -2 372 -0.271550 6 Br d -2 - 298 0.268534 5 Br d -1 448 0.268534 7 Br d -1 - 297 -0.177927 5 Br d -2 447 -0.177927 7 Br d -2 - 148 0.150109 3 Br d -1 150 0.150563 3 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719168D+00 Symmetry=a1g - MO Center= -1.1D-08, -4.0D-09, -2.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250183 4 Br d 1 298 0.250183 5 Br d -1 - 448 0.250183 7 Br d -1 525 0.250183 8 Br d 1 - 149 -0.204840 3 Br d 0 224 -0.204840 4 Br d 0 - 299 -0.204840 5 Br d 0 374 -0.204840 6 Br d 0 - 449 -0.204840 7 Br d 0 524 -0.204840 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719163D+00 Symmetry=a2u - MO Center= -1.4D-08, -2.3D-10, 2.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250500 4 Br d 1 298 0.250500 5 Br d -1 - 448 -0.250500 7 Br d -1 525 -0.250500 8 Br d 1 - 149 -0.204709 3 Br d 0 224 -0.204709 4 Br d 0 - 299 -0.204709 5 Br d 0 374 0.204709 6 Br d 0 - 449 0.204709 7 Br d 0 524 0.204709 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719154D+00 Symmetry=eu - MO Center= -2.6D-08, 5.6D-08, -9.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333189 5 Br d -1 448 -0.333189 7 Br d -1 - 299 -0.274219 5 Br d 0 449 0.274220 7 Br d 0 - 225 -0.265787 4 Br d 1 525 0.265787 8 Br d 1 - 224 0.219105 4 Br d 0 524 -0.219105 8 Br d 0 - 301 -0.138550 5 Br d 2 451 0.138550 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.719154D+00 Symmetry=eu - MO Center= -1.2D-08, -4.8D-08, -5.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.284821 3 Br d 0 374 -0.284821 6 Br d 0 - 148 0.253042 3 Br d -1 150 0.254189 3 Br d 1 - 373 -0.253042 6 Br d -1 375 -0.254189 6 Br d 1 - 225 0.232115 4 Br d 1 525 -0.232115 8 Br d 1 - 224 -0.190141 4 Br d 0 524 0.190141 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.719150D+00 Symmetry=eg - MO Center= 6.5D-08, 3.7D-08, 1.0D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.344448 4 Br d 1 525 0.344448 8 Br d 1 - 224 -0.282834 4 Br d 0 524 -0.282834 8 Br d 0 - 149 0.196106 3 Br d 0 374 0.196106 6 Br d 0 - 150 0.179709 3 Br d 1 375 0.179709 6 Br d 1 - 148 0.169390 3 Br d -1 373 0.169390 6 Br d -1 - - Vector 68 Occ=2.000000D+00 E=-2.719150D+00 Symmetry=eg - MO Center= -1.9D-09, -4.1D-08, 4.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.336975 5 Br d -1 448 0.336975 7 Br d -1 - 299 -0.276516 5 Br d 0 449 -0.276516 7 Br d 0 - 149 0.213367 3 Br d 0 374 0.213367 6 Br d 0 - 148 0.194655 3 Br d -1 373 0.194655 6 Br d -1 - 150 0.185171 3 Br d 1 375 0.185171 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.719034D+00 Symmetry=eu - MO Center= -4.9D-08, 3.6D-08, -7.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377378 5 Br d -2 447 -0.377378 7 Br d -2 - 222 0.300519 4 Br d -2 522 -0.300519 8 Br d -2 - 301 0.219810 5 Br d 2 451 -0.219810 7 Br d 2 - 226 -0.177383 4 Br d 2 526 0.177383 8 Br d 2 - 300 0.164124 5 Br d 1 450 -0.164124 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.719034D+00 Symmetry=eu - MO Center= 6.4D-09, 5.9D-10, -3.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.453608 3 Br d 2 376 -0.453608 6 Br d 2 - 222 -0.264185 4 Br d -2 522 0.264185 8 Br d -2 - 226 0.148058 4 Br d 2 526 -0.148058 8 Br d 2 - 297 0.133008 5 Br d -2 447 -0.133008 7 Br d -2 - 150 0.125361 3 Br d 1 375 -0.125361 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.719032D+00 Symmetry=eg - MO Center= 4.1D-08, 1.1D-08, 1.9D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.419373 3 Br d 2 376 0.419373 6 Br d 2 - 222 -0.329106 4 Br d -2 522 -0.329106 8 Br d -2 - 226 0.182900 4 Br d 2 526 0.182900 8 Br d 2 - 223 -0.137829 4 Br d -1 523 -0.137829 8 Br d -1 - 150 0.120577 3 Br d 1 375 0.120577 6 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.719032D+00 Symmetry=eg - MO Center= -3.3D-10, -3.7D-08, 5.9D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.397424 5 Br d -2 447 0.397424 7 Br d -2 - 301 0.230596 5 Br d 2 451 0.230596 7 Br d 2 - 222 0.226798 4 Br d -2 522 0.226798 8 Br d -2 - 151 0.192579 3 Br d 2 376 0.192579 6 Br d 2 - 300 0.172275 5 Br d 1 450 0.172275 7 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.719011D+00 Symmetry=a1u - MO Center= 6.9D-09, -2.5D-09, -1.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326796 3 Br d 2 376 -0.326796 6 Br d 2 - 222 0.283013 4 Br d -2 297 -0.283013 5 Br d -2 - 447 0.283013 7 Br d -2 522 -0.283013 8 Br d -2 - 226 -0.163398 4 Br d 2 301 -0.163398 5 Br d 2 - 451 0.163398 7 Br d 2 526 0.163398 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.719011D+00 Symmetry=a2g - MO Center= -5.5D-09, -8.2D-09, 1.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326802 3 Br d 2 376 0.326802 6 Br d 2 - 222 0.283019 4 Br d -2 297 -0.283019 5 Br d -2 - 447 -0.283019 7 Br d -2 522 0.283019 8 Br d -2 - 226 -0.163401 4 Br d 2 301 -0.163401 5 Br d 2 - 451 -0.163401 7 Br d 2 526 -0.163401 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708440D+00 Symmetry=eu - MO Center= -5.3D-09, 2.2D-10, -5.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.420181 5 Br d 1 450 -0.420181 7 Br d 1 - 223 0.334510 4 Br d -1 523 -0.334510 8 Br d -1 - 297 -0.142958 5 Br d -2 447 0.142958 7 Br d -2 - 298 0.116625 5 Br d -1 448 -0.116625 7 Br d -1 - 222 -0.110219 4 Br d -2 522 0.110219 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708440D+00 Symmetry=eu - MO Center= -1.2D-09, -9.3D-10, -1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.321859 3 Br d -1 373 -0.321859 6 Br d -1 - 150 -0.318648 3 Br d 1 375 0.318648 6 Br d 1 - 223 0.294385 4 Br d -1 523 -0.294385 8 Br d -1 - 151 0.175429 3 Br d 2 376 -0.175429 6 Br d 2 - 300 -0.148349 5 Br d 1 450 0.148349 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708439D+00 Symmetry=eg - MO Center= 4.2D-09, -2.1D-10, 6.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.438151 4 Br d -1 523 0.438151 8 Br d -1 - 148 0.206957 3 Br d -1 373 0.206957 6 Br d -1 - 150 -0.173947 3 Br d 1 375 -0.173947 6 Br d 1 - 300 0.170316 5 Br d 1 450 0.170316 7 Br d 1 - 222 -0.154440 4 Br d -2 522 -0.154440 8 Br d -2 - - Vector 78 Occ=2.000000D+00 E=-2.708439D+00 Symmetry=eg - MO Center= 1.7D-09, -2.7D-09, 9.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.405717 5 Br d 1 450 0.405717 7 Br d 1 - 150 0.271825 3 Br d 1 375 0.271825 6 Br d 1 - 148 -0.247619 3 Br d -1 373 -0.247619 6 Br d -1 - 297 -0.149658 5 Br d -2 447 -0.149658 7 Br d -2 - 151 -0.142158 3 Br d 2 376 -0.142158 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708438D+00 Symmetry=a2g - MO Center= 1.6D-09, 1.3D-09, -6.0D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315863 4 Br d -1 300 -0.315863 5 Br d 1 - 450 -0.315863 7 Br d 1 523 0.315863 8 Br d -1 - 148 -0.231228 3 Br d -1 150 0.231228 3 Br d 1 - 373 -0.231228 6 Br d -1 375 0.231228 6 Br d 1 - 151 -0.126768 3 Br d 2 376 -0.126768 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708435D+00 Symmetry=a1u - MO Center= -1.1D-09, 7.1D-10, 6.0D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315832 4 Br d -1 300 -0.315832 5 Br d 1 - 450 0.315832 7 Br d 1 523 -0.315832 8 Br d -1 - 148 -0.231205 3 Br d -1 150 0.231205 3 Br d 1 - 373 0.231205 6 Br d -1 375 -0.231205 6 Br d 1 - 151 -0.126779 3 Br d 2 376 0.126779 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708433D+00 Symmetry=a2u - MO Center= -6.3D-08, -1.7D-08, -4.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263093 3 Br d 0 224 0.263093 4 Br d 0 - 299 0.263093 5 Br d 0 374 -0.263093 6 Br d 0 - 449 -0.263093 7 Br d 0 524 -0.263093 8 Br d 0 - 147 -0.199911 3 Br d -2 372 0.199911 6 Br d -2 - 226 0.173128 4 Br d 2 301 -0.173128 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708430D+00 Symmetry=eg - MO Center= 6.4D-08, 5.4D-09, -1.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 224 0.361163 4 Br d 0 524 0.361163 8 Br d 0 - 149 -0.234348 3 Br d 0 226 0.234833 4 Br d 2 - 374 -0.234348 6 Br d 0 526 0.234833 8 Br d 2 - 147 0.177938 3 Br d -2 372 0.177938 6 Br d -2 - 225 0.152385 4 Br d 1 525 0.152385 8 Br d 1 - - Vector 83 Occ=2.000000D+00 E=-2.708430D+00 Symmetry=eg - MO Center= 4.4D-10, 1.2D-08, -5.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.343818 5 Br d 0 449 0.343818 7 Br d 0 - 149 -0.281734 3 Br d 0 374 -0.281734 6 Br d 0 - 301 -0.220661 5 Br d 2 451 -0.220661 7 Br d 2 - 147 0.213917 3 Br d -2 372 0.213917 6 Br d -2 - 298 0.141223 5 Br d -1 448 0.141223 7 Br d -1 - - Vector 84 Occ=2.000000D+00 E=-2.708429D+00 Symmetry=a1g - MO Center= -1.0D-09, -1.1D-09, 4.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263118 3 Br d 0 224 0.263118 4 Br d 0 - 299 0.263118 5 Br d 0 374 0.263118 6 Br d 0 - 449 0.263118 7 Br d 0 524 0.263118 8 Br d 0 - 147 -0.199837 3 Br d -2 372 -0.199837 6 Br d -2 - 226 0.173064 4 Br d 2 301 -0.173064 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708429D+00 Symmetry=eu - MO Center= -9.9D-10, 1.3D-09, 3.4D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.350834 5 Br d 0 449 -0.350834 7 Br d 0 - 224 -0.280321 4 Br d 0 524 0.280321 8 Br d 0 - 301 -0.232833 5 Br d 2 451 0.232833 7 Br d 2 - 226 -0.188564 4 Br d 2 526 0.188564 8 Br d 2 - 298 0.154226 5 Br d -1 448 -0.154226 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708429D+00 Symmetry=eu - MO Center= 7.7D-10, 1.1D-09, 1.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.364398 3 Br d 0 374 -0.364398 6 Br d 0 - 147 -0.276740 3 Br d -2 372 0.276740 6 Br d -2 - 224 -0.243265 4 Br d 0 524 0.243265 8 Br d 0 - 226 -0.155159 4 Br d 2 526 0.155159 8 Br d 2 - 299 -0.121133 5 Br d 0 449 0.121133 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.608119D-01 Symmetry=a1g - MO Center= 5.8D-15, 1.8D-14, 1.2D-13, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228997 1 C s 63 0.228997 2 C s - 124 0.160977 3 Br s 199 0.160977 4 Br s - 274 0.160977 5 Br s 349 0.160977 6 Br s - 424 0.160977 7 Br s 499 0.160977 8 Br s - 5 0.140692 1 C s 62 0.140692 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.853622D-01 Symmetry=a2u - MO Center= 2.2D-16, -5.6D-17, -1.1D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.222473 3 Br s 199 0.222473 4 Br s - 274 0.222473 5 Br s 349 -0.222473 6 Br s - 424 -0.222473 7 Br s 499 -0.222473 8 Br s - 6 0.177639 1 C s 63 -0.177639 2 C s - 122 -0.148621 3 Br s 197 -0.148621 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.305837D-01 Symmetry=eu - MO Center= 4.3D-15, -2.7D-15, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362908 3 Br s 349 -0.362908 6 Br s - 122 -0.240078 3 Br s 199 -0.240297 4 Br s - 347 0.240078 6 Br s 499 0.240297 8 Br s - 121 -0.183162 3 Br s 346 0.183162 6 Br s - 123 0.169495 3 Br s 348 -0.169495 6 Br s - - Vector 90 Occ=2.000000D+00 E=-8.305837D-01 Symmetry=eu - MO Center= -8.1D-15, -1.1D-14, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.348260 5 Br s 424 -0.348260 7 Br s - 199 -0.280314 4 Br s 499 0.280314 8 Br s - 272 -0.230388 5 Br s 422 0.230388 7 Br s - 197 0.185439 4 Br s 497 -0.185439 8 Br s - 271 -0.175769 5 Br s 421 0.175769 7 Br s - - Vector 91 Occ=2.000000D+00 E=-8.106101D-01 Symmetry=eg - MO Center= 1.1D-16, 2.8D-16, -5.6D-17, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.361721 3 Br s 349 0.361721 6 Br s - 274 -0.302587 5 Br s 424 -0.302587 7 Br s - 122 -0.239870 3 Br s 347 -0.239870 6 Br s - 272 0.200656 5 Br s 422 0.200656 7 Br s - 121 -0.182296 3 Br s 346 -0.182296 6 Br s - - Vector 92 Occ=2.000000D+00 E=-8.106101D-01 Symmetry=eg - MO Center= 1.2D-14, 5.7D-15, 1.3D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.383538 4 Br s 499 0.383538 8 Br s - 197 -0.254338 4 Br s 497 -0.254338 8 Br s - 274 -0.242981 5 Br s 424 -0.242981 7 Br s - 196 -0.193291 4 Br s 496 -0.193291 8 Br s - 198 0.181862 4 Br s 498 0.181862 8 Br s - - Vector 93 Occ=2.000000D+00 E=-7.206798D-01 Symmetry=a1g - MO Center= -3.4D-15, -2.6D-15, 1.5D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.217673 1 C s 63 0.217673 2 C s - 124 -0.203534 3 Br s 199 -0.203534 4 Br s - 274 -0.203534 5 Br s 349 -0.203534 6 Br s - 424 -0.203534 7 Br s 499 -0.203534 8 Br s - 122 0.137400 3 Br s 197 0.137400 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.919971D-01 Symmetry=a2u - MO Center= -1.0D-14, -4.5D-15, -1.7D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.278493 1 C s 63 -0.278493 2 C s - 124 -0.166129 3 Br s 199 -0.166129 4 Br s - 274 -0.166129 5 Br s 349 0.166129 6 Br s - 424 0.166129 7 Br s 499 0.166129 8 Br s - 7 0.138780 1 C s 64 -0.138780 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.066569D-01 Symmetry=a1g - MO Center= 4.2D-17, 0.0D+00, -2.5D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.175083 1 C pz 70 -0.175083 2 C pz - 10 0.166903 1 C pz 67 -0.166903 2 C pz - 16 0.126409 1 C pz 73 -0.126409 2 C pz - 213 -0.101909 4 Br px 289 0.101909 5 Br py - 439 -0.101909 7 Br py 513 0.101909 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.021042D-01 Symmetry=eu - MO Center= -1.2D-15, 1.4D-16, -5.0D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131593 5 Br s 424 -0.131593 7 Br s - 289 -0.127799 5 Br py 439 -0.127799 7 Br py - 292 -0.125032 5 Br py 442 -0.125032 7 Br py - 12 0.122510 1 C py 69 0.122510 2 C py - 9 0.116186 1 C py 66 0.116186 2 C py - - Vector 97 Occ=2.000000D+00 E=-5.021042D-01 Symmetry=eu - MO Center= -2.2D-15, -7.5D-15, -1.4D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136680 3 Br s 349 -0.136680 6 Br s - 11 0.122510 1 C px 68 0.122510 2 C px - 8 0.116186 1 C px 65 0.116186 2 C px - 139 0.101345 3 Br py 364 0.101345 6 Br py - 142 0.099358 3 Br py 367 0.099358 6 Br py - - Vector 98 Occ=2.000000D+00 E=-4.375600D-01 Symmetry=eg - MO Center= 1.0D-15, 6.7D-16, 6.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.161857 5 Br py 439 -0.161857 7 Br py - 213 0.157549 4 Br px 513 -0.157549 8 Br px - 292 0.151302 5 Br py 442 -0.151302 7 Br py - 216 0.147595 4 Br px 516 -0.147595 8 Br px - 12 -0.093654 1 C py 69 0.093654 2 C py - - Vector 99 Occ=2.000000D+00 E=-4.375600D-01 Symmetry=eg - MO Center= -1.7D-15, 2.6D-15, 1.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 -0.125935 3 Br py 364 0.125935 6 Br py - 138 0.120454 3 Br px 363 -0.120454 6 Br px - 291 -0.118596 5 Br px 441 0.118596 7 Br px - 142 -0.116582 3 Br py 217 0.117157 4 Br py - 367 0.116582 6 Br py 517 -0.117157 8 Br py - - Vector 100 Occ=2.000000D+00 E=-3.628640D-01 Symmetry=eg - MO Center= 4.7D-13, 3.3D-13, 1.1D-15, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.164780 4 Br pz 518 -0.164780 8 Br pz - 215 0.143222 4 Br pz 515 -0.143222 8 Br pz - 141 0.138581 3 Br px 366 -0.138581 6 Br px - 293 -0.134519 5 Br pz 443 0.134519 7 Br pz - 291 0.130330 5 Br px 441 -0.130330 7 Br px - - Vector 101 Occ=2.000000D+00 E=-3.628640D-01 Symmetry=eg - MO Center= -1.7D-14, 1.8D-14, -4.1D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.172801 3 Br pz 368 -0.172801 6 Br pz - 217 0.161319 4 Br py 517 -0.161319 8 Br py - 140 0.150193 3 Br pz 365 -0.150193 6 Br pz - 214 0.142138 4 Br py 514 -0.142138 8 Br py - 291 -0.124435 5 Br px 441 0.124435 7 Br px - - Vector 102 Occ=2.000000D+00 E=-3.457187D-01 Symmetry=a1g - MO Center= 5.8D-16, -6.1D-16, 0.0D+00, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173262 3 Br pz 218 0.173262 4 Br pz - 293 0.173262 5 Br pz 368 -0.173262 6 Br pz - 443 -0.173262 7 Br pz 518 -0.173262 8 Br pz - 140 0.158978 3 Br pz 215 0.158978 4 Br pz - 290 0.158978 5 Br pz 365 -0.158978 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.400859D-01 Symmetry=a2u - MO Center= -4.2D-13, -3.4D-13, -3.1D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184992 3 Br pz 218 0.184992 4 Br pz - 293 0.184992 5 Br pz 368 0.184992 6 Br pz - 443 0.184992 7 Br pz 518 0.184992 8 Br pz - 140 0.165818 3 Br pz 215 0.165818 4 Br pz - 290 0.165818 5 Br pz 365 0.165818 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.385208D-01 Symmetry=eu - MO Center= -1.4D-15, -9.2D-16, 4.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.222212 5 Br pz 443 0.222212 7 Br pz - 290 0.196551 5 Br pz 440 0.196551 7 Br pz - 218 -0.177212 4 Br pz 518 -0.177212 8 Br pz - 215 -0.156748 4 Br pz 515 -0.156748 8 Br pz - 292 0.114916 5 Br py 442 0.114916 7 Br py - - Vector 105 Occ=2.000000D+00 E=-3.385208D-01 Symmetry=eu - MO Center= -2.8D-15, 2.6D-15, 2.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.230608 3 Br pz 368 0.230608 6 Br pz - 140 0.203977 3 Br pz 365 0.203977 6 Br pz - 218 -0.154275 4 Br pz 518 -0.154275 8 Br pz - 215 -0.136459 4 Br pz 515 -0.136459 8 Br pz - 131 -0.103838 3 Br pz 356 -0.103838 6 Br pz - - Vector 106 Occ=2.000000D+00 E=-3.347524D-01 Symmetry=eu - MO Center= 7.4D-15, -1.3D-14, 2.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.211167 5 Br px 441 0.211167 7 Br px - 288 0.193659 5 Br px 438 0.193659 7 Br px - 217 -0.156625 4 Br py 517 -0.156625 8 Br py - 214 -0.143755 4 Br py 514 -0.143755 8 Br py - 216 0.120276 4 Br px 516 0.120276 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.347524D-01 Symmetry=eu - MO Center= -3.9D-14, 1.4D-14, -1.1D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.183403 3 Br py 367 0.183403 6 Br py - 217 0.175805 4 Br py 517 0.175805 8 Br py - 139 0.167971 3 Br py 364 0.167971 6 Br py - 214 0.160941 4 Br py 514 0.160941 8 Br py - 141 0.152238 3 Br px 366 0.152238 6 Br px - - Vector 108 Occ=2.000000D+00 E=-3.154565D-01 Symmetry=a1u - MO Center= 1.4D-14, 9.7D-15, 1.1D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198259 4 Br py 291 0.198259 5 Br px - 441 0.198259 7 Br px 517 0.198259 8 Br py - 214 0.175028 4 Br py 288 0.175028 5 Br px - 438 0.175028 7 Br px 514 0.175028 8 Br py - 141 -0.145136 3 Br px 142 -0.145136 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.966476D-01 Symmetry=eg - MO Center= 2.4D-14, 1.9D-14, -3.0D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.204568 4 Br pz 518 -0.204568 8 Br pz - 215 0.181273 4 Br pz 515 -0.181273 8 Br pz - 293 -0.179730 5 Br pz 443 0.179730 7 Br pz - 290 -0.159264 5 Br pz 440 0.159264 7 Br pz - 141 -0.112384 3 Br px 366 0.112384 6 Br px - - Vector 110 Occ=2.000000D+00 E=-2.966476D-01 Symmetry=eg - MO Center= 1.9D-14, -1.7D-14, 2.5D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.221874 3 Br pz 368 -0.221874 6 Br pz - 140 0.196609 3 Br pz 365 -0.196609 6 Br pz - 293 -0.132447 5 Br pz 443 0.132447 7 Br pz - 290 -0.117365 5 Br pz 440 0.117365 7 Br pz - 217 -0.113863 4 Br py 517 0.113863 8 Br py - - Vector 111 Occ=2.000000D+00 E=-2.929266D-01 Symmetry=a2g - MO Center= 2.8D-14, -1.8D-14, -2.2D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204565 4 Br py 291 0.204565 5 Br px - 441 -0.204565 7 Br px 517 -0.204565 8 Br py - 214 0.185246 4 Br py 288 0.185246 5 Br px - 438 -0.185246 7 Br px 514 -0.185246 8 Br py - 141 -0.149752 3 Br px 142 -0.149752 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.378170D-02 Symmetry=a1g - MO Center= 7.1D-14, 1.3D-13, -4.9D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.055212 1 C s 64 1.055212 2 C s - 125 -0.358339 3 Br s 200 -0.358339 4 Br s - 275 -0.358339 5 Br s 350 -0.358339 6 Br s - 425 -0.358339 7 Br s 500 -0.358339 8 Br s - 6 0.318289 1 C s 63 0.318289 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.828841D-02 Symmetry=a2u - MO Center= 7.0D-14, 1.8D-14, 5.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.200503 1 C s 64 -1.200503 2 C s - 6 0.390439 1 C s 63 -0.390439 2 C s - 125 -0.358131 3 Br s 200 -0.358131 4 Br s - 275 -0.358131 5 Br s 350 0.358131 6 Br s - 425 0.358131 7 Br s 500 0.358131 8 Br s - - Vector 114 Occ=0.000000D+00 E=-5.783591D-02 Symmetry=eu - MO Center= -6.9D-14, -1.0D-13, -2.2D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.628105 5 Br s 425 -0.628105 7 Br s - 200 -0.501855 4 Br s 500 0.501855 8 Br s - 15 0.412780 1 C py 72 0.412780 2 C py - 292 0.345533 5 Br py 442 0.345533 7 Br py - 295 0.335948 5 Br py 445 0.335948 7 Br py - - Vector 115 Occ=0.000000D+00 E=-5.783591D-02 Symmetry=eu - MO Center= 2.5D-15, -2.4D-15, 6.7D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.652383 3 Br s 350 -0.652383 6 Br s - 200 -0.435526 4 Br s 500 0.435526 8 Br s - 14 0.412780 1 C px 71 0.412780 2 C px - 17 0.329282 1 C px 74 0.329282 2 C px - 15 -0.278922 1 C py 72 -0.278922 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.410677D-03 Symmetry=eg - MO Center= -2.5D-14, 2.4D-14, -3.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.261674 3 Br s 350 1.261674 6 Br s - 18 -0.902977 1 C py 75 0.902977 2 C py - 17 0.876593 1 C px 74 -0.876593 2 C px - 275 -0.647037 5 Br s 425 -0.647037 7 Br s - 200 -0.614637 4 Br s 500 -0.614637 8 Br s - - Vector 117 Occ=0.000000D+00 E= 4.410677D-03 Symmetry=eg - MO Center= -4.8D-14, -4.2D-14, -4.7D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.101995 4 Br s 500 1.101995 8 Br s - 275 -1.083289 5 Br s 425 -1.083289 7 Br s - 17 -0.902977 1 C px 74 0.902977 2 C px - 18 -0.876593 1 C py 75 0.876593 2 C py - 14 -0.586560 1 C px 71 0.586560 2 C px - - Vector 118 Occ=0.000000D+00 E= 8.187056D-02 Symmetry=a2u - MO Center= 4.2D-15, 3.2D-15, -9.9D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.122466 1 C s 64 -5.122466 2 C s - 16 -2.848581 1 C pz 73 -2.848581 2 C pz - 19 -2.757975 1 C pz 76 -2.757975 2 C pz - 125 0.729679 3 Br s 200 0.729679 4 Br s - 275 0.729679 5 Br s 350 -0.729679 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.515812D-02 Symmetry=a1g - MO Center= -3.9D-12, 5.4D-13, -6.5D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.147227 1 C pz 76 -2.147227 2 C pz - 7 1.278053 1 C s 64 1.278053 2 C s - 219 0.507679 4 Br px 295 -0.507679 5 Br py - 445 0.507679 7 Br py 519 -0.507679 8 Br px - 124 -0.482945 3 Br s 199 -0.482945 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.856463D-02 Symmetry=eu - MO Center= 1.4D-13, 4.4D-13, 8.5D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.047548 5 Br s 425 -3.047548 7 Br s - 200 -2.432570 4 Br s 500 2.432570 8 Br s - 18 1.428253 1 C py 75 1.428253 2 C py - 15 1.358733 1 C py 72 1.358733 2 C py - 295 1.199605 5 Br py 445 1.199605 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.856463D-02 Symmetry=eu - MO Center= 3.0D-12, -2.0D-12, -9.2D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.163948 3 Br s 350 -3.163948 6 Br s - 200 -2.114561 4 Br s 500 2.114561 8 Br s - 17 1.428253 1 C px 74 1.428253 2 C px - 14 1.358733 1 C px 71 1.358733 2 C px - 275 -1.049387 5 Br s 425 1.049387 7 Br s - - Vector 122 Occ=0.000000D+00 E= 1.022732D-01 Symmetry=a2u - MO Center= -2.2D-16, 1.2D-15, 7.7D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.477528 1 C pz 73 1.477528 2 C pz - 19 1.425842 1 C pz 76 1.425842 2 C pz - 7 -1.206446 1 C s 64 1.206446 2 C s - 125 -0.951909 3 Br s 200 -0.951909 4 Br s - 275 -0.951909 5 Br s 350 0.951909 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.325817D-01 Symmetry=eg - MO Center= -2.4D-13, -7.3D-14, -8.1D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.995704 3 Br s 350 1.995704 6 Br s - 17 1.781918 1 C px 74 -1.781918 2 C px - 18 -1.554261 1 C py 75 1.554261 2 C py - 200 -1.115792 4 Br s 500 -1.115792 8 Br s - 275 -0.879913 5 Br s 425 -0.879913 7 Br s - - Vector 124 Occ=0.000000D+00 E= 1.325817D-01 Symmetry=eg - MO Center= -2.0D-13, 3.0D-13, -6.0D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.796423 5 Br s 425 1.796423 7 Br s - 18 1.781918 1 C py 75 -1.781918 2 C py - 200 -1.660238 4 Br s 500 -1.660238 8 Br s - 17 1.554261 1 C px 74 -1.554261 2 C px - 295 1.042096 5 Br py 445 -1.042096 7 Br py - - Vector 125 Occ=0.000000D+00 E= 1.464690D-01 Symmetry=eg - MO Center= 3.0D-14, 1.7D-15, -1.2D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.479820 1 C px 74 -4.479820 2 C px - 200 -1.672422 4 Br s 500 -1.672422 8 Br s - 18 0.965609 1 C py 75 -0.965609 2 C py - 125 0.907965 3 Br s 350 0.907965 6 Br s - 294 -0.857440 5 Br px 444 0.857440 7 Br px - - Vector 126 Occ=0.000000D+00 E= 1.464690D-01 Symmetry=eg - MO Center= -1.0D-13, -2.6D-13, -1.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.479820 1 C py 75 -4.479820 2 C py - 275 1.489787 5 Br s 425 1.489787 7 Br s - 125 -1.406933 3 Br s 350 -1.406933 6 Br s - 220 -0.988773 4 Br py 520 0.988773 8 Br py - 17 -0.965609 1 C px 74 0.965609 2 C px - - Vector 127 Occ=0.000000D+00 E= 1.556439D-01 Symmetry=a1g - MO Center= -3.4D-13, 2.8D-14, 6.7D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.564835 1 C pz 76 -1.564835 2 C pz - 146 -0.802168 3 Br pz 221 -0.802168 4 Br pz - 296 -0.802168 5 Br pz 371 0.802168 6 Br pz - 446 0.802168 7 Br pz 521 0.802168 8 Br pz - 7 -0.741351 1 C s 64 -0.741351 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.705472D-01 Symmetry=eu - MO Center= 1.4D-13, 4.1D-13, 3.2D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.080291 1 C px 74 3.080291 2 C px - 200 -2.345937 4 Br s 500 2.345937 8 Br s - 125 1.494789 3 Br s 350 -1.494789 6 Br s - 294 -0.951416 5 Br px 444 -0.951416 7 Br px - 221 0.857676 4 Br pz 521 0.857676 8 Br pz - - Vector 129 Occ=0.000000D+00 E= 1.705472D-01 Symmetry=eu - MO Center= 3.8D-14, 8.3D-14, -4.3D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.080291 1 C py 75 3.080291 2 C py - 275 2.217444 5 Br s 425 -2.217444 7 Br s - 125 -1.845838 3 Br s 350 1.845838 6 Br s - 220 -1.011977 4 Br py 520 -1.011977 8 Br py - 296 -0.810699 5 Br pz 446 -0.810699 7 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.827077D-01 Symmetry=a1g - MO Center= -8.3D-13, 6.4D-13, 3.3D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.479290 1 C s 64 2.479290 2 C s - 125 -0.891067 3 Br s 200 -0.891067 4 Br s - 275 -0.891067 5 Br s 350 -0.891067 6 Br s - 425 -0.891067 7 Br s 500 -0.891067 8 Br s - 219 0.628849 4 Br px 295 -0.628849 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.865963D-01 Symmetry=a2u - MO Center= -5.4D-15, -1.3D-15, -3.1D-11, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.799355 1 C s 64 -9.799355 2 C s - 16 -5.997610 1 C pz 73 -5.997610 2 C pz - 32 1.809090 1 C d 0 89 -1.809090 2 C d 0 - 19 -1.016627 1 C pz 76 -1.016627 2 C pz - 6 0.826460 1 C s 63 -0.826460 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.907356D-01 Symmetry=eu - MO Center= 1.9D-13, 2.0D-13, -5.7D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 296 0.560834 5 Br pz 446 0.560834 7 Br pz - 18 0.536616 1 C py 75 0.536616 2 C py - 144 -0.539211 3 Br px 369 -0.539211 6 Br px - 293 -0.524687 5 Br pz 443 -0.524687 7 Br pz - 221 -0.510463 4 Br pz 295 0.508953 5 Br py - - Vector 133 Occ=0.000000D+00 E= 1.907356D-01 Symmetry=eu - MO Center= 1.7D-13, -6.5D-13, -1.8D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 0.687376 5 Br px 444 0.687376 7 Br px - 220 -0.648392 4 Br py 520 -0.648392 8 Br py - 146 -0.618513 3 Br pz 371 -0.618513 6 Br pz - 143 0.578649 3 Br pz 368 0.578649 6 Br pz - 17 -0.536616 1 C px 74 -0.536616 2 C px - - Vector 134 Occ=0.000000D+00 E= 2.008763D-01 Symmetry=eg - MO Center= 1.1D-14, 2.8D-15, -4.4D-15, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.934176 1 C py 75 -1.934176 2 C py - 17 1.790629 1 C px 74 -1.790629 2 C px - 15 -0.602410 1 C py 72 0.602410 2 C py - 14 -0.557702 1 C px 71 0.557702 2 C px - 275 0.400856 5 Br s 425 0.400856 7 Br s - - Vector 135 Occ=0.000000D+00 E= 2.008763D-01 Symmetry=eg - MO Center= -2.5D-12, 2.6D-13, -5.5D-13, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.934176 1 C px 74 -1.934176 2 C px - 18 -1.790629 1 C py 75 1.790629 2 C py - 14 -0.602410 1 C px 71 0.602410 2 C px - 15 0.557702 1 C py 72 -0.557702 2 C py - 291 -0.471710 5 Br px 441 0.471710 7 Br px - - Vector 136 Occ=0.000000D+00 E= 2.010707D-01 Symmetry=a1u - MO Center= 1.1D-12, 1.2D-12, -2.8D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.790519 4 Br py 294 0.790519 5 Br px - 444 0.790519 7 Br px 520 0.790519 8 Br py - 144 -0.578700 3 Br px 145 -0.578700 3 Br py - 369 -0.578700 6 Br px 370 -0.578700 6 Br py - 217 -0.494999 4 Br py 291 -0.494999 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.083493D-01 Symmetry=a2u - MO Center= 1.5D-12, -1.4D-12, -1.3D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.938004 1 C s 64 -2.938004 2 C s - 125 -1.886237 3 Br s 200 -1.886237 4 Br s - 275 -1.886237 5 Br s 350 1.886237 6 Br s - 425 1.886237 7 Br s 500 1.886237 8 Br s - 16 1.743234 1 C pz 73 1.743234 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.103156D-01 Symmetry=eu - MO Center= 1.9D-13, 1.1D-13, -2.7D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.302038 5 Br s 425 -2.302038 7 Br s - 200 -1.731514 4 Br s 500 1.731514 8 Br s - 15 1.208747 1 C py 72 1.208747 2 C py - 18 0.839584 1 C py 75 0.839584 2 C py - 295 0.753258 5 Br py 445 0.753258 7 Br py - - Vector 139 Occ=0.000000D+00 E= 2.103156D-01 Symmetry=eu - MO Center= 3.8D-13, -3.6D-13, 8.7D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.328772 3 Br s 350 -2.328772 6 Br s - 200 -1.658475 4 Br s 500 1.658475 8 Br s - 14 1.208747 1 C px 71 1.208747 2 C px - 17 0.839584 1 C px 74 0.839584 2 C px - 15 -0.733032 1 C py 72 -0.733032 2 C py - - Vector 140 Occ=0.000000D+00 E= 2.336519D-01 Symmetry=eg - MO Center= -1.3D-12, 1.3D-12, -1.9D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.882721 3 Br s 350 2.882721 6 Br s - 275 -2.098919 5 Br s 425 -2.098919 7 Br s - 15 -1.812011 1 C py 72 1.812011 2 C py - 18 -1.438157 1 C py 75 1.438157 2 C py - 14 1.056476 1 C px 71 -1.056476 2 C px - - Vector 141 Occ=0.000000D+00 E= 2.336519D-01 Symmetry=eg - MO Center= 1.1D-12, 8.6D-13, -3.2D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.876151 4 Br s 500 2.876151 8 Br s - 275 -2.116868 5 Br s 425 -2.116868 7 Br s - 14 -1.812011 1 C px 71 1.812011 2 C px - 17 -1.438157 1 C px 74 1.438157 2 C px - 216 -1.134392 4 Br px 516 1.134392 8 Br px - - Vector 142 Occ=0.000000D+00 E= 2.354132D-01 Symmetry=a1g - MO Center= 1.6D-13, -1.2D-14, -2.5D-14, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.588622 1 C s 64 6.588622 2 C s - 125 -2.713790 3 Br s 200 -2.713790 4 Br s - 275 -2.713790 5 Br s 350 -2.713790 6 Br s - 425 -2.713790 7 Br s 500 -2.713790 8 Br s - 19 1.990893 1 C pz 76 -1.990893 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.376063D-01 Symmetry=eg - MO Center= -4.5D-14, -6.8D-14, -1.8D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.844535 4 Br s 500 1.844535 8 Br s - 275 -1.450311 5 Br s 425 -1.450311 7 Br s - 14 -1.013418 1 C px 71 1.013418 2 C px - 219 -0.975347 4 Br px 519 0.975347 8 Br px - 17 -0.932799 1 C px 74 0.932799 2 C px - - Vector 144 Occ=0.000000D+00 E= 2.376063D-01 Symmetry=eg - MO Center= -7.1D-13, 5.1D-13, -8.7D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.902280 3 Br s 350 1.902280 6 Br s - 275 -1.292548 5 Br s 425 -1.292548 7 Br s - 15 -1.013418 1 C py 72 1.013418 2 C py - 18 -0.932799 1 C py 75 0.932799 2 C py - 145 -0.835110 3 Br py 370 0.835110 6 Br py - - Vector 145 Occ=0.000000D+00 E= 2.392588D-01 Symmetry=a2g - MO Center= -1.4D-14, 4.6D-13, -6.7D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.047983 4 Br py 294 1.047983 5 Br px - 444 -1.047983 7 Br px 520 -1.047983 8 Br py - 144 -0.767177 3 Br px 145 -0.767177 3 Br py - 369 0.767177 6 Br px 370 0.767177 6 Br py - 217 -0.507801 4 Br py 291 -0.507801 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.435552D-01 Symmetry=eu - MO Center= 6.5D-13, -1.6D-12, 3.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.723042 1 C py 72 0.723042 2 C py - 125 -0.694916 3 Br s 350 0.694916 6 Br s - 14 -0.648047 1 C px 71 -0.648047 2 C px - 275 0.380376 5 Br s 425 -0.380376 7 Br s - 237 0.347024 4 Br d -2 537 -0.347024 8 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.435552D-01 Symmetry=eu - MO Center= -8.5D-13, -2.3D-13, 1.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.723042 1 C px 71 0.723042 2 C px - 15 0.648047 1 C py 72 0.648047 2 C py - 200 -0.620820 4 Br s 500 0.620820 8 Br s - 275 0.582810 5 Br s 425 -0.582810 7 Br s - 166 -0.374064 3 Br d 2 391 0.374064 6 Br d 2 - - Vector 148 Occ=0.000000D+00 E= 2.779248D-01 Symmetry=a2u - MO Center= 2.6D-14, -6.0D-13, -6.1D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.459871 1 C s 64 -6.459871 2 C s - 19 -4.790611 1 C pz 76 -4.790611 2 C pz - 146 1.060355 3 Br pz 221 1.060355 4 Br pz - 296 1.060355 5 Br pz 371 1.060355 6 Br pz - 446 1.060355 7 Br pz 521 1.060355 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.914784D-01 Symmetry=a1u - MO Center= 1.6D-13, 1.4D-13, -2.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366395 4 Br d -1 315 -0.366395 5 Br d 1 - 465 0.366395 7 Br d 1 538 -0.366395 8 Br d -1 - 163 -0.268220 3 Br d -1 165 0.268220 3 Br d 1 - 388 0.268220 6 Br d -1 390 -0.268220 6 Br d 1 - 240 0.098175 4 Br d 1 313 -0.098175 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.323071D-01 Symmetry=a1g - MO Center= -3.7D-13, -1.6D-13, -8.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.042303 1 C s 64 1.042303 2 C s - 19 0.521812 1 C pz 76 -0.521812 2 C pz - 125 -0.396160 3 Br s 200 -0.396160 4 Br s - 275 -0.396160 5 Br s 350 -0.396160 6 Br s - 425 -0.396160 7 Br s 500 -0.396160 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.619735D-01 Symmetry=eg - MO Center= -1.4D-13, -1.1D-16, 1.2D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.571408 1 C px 74 -3.571408 2 C px - 200 -1.894897 4 Br s 500 -1.894897 8 Br s - 125 1.398522 3 Br s 350 1.398522 6 Br s - 294 -0.549365 5 Br px 444 0.549365 7 Br px - 216 0.536952 4 Br px 516 -0.536952 8 Br px - - Vector 152 Occ=0.000000D+00 E= 3.619735D-01 Symmetry=eg - MO Center= -8.1D-13, 1.4D-13, 5.4D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.571408 1 C py 75 -3.571408 2 C py - 275 1.901456 5 Br s 425 1.901456 7 Br s - 125 -1.380602 3 Br s 350 -1.380602 6 Br s - 220 -0.546838 4 Br py 520 0.546838 8 Br py - 292 0.538916 5 Br py 442 -0.538916 7 Br py - - Vector 153 Occ=0.000000D+00 E= 3.744659D-01 Symmetry=eu - MO Center= -1.7D-13, -1.7D-13, -5.1D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 0.528994 4 Br s 500 -0.528994 8 Br s - 275 -0.485775 5 Br s 425 0.485775 7 Br s - 241 0.388319 4 Br d 2 541 -0.388319 8 Br d 2 - 14 -0.358995 1 C px 71 -0.358995 2 C px - 316 0.355484 5 Br d 2 466 -0.355484 7 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.744659D-01 Symmetry=eu - MO Center= 6.6D-13, 2.2D-13, -7.6D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.585877 3 Br s 350 -0.585877 6 Br s - 162 -0.500393 3 Br d -2 387 0.500393 6 Br d -2 - 15 -0.358995 1 C py 72 -0.358995 2 C py - 275 -0.330367 5 Br s 425 0.330367 7 Br s - 14 0.309670 1 C px 71 0.309670 2 C px - - Vector 155 Occ=0.000000D+00 E= 4.454821D-01 Symmetry=a2g - MO Center= -1.1D-12, -3.2D-13, 8.4D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.363762 4 Br d -1 315 -0.363762 5 Br d 1 - 465 -0.363762 7 Br d 1 538 0.363762 8 Br d -1 - 163 -0.266292 3 Br d -1 165 0.266292 3 Br d 1 - 388 -0.266292 6 Br d -1 390 0.266292 6 Br d 1 - 166 -0.182101 3 Br d 2 391 -0.182101 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.586807D-01 Symmetry=eg - MO Center= 1.1D-13, -2.3D-14, 5.4D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.896862 3 Br s 350 2.896862 6 Br s - 200 -1.673969 4 Br s 500 -1.673969 8 Br s - 124 -1.338205 3 Br s 349 -1.338205 6 Br s - 275 -1.222892 5 Br s 425 -1.222892 7 Br s - 14 1.145092 1 C px 71 -1.145092 2 C px - - Vector 157 Occ=0.000000D+00 E= 4.586807D-01 Symmetry=eg - MO Center= 6.2D-14, -3.7D-12, 7.3D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.638971 5 Br s 425 2.638971 7 Br s - 200 -2.378541 4 Br s 500 -2.378541 8 Br s - 274 -1.219072 5 Br s 424 -1.219072 7 Br s - 15 1.145092 1 C py 72 -1.145092 2 C py - 199 1.098767 4 Br s 499 1.098767 8 Br s - - Vector 158 Occ=0.000000D+00 E= 4.635082D-01 Symmetry=eu - MO Center= 3.0D-12, 1.5D-12, 7.2D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.941060 3 Br s 350 -4.941060 6 Br s - 200 -3.226693 4 Br s 500 3.226693 8 Br s - 14 2.534735 1 C px 71 2.534735 2 C px - 15 -1.773432 1 C py 72 -1.773432 2 C py - 275 -1.714366 5 Br s 425 1.714366 7 Br s - - Vector 159 Occ=0.000000D+00 E= 4.635082D-01 Symmetry=eu - MO Center= -1.7D-12, 3.4D-12, -8.2D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.715654 5 Br s 425 -4.715654 7 Br s - 200 -3.842512 4 Br s 500 3.842512 8 Br s - 15 2.534735 1 C py 72 2.534735 2 C py - 292 1.823169 5 Br py 442 1.823169 7 Br py - 14 1.773432 1 C px 71 1.773432 2 C px - - Vector 160 Occ=0.000000D+00 E= 4.763956D-01 Symmetry=a2u - MO Center= -1.3D-12, -1.8D-12, 1.4D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.441477 1 C s 64 -11.441477 2 C s - 125 -3.652384 3 Br s 200 -3.652384 4 Br s - 275 -3.652384 5 Br s 350 3.652384 6 Br s - 425 3.652384 7 Br s 500 3.652384 8 Br s - 124 1.258575 3 Br s 199 1.258575 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.875157D-01 Symmetry=eu - MO Center= -9.7D-13, -7.3D-13, 3.6D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.811315 5 Br s 425 -1.811315 7 Br s - 200 -1.601767 4 Br s 500 1.601767 8 Br s - 18 0.949222 1 C py 75 0.949222 2 C py - 292 0.900676 5 Br py 442 0.900676 7 Br py - 216 0.818375 4 Br px 516 0.818375 8 Br px - - Vector 162 Occ=0.000000D+00 E= 4.875157D-01 Symmetry=eu - MO Center= 1.1D-12, 2.7D-13, 2.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.970543 3 Br s 350 -1.970543 6 Br s - 200 -1.166745 4 Br s 500 1.166745 8 Br s - 17 0.949222 1 C px 74 0.949222 2 C px - 275 -0.803798 5 Br s 425 0.803798 7 Br s - 146 -0.785019 3 Br pz 371 -0.785019 6 Br pz - - Vector 163 Occ=0.000000D+00 E= 5.078700D-01 Symmetry=a1g - MO Center= -8.6D-14, 6.4D-13, 1.8D-13, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.960669 1 C s 64 4.960669 2 C s - 19 4.793836 1 C pz 76 -4.793836 2 C pz - 125 -1.962375 3 Br s 200 -1.962375 4 Br s - 275 -1.962375 5 Br s 350 -1.962375 6 Br s - 425 -1.962375 7 Br s 500 -1.962375 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.309318D-01 Symmetry=eg - MO Center= -4.7D-12, -2.2D-12, 3.5D-14, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.987423 1 C py 75 -8.987423 2 C py - 275 3.459015 5 Br s 425 3.459015 7 Br s - 125 -3.301595 3 Br s 350 -3.301595 6 Br s - 17 -2.023832 1 C px 74 2.023832 2 C px - 220 -1.248653 4 Br py 520 1.248653 8 Br py - - Vector 165 Occ=0.000000D+00 E= 5.309318D-01 Symmetry=eg - MO Center= 6.4D-13, -9.2D-13, -8.4D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.987423 1 C px 74 -8.987423 2 C px - 200 -3.903240 4 Br s 500 -3.903240 8 Br s - 125 2.087950 3 Br s 350 2.087950 6 Br s - 18 2.023832 1 C py 75 -2.023832 2 C py - 275 1.815290 5 Br s 425 1.815290 7 Br s - - Vector 166 Occ=0.000000D+00 E= 5.343643D-01 Symmetry=a1g - MO Center= 2.1D-13, -7.3D-14, 2.4D-15, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.388225 1 C s 64 4.388225 2 C s - 19 -2.772370 1 C pz 76 2.772370 2 C pz - 6 -1.729174 1 C s 63 -1.729174 2 C s - 16 1.370466 1 C pz 73 -1.370466 2 C pz - 125 -1.251458 3 Br s 200 -1.251458 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.389200D-01 Symmetry=a1u - MO Center= 5.2D-12, 2.0D-12, -3.0D-12, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.544472 4 Br py 294 0.544472 5 Br px - 444 0.544472 7 Br px 520 0.544472 8 Br py - 166 -0.460184 3 Br d 2 391 0.460184 6 Br d 2 - 144 -0.398581 3 Br px 145 -0.398581 3 Br py - 237 -0.398531 4 Br d -2 312 0.398531 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.416910D-01 Symmetry=eg - MO Center= 1.2D-12, 5.5D-13, 5.6D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.251565 1 C px 74 -5.251565 2 C px - 200 -2.503072 4 Br s 500 -2.503072 8 Br s - 125 2.057042 3 Br s 350 2.057042 6 Br s - 221 -0.905340 4 Br pz 521 0.905340 8 Br pz - 146 0.744015 3 Br pz 371 -0.744015 6 Br pz - - Vector 169 Occ=0.000000D+00 E= 5.416910D-01 Symmetry=eg - MO Center= -2.8D-13, -9.7D-16, 3.0D-14, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.251565 1 C py 75 -5.251565 2 C py - 275 2.632783 5 Br s 425 2.632783 7 Br s - 125 -1.702665 3 Br s 350 -1.702665 6 Br s - 296 0.952255 5 Br pz 446 -0.952255 7 Br pz - 200 -0.930118 4 Br s 500 -0.930118 8 Br s - - Vector 170 Occ=0.000000D+00 E= 5.554982D-01 Symmetry=eu - MO Center= -4.0D-13, 3.8D-13, -5.8D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.288653 3 Br s 350 -10.288653 6 Br s - 200 -6.962881 4 Br s 500 6.962881 8 Br s - 17 4.464939 1 C px 74 4.464939 2 C px - 14 4.274098 1 C px 71 4.274098 2 C px - 275 -3.325772 5 Br s 425 3.325772 7 Br s - - Vector 171 Occ=0.000000D+00 E= 5.554982D-01 Symmetry=eu - MO Center= -2.3D-11, 1.0D-11, -9.9D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.960178 5 Br s 425 -9.960178 7 Br s - 200 -7.860292 4 Br s 500 7.860292 8 Br s - 18 4.464939 1 C py 75 4.464939 2 C py - 15 4.274098 1 C py 72 4.274098 2 C py - 292 3.580593 5 Br py 442 3.580593 7 Br py - - Vector 172 Occ=0.000000D+00 E= 5.576771D-01 Symmetry=a2g - MO Center= 1.1D-11, -7.8D-12, 3.3D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.832542 4 Br py 294 0.832542 5 Br px - 444 -0.832542 7 Br px 520 -0.832542 8 Br py - 144 -0.609463 3 Br px 145 -0.609463 3 Br py - 369 0.609463 6 Br px 370 0.609463 6 Br py - 166 -0.449269 3 Br d 2 391 -0.449269 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.671864D-01 Symmetry=a2u - MO Center= -1.7D-13, 7.1D-13, -2.7D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.709211 1 C s 64 -16.709211 2 C s - 19 -8.195124 1 C pz 76 -8.195124 2 C pz - 16 -7.292133 1 C pz 73 -7.292133 2 C pz - 125 2.485184 3 Br s 200 2.485184 4 Br s - 275 2.485184 5 Br s 350 -2.485184 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.017550D-01 Symmetry=eg - MO Center= 6.0D-12, 5.0D-12, -3.8D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.575161 3 Br s 350 6.575161 6 Br s - 275 -4.035834 5 Br s 425 -4.035834 7 Br s - 15 -3.300472 1 C py 72 3.300472 2 C py - 18 -2.782313 1 C py 75 2.782313 2 C py - 14 2.533817 1 C px 71 -2.533817 2 C px - - Vector 175 Occ=0.000000D+00 E= 6.017550D-01 Symmetry=eg - MO Center= 5.8D-12, -6.4D-12, 1.3D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.126261 4 Br s 500 6.126261 8 Br s - 275 -5.262252 5 Br s 425 -5.262252 7 Br s - 14 -3.300472 1 C px 71 3.300472 2 C px - 17 -2.782313 1 C px 74 2.782313 2 C px - 15 -2.533817 1 C py 72 2.533817 2 C py - - Vector 176 Occ=0.000000D+00 E= 6.168451D-01 Symmetry=a2u - MO Center= -1.8D-12, -2.8D-13, -2.1D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.837783 1 C pz 73 4.837783 2 C pz - 7 3.682038 1 C s 64 -3.682038 2 C s - 125 -2.984403 3 Br s 200 -2.984403 4 Br s - 275 -2.984403 5 Br s 350 2.984403 6 Br s - 425 2.984403 7 Br s 500 2.984403 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.176341D-01 Symmetry=eu - MO Center= -1.2D-11, -9.8D-12, 7.6D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.183561 1 C px 74 4.183561 2 C px - 18 3.571811 1 C py 75 3.571811 2 C py - 200 -3.472049 4 Br s 500 3.472049 8 Br s - 275 3.169577 5 Br s 425 -3.169577 7 Br s - 14 -1.353936 1 C px 71 -1.353936 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.176341D-01 Symmetry=eu - MO Center= 2.9D-13, 1.6D-13, 2.0D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.183561 1 C py 75 4.183561 2 C py - 125 -3.834544 3 Br s 350 3.834544 6 Br s - 17 -3.571811 1 C px 74 -3.571811 2 C px - 275 2.179220 5 Br s 425 -2.179220 7 Br s - 200 1.655324 4 Br s 500 -1.655324 8 Br s - - Vector 179 Occ=0.000000D+00 E= 6.273466D-01 Symmetry=a1g - MO Center= 1.1D-11, 8.8D-12, 2.0D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.486331 1 C s 64 10.486331 2 C s - 125 -4.159797 3 Br s 200 -4.159797 4 Br s - 275 -4.159797 5 Br s 350 -4.159797 6 Br s - 425 -4.159797 7 Br s 500 -4.159797 8 Br s - 16 2.187230 1 C pz 73 -2.187230 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.457132D-01 Symmetry=a2u - MO Center= -3.4D-13, 1.4D-13, 4.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.958230 1 C s 64 -17.958230 2 C s - 16 -5.620035 1 C pz 73 -5.620035 2 C pz - 125 -2.419003 3 Br s 200 -2.419003 4 Br s - 275 -2.419003 5 Br s 350 2.419003 6 Br s - 425 2.419003 7 Br s 500 2.419003 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.199030D-01 Symmetry=eu - MO Center= -1.4D-12, 3.0D-11, 6.8D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.683990 1 C px 74 0.683990 2 C px - 125 0.501815 3 Br s 350 -0.501815 6 Br s - 33 0.482042 1 C d 1 90 -0.482042 2 C d 1 - 124 -0.481424 3 Br s 349 0.481424 6 Br s - 164 0.433650 3 Br d 0 389 -0.433650 6 Br d 0 - - Vector 182 Occ=0.000000D+00 E= 7.199030D-01 Symmetry=eu - MO Center= 2.1D-12, 1.2D-11, -2.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.683990 1 C py 75 0.683990 2 C py - 275 0.496638 5 Br s 425 -0.496638 7 Br s - 31 -0.482042 1 C d -1 88 0.482042 2 C d -1 - 274 -0.476457 5 Br s 424 0.476457 7 Br s - 314 0.429176 5 Br d 0 464 -0.429176 7 Br d 0 - - Vector 183 Occ=0.000000D+00 E= 7.206343D-01 Symmetry=eg - MO Center= 9.7D-12, -2.3D-11, -4.8D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.697515 3 Br s 350 3.697515 6 Br s - 275 -2.370514 5 Br s 425 -2.370514 7 Br s - 15 -1.560983 1 C py 72 1.560983 2 C py - 31 -1.524948 1 C d -1 88 -1.524948 2 C d -1 - 30 1.379047 1 C d -2 87 1.379047 2 C d -2 - - Vector 184 Occ=0.000000D+00 E= 7.206343D-01 Symmetry=eg - MO Center= -7.2D-12, -1.7D-11, 1.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.503378 4 Br s 500 3.503378 8 Br s - 275 -2.900905 5 Br s 425 -2.900905 7 Br s - 216 -1.698128 4 Br px 516 1.698128 8 Br px - 14 -1.560983 1 C px 71 1.560983 2 C px - 33 1.524948 1 C d 1 90 1.524948 2 C d 1 - - Vector 185 Occ=0.000000D+00 E= 7.408421D-01 Symmetry=a2u - MO Center= 2.0D-14, -1.1D-14, -5.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.100174 1 C s 64 -5.100174 2 C s - 16 -3.966667 1 C pz 73 -3.966667 2 C pz - 32 2.305130 1 C d 0 89 -2.305130 2 C d 0 - 6 2.166479 1 C s 63 -2.166479 2 C s - 19 -0.757503 1 C pz 76 -0.757503 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.490869D-01 Symmetry=a1g - MO Center= 3.8D-13, -3.5D-13, 1.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.539149 1 C s 64 4.539149 2 C s - 125 -1.842227 3 Br s 200 -1.842227 4 Br s - 275 -1.842227 5 Br s 350 -1.842227 6 Br s - 425 -1.842227 7 Br s 500 -1.842227 8 Br s - 32 -1.483290 1 C d 0 89 -1.483290 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.930246D-01 Symmetry=eu - MO Center= 3.6D-13, -1.7D-13, -2.1D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.369546 4 Br s 500 -2.369546 8 Br s - 14 -2.020077 1 C px 71 -2.020077 2 C px - 275 -1.717330 5 Br s 425 1.717330 7 Br s - 216 -1.242651 4 Br px 516 -1.242651 8 Br px - 17 -1.181813 1 C px 74 -1.181813 2 C px - - Vector 188 Occ=0.000000D+00 E= 7.930246D-01 Symmetry=eu - MO Center= -4.6D-15, 6.1D-13, -8.6D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.359559 3 Br s 350 -2.359559 6 Br s - 15 -2.020077 1 C py 72 -2.020077 2 C py - 275 -1.744615 5 Br s 425 1.744615 7 Br s - 18 -1.181813 1 C py 75 -1.181813 2 C py - 14 1.145160 1 C px 71 1.145160 2 C px - - Vector 189 Occ=0.000000D+00 E= 8.260359D-01 Symmetry=eg - MO Center= -4.1D-13, -5.0D-13, 1.6D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -3.003242 4 Br s 500 -3.003242 8 Br s - 14 2.894806 1 C px 71 -2.894806 2 C px - 17 2.629067 1 C px 74 -2.629067 2 C px - 125 2.551828 3 Br s 350 2.551828 6 Br s - 216 1.553903 4 Br px 516 -1.553903 8 Br px - - Vector 190 Occ=0.000000D+00 E= 8.260359D-01 Symmetry=eg - MO Center= 1.3D-13, -1.2D-13, 6.5D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.207221 5 Br s 425 3.207221 7 Br s - 15 2.894806 1 C py 72 -2.894806 2 C py - 18 2.629067 1 C py 75 -2.629067 2 C py - 125 -1.994546 3 Br s 350 -1.994546 6 Br s - 292 1.679179 5 Br py 442 -1.679179 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.733116D-01 Symmetry=a2u - MO Center= -5.5D-15, -2.0D-14, 5.9D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.646533 1 C pz 73 10.646533 2 C pz - 7 -8.915890 1 C s 64 8.915890 2 C s - 32 -3.208627 1 C d 0 89 3.208627 2 C d 0 - 6 -2.769528 1 C s 63 2.769528 2 C s - 19 2.432116 1 C pz 76 2.432116 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.890096D-01 Symmetry=a1g - MO Center= 1.7D-13, 1.0D-13, -3.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.291105 1 C s 64 2.291105 2 C s - 19 1.368231 1 C pz 76 -1.368231 2 C pz - 16 1.140503 1 C pz 73 -1.140503 2 C pz - 125 -1.008217 3 Br s 200 -1.008217 4 Br s - 275 -1.008217 5 Br s 350 -1.008217 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.932559D-01 Symmetry=a1u - MO Center= -9.1D-13, -4.7D-15, -5.8D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.595158 4 Br py 291 0.595158 5 Br px - 441 0.595158 7 Br px 517 0.595158 8 Br py - 214 -0.529864 4 Br py 288 -0.529864 5 Br px - 438 -0.529864 7 Br px 514 -0.529864 8 Br py - 141 -0.435686 3 Br px 142 -0.435686 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.064050D-01 Symmetry=eu - MO Center= -3.8D-14, -9.5D-14, 3.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.722885 3 Br s 350 -1.722885 6 Br s - 14 1.402808 1 C px 71 1.402808 2 C px - 200 -1.408929 4 Br s 500 1.408929 8 Br s - 30 1.315976 1 C d -2 87 -1.315976 2 C d -2 - 143 -0.856209 3 Br pz 368 -0.856209 6 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.064050D-01 Symmetry=eu - MO Center= -4.4D-14, 3.1D-14, 9.7D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.808154 5 Br s 425 -1.808154 7 Br s - 15 1.402808 1 C py 72 1.402808 2 C py - 34 1.315976 1 C d 2 91 -1.315976 2 C d 2 - 200 -1.175970 4 Br s 500 1.175970 8 Br s - 293 -0.898585 5 Br pz 443 -0.898585 7 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.088008D-01 Symmetry=eg - MO Center= 1.3D-13, 3.8D-13, 1.8D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.383683 1 C px 74 -1.383683 2 C px - 291 0.848622 5 Br px 441 -0.848622 7 Br px - 18 -0.812094 1 C py 75 0.812094 2 C py - 288 -0.796636 5 Br px 438 0.796636 7 Br px - 143 -0.662905 3 Br pz 368 0.662905 6 Br pz - - Vector 197 Occ=0.000000D+00 E= 9.088008D-01 Symmetry=eg - MO Center= 6.2D-13, -3.9D-13, 7.9D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.383683 1 C py 75 -1.383683 2 C py - 17 0.812094 1 C px 74 -0.812094 2 C px - 293 -0.660374 5 Br pz 443 0.660374 7 Br pz - 141 0.638923 3 Br px 366 -0.638923 6 Br px - 138 -0.612676 3 Br px 363 0.612676 6 Br px - - Vector 198 Occ=0.000000D+00 E= 9.320396D-01 Symmetry=eu - MO Center= -4.4D-14, -1.9D-13, -4.4D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.717309 5 Br s 425 -0.717309 7 Br s - 290 -0.590237 5 Br pz 440 -0.590237 7 Br pz - 293 0.584011 5 Br pz 443 0.584011 7 Br pz - 200 -0.510237 4 Br s 500 0.510237 8 Br s - 15 0.503411 1 C py 72 0.503411 2 C py - - Vector 199 Occ=0.000000D+00 E= 9.320396D-01 Symmetry=eu - MO Center= -4.8D-13, 6.7D-13, 7.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.708724 3 Br s 350 -0.708724 6 Br s - 140 -0.583173 3 Br pz 365 -0.583173 6 Br pz - 143 0.577022 3 Br pz 368 0.577022 6 Br pz - 200 -0.533692 4 Br s 500 0.533692 8 Br s - 14 0.503411 1 C px 71 0.503411 2 C px - - Vector 200 Occ=0.000000D+00 E= 9.473091D-01 Symmetry=a2u - MO Center= -1.1D-13, -7.8D-13, -2.7D-12, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.426062 1 C pz 73 18.426062 2 C pz - 7 -15.579154 1 C s 64 15.579154 2 C s - 6 -5.609254 1 C s 63 5.609254 2 C s - 32 -5.526997 1 C d 0 89 5.526997 2 C d 0 - 216 2.424110 4 Br px 292 -2.424110 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.528028D-01 Symmetry=a1g - MO Center= 1.1D-12, -6.3D-14, 3.8D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.784098 1 C s 64 2.784098 2 C s - 16 1.609133 1 C pz 73 -1.609133 2 C pz - 6 1.559538 1 C s 63 1.559538 2 C s - 125 -1.219947 3 Br s 200 -1.219947 4 Br s - 275 -1.219947 5 Br s 350 -1.219947 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.529754D-01 Symmetry=eg - MO Center= -2.1D-12, -2.3D-13, -2.1D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.202114 1 C px 71 -6.202114 2 C px - 17 -4.656287 1 C px 74 4.656287 2 C px - 15 -2.381893 1 C py 72 2.381893 2 C py - 18 1.788225 1 C py 75 -1.788225 2 C py - 30 1.736114 1 C d -2 87 1.736114 2 C d -2 - - Vector 203 Occ=0.000000D+00 E= 9.529754D-01 Symmetry=eg - MO Center= -4.9D-13, -7.2D-13, 1.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.202114 1 C py 72 -6.202114 2 C py - 18 -4.656287 1 C py 75 4.656287 2 C py - 14 2.381893 1 C px 71 -2.381893 2 C px - 17 -1.788225 1 C px 74 1.788225 2 C px - 34 1.736114 1 C d 2 91 1.736114 2 C d 2 - - Vector 204 Occ=0.000000D+00 E= 1.004559D+00 Symmetry=eg - MO Center= -4.5D-12, 7.4D-12, -3.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.139837 1 C px 74 -1.139837 2 C px - 18 0.701107 1 C py 75 -0.701107 2 C py - 141 -0.654230 3 Br px 366 0.654230 6 Br px - 291 -0.645804 5 Br px 441 0.645804 7 Br px - 14 -0.619624 1 C px 71 0.619624 2 C px - - Vector 205 Occ=0.000000D+00 E= 1.004559D+00 Symmetry=eg - MO Center= -4.0D-13, -3.5D-13, 1.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.139837 1 C py 75 -1.139837 2 C py - 217 -0.737349 4 Br py 517 0.737349 8 Br py - 17 -0.701107 1 C px 74 0.701107 2 C px - 15 -0.619624 1 C py 72 0.619624 2 C py - 214 0.558045 4 Br py 514 -0.558045 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.024470D+00 Symmetry=a1u - MO Center= 4.4D-12, -7.2D-12, -1.3D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.495225 4 Br py 291 0.495225 5 Br px - 441 0.495225 7 Br px 517 0.495225 8 Br py - 214 -0.420074 4 Br py 288 -0.420074 5 Br px - 438 -0.420074 7 Br px 514 -0.420074 8 Br py - 141 -0.362530 3 Br px 142 -0.362530 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.041579D+00 Symmetry=a2g - MO Center= -1.3D-13, -1.8D-13, 8.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.632620 4 Br py 291 0.632620 5 Br px - 441 -0.632620 7 Br px 517 -0.632620 8 Br py - 214 -0.550735 4 Br py 288 -0.550735 5 Br px - 438 0.550735 7 Br px 514 0.550735 8 Br py - 141 -0.463110 3 Br px 142 -0.463110 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.047971D+00 Symmetry=eu - MO Center= -5.4D-13, -3.8D-13, -2.3D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.096060 1 C px 71 2.096060 2 C px - 216 1.590471 4 Br px 516 1.590471 8 Br px - 200 -1.532449 4 Br s 500 1.532449 8 Br s - 125 0.845161 3 Br s 350 -0.845161 6 Br s - 34 0.784404 1 C d 2 91 -0.784404 2 C d 2 - - Vector 209 Occ=0.000000D+00 E= 1.047971D+00 Symmetry=eu - MO Center= 1.9D-15, 1.9D-13, -4.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.096060 1 C py 72 2.096060 2 C py - 292 1.404073 5 Br py 442 1.404073 7 Br py - 275 1.372714 5 Br s 425 -1.372714 7 Br s - 125 -1.281566 3 Br s 350 1.281566 6 Br s - 141 -1.054184 3 Br px 366 -1.054184 6 Br px - - Vector 210 Occ=0.000000D+00 E= 1.068355D+00 Symmetry=eg - MO Center= 3.5D-13, -5.0D-13, -1.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.986178 1 C px 71 -2.986178 2 C px - 216 1.635350 4 Br px 516 -1.635350 8 Br px - 200 -1.603202 4 Br s 500 -1.603202 8 Br s - 125 1.477101 3 Br s 350 1.477101 6 Br s - 141 1.157880 3 Br px 366 -1.157880 6 Br px - - Vector 211 Occ=0.000000D+00 E= 1.068355D+00 Symmetry=eg - MO Center= 8.1D-12, -2.2D-12, 2.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.986178 1 C py 72 -2.986178 2 C py - 292 1.795649 5 Br py 442 -1.795649 7 Br py - 275 1.778414 5 Br s 425 1.778414 7 Br s - 125 -0.998413 3 Br s 350 -0.998413 6 Br s - 142 0.837282 3 Br py 367 -0.837282 6 Br py - - Vector 212 Occ=0.000000D+00 E= 1.074110D+00 Symmetry=a1u - MO Center= -9.5D-12, 1.7D-12, -8.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.386410 4 Br py 291 -0.386410 5 Br px - 441 -0.386410 7 Br px 517 -0.386410 8 Br py - 214 0.363397 4 Br py 288 0.363397 5 Br px - 438 0.363397 7 Br px 514 0.363397 8 Br py - 141 0.282872 3 Br px 142 0.282872 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.078574D+00 Symmetry=eu - MO Center= -3.6D-12, -2.5D-12, -2.9D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.243318 1 C px 71 2.243318 2 C px - 200 -2.218294 4 Br s 500 2.218294 8 Br s - 275 1.951606 5 Br s 425 -1.951606 7 Br s - 15 1.795880 1 C py 72 1.795880 2 C py - 216 1.476253 4 Br px 516 1.476253 8 Br px - - Vector 214 Occ=0.000000D+00 E= 1.078574D+00 Symmetry=eu - MO Center= 9.5D-13, 1.5D-13, -5.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -2.407493 3 Br s 350 2.407493 6 Br s - 15 2.243318 1 C py 72 2.243318 2 C py - 14 -1.795880 1 C px 71 -1.795880 2 C px - 275 1.434705 5 Br s 425 -1.434705 7 Br s - 30 -1.172723 1 C d -2 87 1.172723 2 C d -2 - - Vector 215 Occ=0.000000D+00 E= 1.082608D+00 Symmetry=a1g - MO Center= 1.4D-12, 1.3D-12, -5.2D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.042272 1 C s 64 3.042272 2 C s - 19 -1.682130 1 C pz 76 1.682130 2 C pz - 143 1.365615 3 Br pz 218 1.365615 4 Br pz - 293 1.365615 5 Br pz 368 -1.365615 6 Br pz - 443 -1.365615 7 Br pz 518 -1.365615 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.102548D+00 Symmetry=a2g - MO Center= -6.7D-15, -5.9D-14, 1.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.383818 3 Br f 2 404 -0.383818 6 Br f 2 - 250 0.332396 4 Br f -2 325 -0.332396 5 Br f -2 - 475 0.332396 7 Br f -2 550 -0.332396 8 Br f -2 - 254 -0.191909 4 Br f 2 329 -0.191909 5 Br f 2 - 479 0.191909 7 Br f 2 554 0.191909 8 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.108559D+00 Symmetry=eg - MO Center= -1.8D-12, -1.4D-12, 3.8D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.326552 1 C px 71 -3.326552 2 C px - 200 -2.334146 4 Br s 500 -2.334146 8 Br s - 216 2.026508 4 Br px 516 -2.026508 8 Br px - 218 1.505565 4 Br pz 518 -1.505565 8 Br pz - 275 1.483564 5 Br s 425 1.483564 7 Br s - - Vector 218 Occ=0.000000D+00 E= 1.108559D+00 Symmetry=eg - MO Center= 9.6D-13, 1.6D-12, -1.5D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.326552 1 C py 72 -3.326552 2 C py - 125 -2.204156 3 Br s 350 -2.204156 6 Br s - 275 1.838703 5 Br s 425 1.838703 7 Br s - 292 1.666268 5 Br py 442 -1.666268 7 Br py - 142 1.502561 3 Br py 367 -1.502561 6 Br py - - Vector 219 Occ=0.000000D+00 E= 1.136987D+00 Symmetry=eu - MO Center= 4.8D-13, 1.0D-12, -1.4D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.379054 3 Br s 350 -4.379054 6 Br s - 200 -2.998892 4 Br s 500 2.998892 8 Br s - 17 2.316975 1 C px 74 2.316975 2 C px - 14 2.225639 1 C px 71 2.225639 2 C px - 142 -1.632389 3 Br py 367 -1.632389 6 Br py - - Vector 220 Occ=0.000000D+00 E= 1.136987D+00 Symmetry=eu - MO Center= 6.3D-13, -8.1D-14, -2.3D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.259659 5 Br s 425 -4.259659 7 Br s - 200 -3.325085 4 Br s 500 3.325085 8 Br s - 18 2.316975 1 C py 75 2.316975 2 C py - 15 2.225639 1 C py 72 2.225639 2 C py - 292 2.000270 5 Br py 442 2.000270 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.138740D+00 Symmetry=a2u - MO Center= 3.5D-12, 9.2D-13, -2.2D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.391196 1 C pz 73 8.391196 2 C pz - 7 -2.852067 1 C s 64 2.852067 2 C s - 32 -2.799088 1 C d 0 89 2.799088 2 C d 0 - 6 -2.565815 1 C s 63 2.565815 2 C s - 125 -1.261303 3 Br s 200 -1.261303 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.165339D+00 Symmetry=a2g - MO Center= -2.5D-12, -9.0D-13, -4.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.424731 4 Br py 291 0.424731 5 Br px - 441 -0.424731 7 Br px 517 -0.424731 8 Br py - 214 -0.358444 4 Br py 288 -0.358444 5 Br px - 438 0.358444 7 Br px 514 0.358444 8 Br py - 141 -0.310925 3 Br px 142 -0.310925 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.173885D+00 Symmetry=eg - MO Center= 2.8D-14, 6.2D-14, 1.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.187276 1 C px 74 -3.187276 2 C px - 200 -2.240518 4 Br s 500 -2.240518 8 Br s - 125 2.124123 3 Br s 350 2.124123 6 Br s - 14 1.069466 1 C px 71 -1.069466 2 C px - 142 -1.028751 3 Br py 367 1.028751 6 Br py - - Vector 224 Occ=0.000000D+00 E= 1.173885D+00 Symmetry=eg - MO Center= 1.9D-13, -1.3D-13, -2.4D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.187276 1 C py 75 -3.187276 2 C py - 275 2.519927 5 Br s 425 2.519927 7 Br s - 125 -1.360764 3 Br s 350 -1.360764 6 Br s - 200 -1.159163 4 Br s 500 -1.159163 8 Br s - 15 1.069466 1 C py 72 -1.069466 2 C py - - Vector 225 Occ=0.000000D+00 E= 1.174676D+00 Symmetry=eu - MO Center= -4.8D-13, 2.9D-14, -5.8D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.812476 1 C px 71 3.812476 2 C px - 216 2.581176 4 Br px 516 2.581176 8 Br px - 200 -1.543703 4 Br s 500 1.543703 8 Br s - 34 1.465590 1 C d 2 91 -1.465590 2 C d 2 - 292 1.309091 5 Br py 442 1.309091 7 Br py - - Vector 226 Occ=0.000000D+00 E= 1.174676D+00 Symmetry=eu - MO Center= 2.7D-12, 5.0D-13, -1.6D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.812476 1 C py 72 3.812476 2 C py - 292 2.224657 5 Br py 442 2.224657 7 Br py - 141 -1.664257 3 Br px 366 -1.664257 6 Br px - 142 1.609493 3 Br py 367 1.609493 6 Br py - 30 -1.465590 1 C d -2 87 1.465590 2 C d -2 - - Vector 227 Occ=0.000000D+00 E= 1.202814D+00 Symmetry=eg - MO Center= -7.8D-12, -4.5D-12, -2.9D-11, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.572855 1 C px 71 -3.572855 2 C px - 200 -3.133201 4 Br s 500 -3.133201 8 Br s - 216 2.494016 4 Br px 516 -2.494016 8 Br px - 17 2.015169 1 C px 74 -2.015169 2 C px - 125 1.958984 3 Br s 350 1.958984 6 Br s - - Vector 228 Occ=0.000000D+00 E= 1.202814D+00 Symmetry=eg - MO Center= 1.6D-13, 2.1D-13, -7.6D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.572855 1 C py 72 -3.572855 2 C py - 275 2.939974 5 Br s 425 2.939974 7 Br s - 125 -2.486889 3 Br s 350 -2.486889 6 Br s - 292 2.345445 5 Br py 442 -2.345445 7 Br py - 18 2.015169 1 C py 75 -2.015169 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.207085D+00 Symmetry=eu - MO Center= 1.3D-12, 8.2D-12, 3.2D-11, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.898212 1 C px 71 3.898212 2 C px - 125 3.032983 3 Br s 350 -3.032983 6 Br s - 200 -2.753998 4 Br s 500 2.753998 8 Br s - 216 2.108969 4 Br px 516 2.108969 8 Br px - 141 1.785399 3 Br px 366 1.785399 6 Br px - - Vector 230 Occ=0.000000D+00 E= 1.207085D+00 Symmetry=eu - MO Center= 3.6D-12, -1.6D-12, 3.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.898212 1 C py 72 3.898212 2 C py - 275 3.341115 5 Br s 425 -3.341115 7 Br s - 292 2.464923 5 Br py 442 2.464923 7 Br py - 200 -1.912166 4 Br s 500 1.912166 8 Br s - 125 -1.428950 3 Br s 350 1.428950 6 Br s - - Vector 231 Occ=0.000000D+00 E= 1.225993D+00 Symmetry=a1g - MO Center= 3.6D-12, -2.1D-13, -5.8D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.116068 1 C s 64 11.116068 2 C s - 125 -4.509462 3 Br s 200 -4.509462 4 Br s - 275 -4.509462 5 Br s 350 -4.509462 6 Br s - 425 -4.509462 7 Br s 500 -4.509462 8 Br s - 216 3.429652 4 Br px 292 -3.429652 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.248997D+00 Symmetry=a2u - MO Center= 1.7D-12, 3.4D-14, -7.7D-15, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.545706 1 C pz 73 7.545706 2 C pz - 32 -2.521403 1 C d 0 89 2.521403 2 C d 0 - 6 -2.136585 1 C s 63 2.136585 2 C s - 19 -1.735393 1 C pz 76 -1.735393 2 C pz - 216 1.572325 4 Br px 292 -1.572325 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.249886D+00 Symmetry=a2g - MO Center= -7.5D-12, 4.8D-12, -3.4D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.953498 4 Br py 291 0.953498 5 Br px - 441 -0.953498 7 Br px 517 -0.953498 8 Br py - 214 -0.777904 4 Br py 288 -0.777904 5 Br px - 438 0.777904 7 Br px 514 0.777904 8 Br py - 141 -0.698009 3 Br px 142 -0.698009 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.251611D+00 Symmetry=eu - MO Center= -1.1D-11, -1.7D-11, -4.7D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.270086 1 C px 71 7.270086 2 C px - 125 5.530886 3 Br s 350 -5.530886 6 Br s - 15 -5.323902 1 C py 72 -5.323902 2 C py - 30 3.662533 1 C d -2 87 -3.662533 2 C d -2 - 141 3.579489 3 Br px 366 3.579489 6 Br px - - Vector 235 Occ=0.000000D+00 E= 1.251611D+00 Symmetry=eu - MO Center= 6.8D-12, -5.0D-12, -1.7D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.270086 1 C py 72 7.270086 2 C py - 14 5.323902 1 C px 71 5.323902 2 C px - 275 5.217240 5 Br s 425 -5.217240 7 Br s - 292 4.590503 5 Br py 442 4.590503 7 Br py - 200 -4.362537 4 Br s 500 4.362537 8 Br s - - Vector 236 Occ=0.000000D+00 E= 1.253077D+00 Symmetry=a1u - MO Center= -1.3D-12, -5.2D-13, 3.5D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.841469 4 Br py 291 0.841469 5 Br px - 441 0.841469 7 Br px 517 0.841469 8 Br py - 214 -0.695477 4 Br py 288 -0.695477 5 Br px - 438 -0.695477 7 Br px 514 -0.695477 8 Br py - 141 -0.615998 3 Br px 142 -0.615998 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.262809D+00 Symmetry=eg - MO Center= -3.8D-12, 4.2D-12, 2.5D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -4.909553 3 Br s 350 -4.909553 6 Br s - 15 4.748606 1 C py 72 -4.748606 2 C py - 14 -3.617103 1 C px 71 3.617103 2 C px - 275 3.029853 5 Br s 425 3.029853 7 Br s - 141 -2.514403 3 Br px 366 2.514403 6 Br px - - Vector 238 Occ=0.000000D+00 E= 1.262809D+00 Symmetry=eg - MO Center= 1.3D-11, 1.2D-11, 2.1D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.748606 1 C px 71 -4.748606 2 C px - 200 -4.583818 4 Br s 500 -4.583818 8 Br s - 275 3.919777 5 Br s 425 3.919777 7 Br s - 15 3.617103 1 C py 72 -3.617103 2 C py - 216 3.189515 4 Br px 516 -3.189515 8 Br px - - Vector 239 Occ=0.000000D+00 E= 1.287614D+00 Symmetry=a1g - MO Center= -1.9D-12, -7.7D-14, -1.3D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.375095 1 C s 63 1.375095 2 C s - 7 -0.789710 1 C s 64 -0.789710 2 C s - 13 0.434416 1 C pz 70 -0.434416 2 C pz - 216 0.363951 4 Br px 292 -0.363951 5 Br py - 442 0.363951 7 Br py 516 -0.363951 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.319251D+00 Symmetry=eg - MO Center= 3.1D-13, 4.0D-13, -6.4D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.773667 4 Br s 500 3.773667 8 Br s - 216 -2.886188 4 Br px 516 2.886188 8 Br px - 17 -2.800275 1 C px 74 2.800275 2 C px - 275 -2.701699 5 Br s 425 -2.701699 7 Br s - 14 -2.646051 1 C px 71 2.646051 2 C px - - Vector 241 Occ=0.000000D+00 E= 1.319251D+00 Symmetry=eg - MO Center= -1.2D-12, -1.2D-12, 5.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.738554 3 Br s 350 3.738554 6 Br s - 18 -2.800275 1 C py 75 2.800275 2 C py - 275 -2.797628 5 Br s 425 -2.797628 7 Br s - 15 -2.646051 1 C py 72 2.646051 2 C py - 141 2.193284 3 Br px 366 -2.193284 6 Br px - - Vector 242 Occ=0.000000D+00 E= 1.332608D+00 Symmetry=a2u - MO Center= -3.1D-13, -5.0D-14, 9.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.039086 1 C s 64 -5.039086 2 C s - 6 -1.072390 1 C s 63 1.072390 2 C s - 16 -0.661087 1 C pz 73 -0.661087 2 C pz - 19 -0.448490 1 C pz 76 -0.448490 2 C pz - 125 -0.439646 3 Br s 200 -0.439646 4 Br s - - Vector 243 Occ=0.000000D+00 E= 1.370229D+00 Symmetry=eu - MO Center= -5.3D-14, 5.1D-14, -1.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.963178 5 Br s 425 -1.963178 7 Br s - 200 -1.459603 4 Br s 500 1.459603 8 Br s - 293 -1.368749 5 Br pz 443 -1.368749 7 Br pz - 18 1.205930 1 C py 75 1.205930 2 C py - 218 1.017651 4 Br pz 518 1.017651 8 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.370229D+00 Symmetry=eu - MO Center= 2.9D-14, 1.2D-14, 2.8D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.976143 3 Br s 350 -1.976143 6 Br s - 200 -1.424180 4 Br s 500 1.424180 8 Br s - 143 -1.377789 3 Br pz 368 -1.377789 6 Br pz - 17 1.205930 1 C px 74 1.205930 2 C px - 218 0.992954 4 Br pz 518 0.992954 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.391495D+00 Symmetry=a1g - MO Center= 1.7D-12, -4.8D-13, 1.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.368630 1 C s 64 6.368630 2 C s - 6 3.104785 1 C s 63 3.104785 2 C s - 16 2.875004 1 C pz 73 -2.875004 2 C pz - 125 -2.772094 3 Br s 200 -2.772094 4 Br s - 275 -2.772094 5 Br s 350 -2.772094 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.431005D+00 Symmetry=eg - MO Center= 2.6D-12, -1.9D-12, 1.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.836041 1 C px 71 -4.836041 2 C px - 17 -3.724621 1 C px 74 3.724621 2 C px - 33 2.605635 1 C d 1 90 2.605635 2 C d 1 - 15 -1.620134 1 C py 72 1.620134 2 C py - 18 1.247795 1 C py 75 -1.247795 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.431005D+00 Symmetry=eg - MO Center= 1.7D-13, -6.5D-14, -8.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.836041 1 C py 72 -4.836041 2 C py - 18 -3.724621 1 C py 75 3.724621 2 C py - 31 -2.605635 1 C d -1 88 -2.605635 2 C d -1 - 14 1.620134 1 C px 71 -1.620134 2 C px - 17 -1.247795 1 C px 74 1.247795 2 C px - - Vector 248 Occ=0.000000D+00 E= 1.433801D+00 Symmetry=a2u - MO Center= -4.4D-12, 6.7D-13, 8.6D-14, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.668669 1 C s 64 -25.668669 2 C s - 16 -5.389843 1 C pz 73 -5.389843 2 C pz - 125 -4.234773 3 Br s 200 -4.234773 4 Br s - 275 -4.234773 5 Br s 350 4.234773 6 Br s - 425 4.234773 7 Br s 500 4.234773 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.438309D+00 Symmetry=eu - MO Center= 9.2D-13, -3.8D-13, -3.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.071235 1 C d -2 87 -1.071235 2 C d -2 - 34 -0.987600 1 C d 2 91 0.987600 2 C d 2 - 18 0.816209 1 C py 75 0.816209 2 C py - 237 0.697143 4 Br d -2 537 -0.697143 8 Br d -2 - 217 -0.669161 4 Br py 517 -0.669161 8 Br py - - Vector 250 Occ=0.000000D+00 E= 1.438309D+00 Symmetry=eu - MO Center= 4.1D-13, 1.5D-12, 1.7D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.071235 1 C d 2 91 -1.071235 2 C d 2 - 30 0.987600 1 C d -2 87 -0.987600 2 C d -2 - 17 -0.816209 1 C px 74 -0.816209 2 C px - 312 0.688945 5 Br d -2 462 -0.688945 7 Br d -2 - 291 0.656267 5 Br px 441 0.656267 7 Br px - - Vector 251 Occ=0.000000D+00 E= 1.459297D+00 Symmetry=a2u - MO Center= 9.9D-13, -2.4D-13, 1.7D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.470426 1 C pz 73 2.470426 2 C pz - 32 -2.190193 1 C d 0 89 2.190193 2 C d 0 - 19 2.008375 1 C pz 76 2.008375 2 C pz - 6 -1.758487 1 C s 63 1.758487 2 C s - 125 -1.617829 3 Br s 200 -1.617829 4 Br s - - Vector 252 Occ=0.000000D+00 E= 1.467168D+00 Symmetry=a1u - MO Center= -3.4D-13, -7.0D-14, -1.8D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.572179 4 Br d -1 310 -0.572179 5 Br d 1 - 460 0.572179 7 Br d 1 533 -0.572179 8 Br d -1 - 158 -0.418864 3 Br d -1 160 0.418864 3 Br d 1 - 383 0.418864 6 Br d -1 385 -0.418864 6 Br d 1 - 238 -0.409366 4 Br d -1 315 0.409366 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.493316D+00 Symmetry=a1g - MO Center= -8.1D-13, -9.2D-13, -5.4D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.387246 1 C s 64 2.387246 2 C s - 19 -1.937267 1 C pz 76 1.937267 2 C pz - 16 1.567159 1 C pz 73 -1.567159 2 C pz - 125 -0.804025 3 Br s 200 -0.804025 4 Br s - 275 -0.804025 5 Br s 350 -0.804025 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.514585D+00 Symmetry=eu - MO Center= -1.4D-12, -1.1D-12, -5.4D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 12.936658 3 Br s 350 -12.936658 6 Br s - 200 -10.108589 4 Br s 500 10.108589 8 Br s - 14 8.724906 1 C px 71 8.724906 2 C px - 216 6.107009 4 Br px 516 6.107009 8 Br px - 142 -5.811983 3 Br py 367 -5.811983 6 Br py - - Vector 255 Occ=0.000000D+00 E= 1.514585D+00 Symmetry=eu - MO Center= -1.3D-12, 1.8D-13, 4.7D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 13.305180 5 Br s 425 -13.305180 7 Br s - 200 -9.101770 4 Br s 500 9.101770 8 Br s - 15 8.724906 1 C py 72 8.724906 2 C py - 292 8.105239 5 Br py 442 8.105239 7 Br py - 216 5.581615 4 Br px 516 5.581615 8 Br px - - Vector 256 Occ=0.000000D+00 E= 1.536236D+00 Symmetry=eu - MO Center= 5.9D-14, 1.0D-13, -2.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -3.796549 5 Br s 425 3.796549 7 Br s - 200 3.518317 4 Br s 500 -3.518317 8 Br s - 292 -2.359783 5 Br py 442 -2.359783 7 Br py - 216 -2.186080 4 Br px 516 -2.186080 8 Br px - 15 -2.168450 1 C py 72 -2.168450 2 C py - - Vector 257 Occ=0.000000D+00 E= 1.536236D+00 Symmetry=eu - MO Center= 3.7D-14, 5.1D-14, 2.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.223240 3 Br s 350 -4.223240 6 Br s - 200 -2.352576 4 Br s 500 2.352576 8 Br s - 14 2.168450 1 C px 71 2.168450 2 C px - 141 1.924452 3 Br px 142 -1.922574 3 Br py - 366 1.924452 6 Br px 367 -1.922574 6 Br py - - Vector 258 Occ=0.000000D+00 E= 1.540513D+00 Symmetry=a1g - MO Center= -6.6D-13, -3.2D-13, -1.5D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.709758 1 C s 63 1.709758 2 C s - 7 -1.027048 1 C s 64 -1.027048 2 C s - 159 -0.589043 3 Br d 0 234 -0.589043 4 Br d 0 - 309 -0.589043 5 Br d 0 384 -0.589043 6 Br d 0 - 459 -0.589043 7 Br d 0 534 -0.589043 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.562663D+00 Symmetry=eg - MO Center= 9.9D-13, 5.9D-13, -8.5D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.069308 1 C px 74 -4.069308 2 C px - 125 4.074398 3 Br s 350 4.074398 6 Br s - 18 -3.118774 1 C py 75 3.118774 2 C py - 33 -2.762805 1 C d 1 90 -2.762805 2 C d 1 - 200 -2.503803 4 Br s 500 -2.503803 8 Br s - - Vector 260 Occ=0.000000D+00 E= 1.562663D+00 Symmetry=eg - MO Center= -3.4D-12, -2.5D-12, -7.3D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.069308 1 C py 75 -4.069308 2 C py - 275 3.797926 5 Br s 425 3.797926 7 Br s - 200 -3.259138 4 Br s 500 -3.259138 8 Br s - 17 3.118774 1 C px 74 -3.118774 2 C px - 31 2.762805 1 C d -1 88 2.762805 2 C d -1 - - Vector 261 Occ=0.000000D+00 E= 1.576000D+00 Symmetry=eu - MO Center= -8.4D-14, 2.0D-13, -4.8D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.989794 5 Br s 425 -1.989794 7 Br s - 200 -1.542175 4 Br s 500 1.542175 8 Br s - 15 1.377058 1 C py 72 1.377058 2 C py - 274 -1.122247 5 Br s 424 1.122247 7 Br s - 292 1.100893 5 Br py 442 1.100893 7 Br py - - Vector 262 Occ=0.000000D+00 E= 1.576000D+00 Symmetry=eu - MO Center= 2.9D-13, 1.3D-14, -1.8D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.039183 3 Br s 350 -2.039183 6 Br s - 200 -1.407241 4 Br s 500 1.407241 8 Br s - 14 1.377058 1 C px 71 1.377058 2 C px - 124 -1.150102 3 Br s 349 1.150102 6 Br s - 291 -1.010335 5 Br px 441 -1.010335 7 Br px - - Vector 263 Occ=0.000000D+00 E= 1.582495D+00 Symmetry=a2u - MO Center= 2.7D-12, 3.4D-12, 1.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.494665 1 C s 64 -17.494665 2 C s - 6 4.774104 1 C s 63 -4.774104 2 C s - 16 -3.999397 1 C pz 73 -3.999397 2 C pz - 125 -3.192910 3 Br s 200 -3.192910 4 Br s - 275 -3.192910 5 Br s 350 3.192910 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.588166D+00 Symmetry=eg - MO Center= -7.4D-13, -1.7D-12, 7.0D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.383056 4 Br s 500 1.383056 8 Br s - 275 -1.331962 5 Br s 425 -1.331962 7 Br s - 33 0.973831 1 C d 1 90 0.973831 2 C d 1 - 14 -0.951172 1 C px 71 0.951172 2 C px - 216 -0.918003 4 Br px 516 0.918003 8 Br px - - Vector 265 Occ=0.000000D+00 E= 1.588166D+00 Symmetry=eg - MO Center= -1.5D-12, -6.0D-13, -3.4D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.567516 3 Br s 350 1.567516 6 Br s - 31 -0.973831 1 C d -1 88 -0.973831 2 C d -1 - 15 -0.951172 1 C py 72 0.951172 2 C py - 33 -0.912350 1 C d 1 90 -0.912350 2 C d 1 - 14 0.891121 1 C px 71 -0.891121 2 C px - - Vector 266 Occ=0.000000D+00 E= 1.632725D+00 Symmetry=eg - MO Center= 1.8D-12, 1.1D-12, 2.8D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -6.104944 4 Br s 500 -6.104944 8 Br s - 14 5.588492 1 C px 71 -5.588492 2 C px - 125 4.541455 3 Br s 350 4.541455 6 Br s - 216 3.748271 4 Br px 516 -3.748271 8 Br px - 17 3.300004 1 C px 74 -3.300004 2 C px - - Vector 267 Occ=0.000000D+00 E= 1.632725D+00 Symmetry=eg - MO Center= 2.0D-12, 2.9D-12, -4.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.146701 5 Br s 425 6.146701 7 Br s - 15 5.588492 1 C py 72 -5.588492 2 C py - 125 -4.427371 3 Br s 350 -4.427371 6 Br s - 292 3.781471 5 Br py 442 -3.781471 7 Br py - 18 3.300004 1 C py 75 -3.300004 2 C py - - Vector 268 Occ=0.000000D+00 E= 1.640494D+00 Symmetry=a1g - MO Center= 4.6D-13, -9.7D-13, 1.0D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.115582 1 C s 64 9.115582 2 C s - 125 -3.464497 3 Br s 200 -3.464497 4 Br s - 275 -3.464497 5 Br s 350 -3.464497 6 Br s - 425 -3.464497 7 Br s 500 -3.464497 8 Br s - 19 2.581793 1 C pz 76 -2.581793 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.715452D+00 Symmetry=eg - MO Center= 7.0D-13, 5.8D-13, -5.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.867076 3 Br s 350 6.867076 6 Br s - 15 -5.300447 1 C py 72 5.300447 2 C py - 14 4.974436 1 C px 71 -4.974436 2 C px - 18 -4.399677 1 C py 75 4.399677 2 C py - 17 4.129069 1 C px 74 -4.129069 2 C px - - Vector 270 Occ=0.000000D+00 E= 1.715452D+00 Symmetry=eg - MO Center= 1.3D-12, 1.1D-12, 2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.056005 4 Br s 500 6.056005 8 Br s - 275 -5.838120 5 Br s 425 -5.838120 7 Br s - 14 -5.300447 1 C px 71 5.300447 2 C px - 15 -4.974436 1 C py 72 4.974436 2 C py - 17 -4.399677 1 C px 74 4.399677 2 C px - - Vector 271 Occ=0.000000D+00 E= 1.740662D+00 Symmetry=a2g - MO Center= -5.3D-13, -2.2D-13, 1.2D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.568583 4 Br d -1 310 -0.568583 5 Br d 1 - 460 -0.568583 7 Br d 1 533 0.568583 8 Br d -1 - 238 -0.555538 4 Br d -1 315 0.555538 5 Br d 1 - 465 0.555538 7 Br d 1 538 -0.555538 8 Br d -1 - 158 -0.416232 3 Br d -1 160 0.416232 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.746248D+00 Symmetry=a2u - MO Center= 1.1D-12, -2.5D-14, -2.5D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.482500 1 C pz 73 13.482500 2 C pz - 7 -11.875413 1 C s 64 11.875413 2 C s - 19 5.574763 1 C pz 76 5.574763 2 C pz - 125 -3.867418 3 Br s 200 -3.867418 4 Br s - 275 -3.867418 5 Br s 350 3.867418 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.775491D+00 Symmetry=eu - MO Center= -4.7D-12, -2.6D-13, -4.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.042475 1 C py 72 3.042475 2 C py - 275 2.836472 5 Br s 425 -2.836472 7 Br s - 292 1.845589 5 Br py 442 1.845589 7 Br py - 200 -1.814502 4 Br s 500 1.814502 8 Br s - 14 1.365031 1 C px 71 1.365031 2 C px - - Vector 274 Occ=0.000000D+00 E= 1.775491D+00 Symmetry=eu - MO Center= 1.4D-13, 1.4D-13, 2.9D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.042475 1 C px 71 3.042475 2 C px - 125 2.685241 3 Br s 350 -2.685241 6 Br s - 200 -2.227673 4 Br s 500 2.227673 8 Br s - 142 -1.400539 3 Br py 367 -1.400539 6 Br py - 15 -1.365031 1 C py 72 -1.365031 2 C py - - Vector 275 Occ=0.000000D+00 E= 1.794489D+00 Symmetry=a1g - MO Center= 7.5D-13, 1.6D-13, -1.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.129108 1 C s 64 4.129108 2 C s - 16 -1.808482 1 C pz 73 1.808482 2 C pz - 125 -1.800932 3 Br s 200 -1.800932 4 Br s - 275 -1.800932 5 Br s 350 -1.800932 6 Br s - 425 -1.800932 7 Br s 500 -1.800932 8 Br s - - Vector 276 Occ=0.000000D+00 E= 1.823917D+00 Symmetry=eg - MO Center= 5.4D-12, 1.0D-12, 2.5D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.343371 3 Br s 350 5.343371 6 Br s - 200 -4.978746 4 Br s 500 -4.978746 8 Br s - 14 4.939014 1 C px 71 -4.939014 2 C px - 216 3.581264 4 Br px 516 -3.581264 8 Br px - 141 2.915338 3 Br px 366 -2.915338 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.823917D+00 Symmetry=eg - MO Center= 5.6D-13, 3.5D-13, -6.4D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.959477 5 Br s 425 5.959477 7 Br s - 15 4.939014 1 C py 72 -4.939014 2 C py - 292 4.193275 5 Br py 442 -4.193275 7 Br py - 200 -3.295513 4 Br s 500 -3.295513 8 Br s - 125 -2.663964 3 Br s 350 -2.663964 6 Br s - - Vector 278 Occ=0.000000D+00 E= 1.848466D+00 Symmetry=a1g - MO Center= 5.1D-13, -6.3D-14, 9.2D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.948957 1 C s 63 2.948957 2 C s - 32 -2.593093 1 C d 0 89 -2.593093 2 C d 0 - 7 1.223852 1 C s 64 1.223852 2 C s - 125 -1.010873 3 Br s 200 -1.010873 4 Br s - 275 -1.010873 5 Br s 350 -1.010873 6 Br s - - Vector 279 Occ=0.000000D+00 E= 1.858549D+00 Symmetry=eg - MO Center= -2.0D-12, 3.9D-13, -5.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.961018 1 C d 1 90 1.961018 2 C d 1 - 14 1.510535 1 C px 71 -1.510535 2 C px - 200 1.019881 4 Br s 500 1.019881 8 Br s - 216 -0.957456 4 Br px 516 0.957456 8 Br px - 239 -0.784911 4 Br d 0 539 -0.784911 8 Br d 0 - - Vector 280 Occ=0.000000D+00 E= 1.858549D+00 Symmetry=eg - MO Center= -6.9D-12, -1.4D-12, -2.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.961018 1 C d -1 88 1.961018 2 C d -1 - 15 -1.510535 1 C py 72 1.510535 2 C py - 275 0.951980 5 Br s 425 0.951980 7 Br s - 292 0.925003 5 Br py 442 -0.925003 7 Br py - 125 -0.814506 3 Br s 316 -0.812963 5 Br d 2 - - Vector 281 Occ=0.000000D+00 E= 1.870654D+00 Symmetry=eu - MO Center= 5.5D-12, -6.3D-13, 1.6D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.143885 1 C py 75 2.143885 2 C py - 30 1.777348 1 C d -2 87 -1.777348 2 C d -2 - 124 1.483958 3 Br s 125 -1.487502 3 Br s - 349 -1.483958 6 Br s 350 1.487502 6 Br s - 274 -1.240885 5 Br s 275 1.243849 5 Br s - - Vector 282 Occ=0.000000D+00 E= 1.870654D+00 Symmetry=eu - MO Center= 9.2D-13, -3.8D-14, -5.5D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.143885 1 C px 74 2.143885 2 C px - 34 -1.777348 1 C d 2 91 1.777348 2 C d 2 - 199 1.573189 4 Br s 200 -1.576946 4 Br s - 499 -1.573189 8 Br s 500 1.576946 8 Br s - 274 -0.997101 5 Br s 275 0.999483 5 Br s - - Vector 283 Occ=0.000000D+00 E= 1.880683D+00 Symmetry=a1u - MO Center= 1.3D-12, 5.0D-13, -1.7D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 -0.689270 3 Br d 2 391 0.689270 6 Br d 2 - 161 0.627420 3 Br d 2 386 -0.627420 6 Br d 2 - 237 -0.596925 4 Br d -2 312 0.596925 5 Br d -2 - 462 -0.596925 7 Br d -2 537 0.596925 8 Br d -2 - 232 0.543361 4 Br d -2 307 -0.543361 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.890420D+00 Symmetry=a2u - MO Center= 5.0D-13, -6.4D-13, 9.7D-14, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.471068 1 C pz 73 10.471068 2 C pz - 7 -6.338799 1 C s 64 6.338799 2 C s - 32 -3.918469 1 C d 0 89 3.918469 2 C d 0 - 125 -2.814074 3 Br s 200 -2.814074 4 Br s - 275 -2.814074 5 Br s 350 2.814074 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.901845D+00 Symmetry=eu - MO Center= -6.0D-13, -2.2D-12, 5.8D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.389889 1 C px 71 3.389889 2 C px - 216 2.566688 4 Br px 516 2.566688 8 Br px - 141 2.179180 3 Br px 366 2.179180 6 Br px - 17 -2.117043 1 C px 74 -2.117043 2 C px - 30 1.777029 1 C d -2 87 -1.777029 2 C d -2 - - Vector 286 Occ=0.000000D+00 E= 1.901845D+00 Symmetry=eu - MO Center= 2.6D-13, 3.3D-13, 2.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.389889 1 C py 72 3.389889 2 C py - 292 2.880649 5 Br py 442 2.880649 7 Br py - 18 -2.117043 1 C py 75 -2.117043 2 C py - 275 1.815785 5 Br s 425 -1.815785 7 Br s - 34 1.777029 1 C d 2 91 -1.777029 2 C d 2 - - Vector 287 Occ=0.000000D+00 E= 1.923193D+00 Symmetry=a2g - MO Center= 2.2D-12, 3.3D-12, 1.7D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.824349 3 Br d 2 391 0.824349 6 Br d 2 - 237 0.713907 4 Br d -2 312 -0.713907 5 Br d -2 - 462 -0.713907 7 Br d -2 537 0.713907 8 Br d -2 - 161 -0.629103 3 Br d 2 386 -0.629103 6 Br d 2 - 232 -0.544819 4 Br d -2 307 0.544819 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.997312D+00 Symmetry=eu - MO Center= 6.8D-14, 1.8D-13, 1.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.043420 3 Br s 349 -3.043420 6 Br s - 123 -2.079434 3 Br s 348 2.079434 6 Br s - 199 -2.062056 4 Br s 499 2.062056 8 Br s - 30 1.867120 1 C d -2 87 -1.867120 2 C d -2 - 14 1.740873 1 C px 71 1.740873 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.997312D+00 Symmetry=eu - MO Center= -1.2D-13, -4.4D-14, 1.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.947648 5 Br s 424 -2.947648 7 Br s - 199 -2.323710 4 Br s 499 2.323710 8 Br s - 273 -2.013997 5 Br s 423 2.013997 7 Br s - 34 1.867120 1 C d 2 91 -1.867120 2 C d 2 - 15 1.740873 1 C py 72 1.740873 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.066469D+00 Symmetry=a2u - MO Center= -1.7D-13, 3.0D-13, 1.1D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.175299 3 Br s 199 1.175299 4 Br s - 274 1.175299 5 Br s 349 -1.175299 6 Br s - 424 -1.175299 7 Br s 499 -1.175299 8 Br s - 16 1.153730 1 C pz 73 1.153730 2 C pz - 6 1.017789 1 C s 63 -1.017789 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.093179D+00 Symmetry=eg - MO Center= 2.3D-13, -3.0D-14, 3.8D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.193455 1 C px 71 -4.193455 2 C px - 216 2.331242 4 Br px 516 -2.331242 8 Br px - 199 -2.222542 4 Br s 499 -2.222542 8 Br s - 198 1.962366 4 Br s 498 1.962366 8 Br s - 200 -1.899646 4 Br s 500 -1.899646 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.093179D+00 Symmetry=eg - MO Center= -5.5D-14, -4.1D-13, -3.2D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.193455 1 C py 72 -4.193455 2 C py - 292 2.248681 5 Br py 442 -2.248681 7 Br py - 274 2.150332 5 Br s 424 2.150332 7 Br s - 273 -1.898610 5 Br s 423 -1.898610 7 Br s - 275 1.837927 5 Br s 425 1.837927 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.105667D+00 Symmetry=a1u - MO Center= 9.5D-14, -6.4D-14, -3.2D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.612400 1 C f -3 48 0.612400 1 C f 3 - 99 0.612400 2 C f -3 105 0.612400 2 C f 3 - 166 0.568517 3 Br d 2 391 -0.568517 6 Br d 2 - 237 0.492350 4 Br d -2 312 -0.492350 5 Br d -2 - 462 0.492350 7 Br d -2 537 -0.492350 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.127158D+00 Symmetry=a1g - MO Center= -2.7D-13, -7.2D-14, -1.5D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.215637 1 C s 64 7.215637 2 C s - 6 -4.165023 1 C s 63 -4.165023 2 C s - 124 -2.408497 3 Br s 199 -2.408497 4 Br s - 274 -2.408497 5 Br s 349 -2.408497 6 Br s - 424 -2.408497 7 Br s 499 -2.408497 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.166746D+00 Symmetry=eu - MO Center= -1.5D-12, 1.1D-12, -4.1D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.875309 1 C d 2 91 -2.875309 2 C d 2 - 31 -1.021724 1 C d -1 88 1.021724 2 C d -1 - 166 0.986577 3 Br d 2 391 -0.986577 6 Br d 2 - 142 0.974625 3 Br py 367 0.974625 6 Br py - 141 0.949990 3 Br px 366 0.949990 6 Br px - - Vector 296 Occ=0.000000D+00 E= 2.166746D+00 Symmetry=eu - MO Center= 4.6D-13, -4.0D-13, -1.5D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.875309 1 C d -2 87 -2.875309 2 C d -2 - 291 1.113653 5 Br px 441 1.113653 7 Br px - 217 -1.052366 4 Br py 517 -1.052366 8 Br py - 33 1.021724 1 C d 1 90 -1.021724 2 C d 1 - 31 0.941842 1 C d -1 88 -0.941842 2 C d -1 - - Vector 297 Occ=0.000000D+00 E= 2.181684D+00 Symmetry=eg - MO Center= 2.3D-12, -3.7D-13, 3.7D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.922685 1 C px 71 -6.922685 2 C px - 33 4.055201 1 C d 1 90 4.055201 2 C d 1 - 15 3.712323 1 C py 72 -3.712323 2 C py - 17 -2.500170 1 C px 74 2.500170 2 C px - 31 -2.174621 1 C d -1 88 -2.174621 2 C d -1 - - Vector 298 Occ=0.000000D+00 E= 2.181684D+00 Symmetry=eg - MO Center= -1.2D-12, 1.2D-12, 1.1D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.922685 1 C py 72 -6.922685 2 C py - 31 -4.055201 1 C d -1 88 -4.055201 2 C d -1 - 14 -3.712323 1 C px 71 3.712323 2 C px - 18 -2.500170 1 C py 75 2.500170 2 C py - 33 -2.174621 1 C d 1 90 -2.174621 2 C d 1 - - Vector 299 Occ=0.000000D+00 E= 2.201581D+00 Symmetry=a2u - MO Center= 4.0D-14, -8.8D-13, -4.9D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.185851 1 C s 64 -11.185851 2 C s - 16 -5.734507 1 C pz 73 -5.734507 2 C pz - 6 5.226042 1 C s 63 -5.226042 2 C s - 32 3.781378 1 C d 0 89 -3.781378 2 C d 0 - 19 -1.920866 1 C pz 76 -1.920866 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.237848D+00 Symmetry=a2g - MO Center= 7.7D-13, 5.0D-13, 4.0D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.608465 1 C f -3 48 0.608465 1 C f 3 - 99 -0.608465 2 C f -3 105 -0.608465 2 C f 3 - 217 -0.396102 4 Br py 291 -0.396102 5 Br px - 441 0.396102 7 Br px 517 0.396102 8 Br py - 166 0.385478 3 Br d 2 391 0.385478 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.249766D+00 Symmetry=eu - MO Center= -2.7D-13, 2.6D-13, 1.7D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.248739 1 C d 2 91 -2.248739 2 C d 2 - 31 -0.991288 1 C d -1 88 0.991288 2 C d -1 - 15 -0.877028 1 C py 72 -0.877028 2 C py - 141 0.844025 3 Br px 366 0.844025 6 Br px - 275 -0.807692 5 Br s 425 0.807692 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.249766D+00 Symmetry=eu - MO Center= -5.5D-13, -6.7D-13, -4.1D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.248739 1 C d -2 87 -2.248739 2 C d -2 - 291 1.034967 5 Br px 441 1.034967 7 Br px - 33 0.991288 1 C d 1 90 -0.991288 2 C d 1 - 14 -0.877028 1 C px 71 -0.877028 2 C px - 217 -0.872272 4 Br py 517 -0.872272 8 Br py - - Vector 303 Occ=0.000000D+00 E= 2.292710D+00 Symmetry=a2u - MO Center= 1.7D-14, 1.2D-13, 1.6D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.926387 1 C pz 73 16.926387 2 C pz - 7 -11.522310 1 C s 64 11.522310 2 C s - 6 -6.908287 1 C s 63 6.908287 2 C s - 32 -4.240414 1 C d 0 89 4.240414 2 C d 0 - 124 -2.214196 3 Br s 199 -2.214196 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.310780D+00 Symmetry=eg - MO Center= -3.2D-14, 6.5D-14, 2.8D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.180697 1 C py 31 2.185698 1 C d -1 - 75 -2.180697 2 C py 88 2.185698 2 C d -1 - 275 1.554382 5 Br s 425 1.554382 7 Br s - 34 -1.397487 1 C d 2 91 -1.397487 2 C d 2 - 15 -1.361375 1 C py 30 1.364139 1 C d -2 - - Vector 305 Occ=0.000000D+00 E= 2.310780D+00 Symmetry=eg - MO Center= -1.2D-13, -2.2D-15, -4.1D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.180697 1 C px 33 -2.185698 1 C d 1 - 74 -2.180697 2 C px 90 -2.185698 2 C d 1 - 200 -1.544356 4 Br s 500 -1.544356 8 Br s - 30 -1.397487 1 C d -2 87 -1.397487 2 C d -2 - 14 -1.361375 1 C px 34 -1.364139 1 C d 2 - - Vector 306 Occ=0.000000D+00 E= 2.340910D+00 Symmetry=a1g - MO Center= 1.8D-13, 8.0D-14, 1.9D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.792620 1 C s 63 3.792620 2 C s - 7 3.003662 1 C s 64 3.003662 2 C s - 16 2.767048 1 C pz 73 -2.767048 2 C pz - 216 1.743718 4 Br px 292 -1.743718 5 Br py - 442 1.743718 7 Br py 516 -1.743718 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.346708D+00 Symmetry=a2u - MO Center= -1.4D-12, -2.2D-12, -2.1D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.639400 1 C s 63 -8.639400 2 C s - 16 -8.293709 1 C pz 73 -8.293709 2 C pz - 32 3.378245 1 C d 0 89 -3.378245 2 C d 0 - 5 -2.702456 1 C s 62 2.702456 2 C s - 7 -2.212337 1 C s 64 2.212337 2 C s - - Vector 308 Occ=0.000000D+00 E= 2.376330D+00 Symmetry=eg - MO Center= 3.9D-13, -1.9D-13, 1.1D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.727354 1 C d 1 90 2.727354 2 C d 1 - 14 -2.369635 1 C px 71 2.369635 2 C px - 124 -2.310654 3 Br s 349 -2.310654 6 Br s - 125 -2.076647 3 Br s 350 -2.076647 6 Br s - 142 1.990996 3 Br py 367 -1.990996 6 Br py - - Vector 309 Occ=0.000000D+00 E= 2.376330D+00 Symmetry=eg - MO Center= 1.1D-12, 1.8D-12, 1.9D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.727354 1 C d -1 88 2.727354 2 C d -1 - 292 2.522443 5 Br py 442 -2.522443 7 Br py - 15 2.369635 1 C py 72 -2.369635 2 C py - 274 2.229479 5 Br s 424 2.229479 7 Br s - 216 2.114487 4 Br px 516 -2.114487 8 Br px - - Vector 310 Occ=0.000000D+00 E= 2.460349D+00 Symmetry=eu - MO Center= 4.6D-14, 4.8D-14, -2.3D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.963591 1 C px 71 2.963591 2 C px - 30 2.667431 1 C d -2 87 -2.667431 2 C d -2 - 125 2.250671 3 Br s 350 -2.250671 6 Br s - 124 2.160732 3 Br s 349 -2.160732 6 Br s - 15 -2.075192 1 C py 72 -2.075192 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.460349D+00 Symmetry=eu - MO Center= -8.6D-14, -6.9D-14, 3.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.963591 1 C py 72 2.963591 2 C py - 34 2.667431 1 C d 2 91 -2.667431 2 C d 2 - 275 2.147548 5 Br s 425 -2.147548 7 Br s - 14 2.075192 1 C px 71 2.075192 2 C px - 274 2.061730 5 Br s 424 -2.061730 7 Br s - - Vector 312 Occ=0.000000D+00 E= 2.502443D+00 Symmetry=eg - MO Center= -1.7D-12, -1.5D-12, -1.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.775962 1 C py 72 -2.775962 2 C py - 14 -2.506306 1 C px 71 2.506306 2 C px - 125 -2.349039 3 Br s 350 -2.349039 6 Br s - 124 -2.329960 3 Br s 349 -2.329960 6 Br s - 141 -1.896940 3 Br px 142 1.895099 3 Br py - - Vector 313 Occ=0.000000D+00 E= 2.502443D+00 Symmetry=eg - MO Center= 1.0D-13, 9.2D-14, 1.3D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.775962 1 C px 71 -2.775962 2 C px - 15 2.506306 1 C py 72 -2.506306 2 C py - 216 2.312131 4 Br px 516 -2.312131 8 Br px - 292 2.180497 5 Br py 442 -2.180497 7 Br py - 200 -2.094285 4 Br s 500 -2.094285 8 Br s - - Vector 314 Occ=0.000000D+00 E= 2.521284D+00 Symmetry=a1g - MO Center= 3.4D-14, 2.0D-14, 3.4D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.257524 1 C s 63 4.257524 2 C s - 16 3.106316 1 C pz 73 -3.106316 2 C pz - 32 -3.037675 1 C d 0 89 -3.037675 2 C d 0 - 13 -1.968313 1 C pz 70 1.968313 2 C pz - 19 1.345540 1 C pz 76 -1.345540 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.560344D+00 Symmetry=a1u - MO Center= -1.8D-13, 3.2D-14, -9.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.235559 3 Br g 2 412 -0.235559 6 Br g 2 - 258 0.204000 4 Br g -2 333 -0.204000 5 Br g -2 - 483 0.204000 7 Br g -2 558 -0.204000 8 Br g -2 - 167 0.199064 3 Br f -3 173 0.199064 3 Br f 3 - 242 0.199064 4 Br f -3 248 0.199064 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.565972D+00 Symmetry=a1g - MO Center= -1.5D-13, -1.3D-14, 2.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.977338 1 C s 63 6.977338 2 C s - 16 2.834874 1 C pz 73 -2.834874 2 C pz - 5 -2.728915 1 C s 62 -2.728915 2 C s - 7 2.067823 1 C s 64 2.067823 2 C s - 32 -1.942427 1 C d 0 89 -1.942427 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.569084D+00 Symmetry=eu - MO Center= -1.1D-13, 2.2D-13, -1.7D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.628168 1 C px 71 5.628168 2 C px - 125 4.014155 3 Br s 350 -4.014155 6 Br s - 15 -3.806218 1 C py 72 -3.806218 2 C py - 142 -3.170428 3 Br py 367 -3.170428 6 Br py - 124 3.145292 3 Br s 349 -3.145292 6 Br s - - Vector 318 Occ=0.000000D+00 E= 2.569084D+00 Symmetry=eu - MO Center= 5.9D-13, 6.5D-13, 1.9D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.628168 1 C py 72 5.628168 2 C py - 292 4.127180 5 Br py 442 4.127180 7 Br py - 275 3.863964 5 Br s 425 -3.863964 7 Br s - 14 3.806218 1 C px 71 3.806218 2 C px - 216 3.345474 4 Br px 516 3.345474 8 Br px - - Vector 319 Occ=0.000000D+00 E= 2.587595D+00 Symmetry=eu - MO Center= -5.0D-13, 1.9D-13, -6.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.066207 3 Br s 350 -1.066207 6 Br s - 14 0.837916 1 C px 71 0.837916 2 C px - 200 -0.711782 4 Br s 500 0.711782 8 Br s - 142 -0.699473 3 Br py 367 -0.699473 6 Br py - 33 -0.678200 1 C d 1 90 0.678200 2 C d 1 - - Vector 320 Occ=0.000000D+00 E= 2.587595D+00 Symmetry=eu - MO Center= 2.2D-13, 1.1D-13, -4.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.026523 5 Br s 425 -1.026523 7 Br s - 292 0.912084 5 Br py 442 0.912084 7 Br py - 15 0.837916 1 C py 72 0.837916 2 C py - 200 -0.820202 4 Br s 500 0.820202 8 Br s - 216 0.737460 4 Br px 516 0.737460 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.606881D+00 Symmetry=a2g - MO Center= -2.3D-13, -6.2D-14, 5.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.259205 3 Br g 2 412 0.259205 6 Br g 2 - 258 0.224478 4 Br g -2 333 -0.224478 5 Br g -2 - 483 -0.224478 7 Br g -2 558 0.224478 8 Br g -2 - 181 0.192363 3 Br g -4 406 0.192363 6 Br g -4 - 167 0.167929 3 Br f -3 173 0.167929 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.622836D+00 Symmetry=eg - MO Center= 1.6D-14, 4.8D-14, -1.7D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.635602 1 C py 72 -2.635602 2 C py - 124 -1.895350 3 Br s 349 -1.895350 6 Br s - 14 -1.697399 1 C px 71 1.697399 2 C px - 123 1.619895 3 Br s 125 -1.620228 3 Br s - 348 1.619895 6 Br s 350 -1.620228 6 Br s - - Vector 323 Occ=0.000000D+00 E= 2.622836D+00 Symmetry=eg - MO Center= -6.8D-12, -3.5D-12, -1.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.635602 1 C px 71 -2.635602 2 C px - 216 2.124531 4 Br px 516 -2.124531 8 Br px - 199 -1.846617 4 Br s 499 -1.846617 8 Br s - 15 1.697399 1 C py 72 -1.697399 2 C py - 292 1.664352 5 Br py 442 -1.664352 7 Br py - - Vector 324 Occ=0.000000D+00 E= 2.628269D+00 Symmetry=a1u - MO Center= -6.9D-14, 1.2D-13, -5.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.262229 4 Br g -1 336 -0.262229 5 Br g 1 - 486 0.262229 7 Br g 1 559 -0.262229 8 Br g -1 - 172 0.237296 3 Br f 2 397 0.237296 6 Br f 2 - 243 0.205504 4 Br f -2 318 -0.205504 5 Br f -2 - 468 -0.205504 7 Br f -2 543 0.205504 8 Br f -2 - - Vector 325 Occ=0.000000D+00 E= 2.628895D+00 Symmetry=a1g - MO Center= 5.3D-13, 2.3D-13, 1.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.410232 1 C s 63 1.410232 2 C s - 5 -0.984241 1 C s 62 -0.984241 2 C s - 7 0.858353 1 C s 64 0.858353 2 C s - 16 0.569414 1 C pz 73 -0.569414 2 C pz - 216 0.509679 4 Br px 292 -0.509679 5 Br py - - Vector 326 Occ=0.000000D+00 E= 2.648170D+00 Symmetry=eu - MO Center= -2.4D-11, -5.4D-11, 4.0D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.446833 1 C py 72 1.446833 2 C py - 14 0.977673 1 C px 71 0.977673 2 C px - 292 0.925337 5 Br py 442 0.925337 7 Br py - 274 0.914252 5 Br s 424 -0.914252 7 Br s - 216 0.740709 4 Br px 516 0.740709 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.648170D+00 Symmetry=eu - MO Center= -3.6D-12, -4.0D-12, -5.4D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.446833 1 C px 71 1.446833 2 C px - 15 -0.977673 1 C py 72 -0.977673 2 C py - 124 0.949597 3 Br s 349 -0.949597 6 Br s - 123 -0.733182 3 Br s 348 0.733182 6 Br s - 142 -0.704511 3 Br py 367 -0.704511 6 Br py - - Vector 328 Occ=0.000000D+00 E= 2.653684D+00 Symmetry=eg - MO Center= 9.4D-12, 3.1D-12, 4.1D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.593878 1 C px 71 -0.593878 2 C px - 199 -0.524932 4 Br s 499 -0.524932 8 Br s - 17 0.522140 1 C px 74 -0.522140 2 C px - 216 0.501380 4 Br px 516 -0.501380 8 Br px - 200 -0.488210 4 Br s 500 -0.488210 8 Br s - - Vector 329 Occ=0.000000D+00 E= 2.653684D+00 Symmetry=eg - MO Center= 4.6D-13, -5.7D-13, -3.8D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.593878 1 C py 72 -0.593878 2 C py - 274 0.558104 5 Br s 424 0.558104 7 Br s - 292 0.531075 5 Br py 442 -0.531075 7 Br py - 18 0.522140 1 C py 75 -0.522140 2 C py - 275 0.519062 5 Br s 425 0.519062 7 Br s - - Vector 330 Occ=0.000000D+00 E= 2.654999D+00 Symmetry=a2u - MO Center= 4.2D-11, -1.0D-12, 2.1D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 9.081779 1 C pz 73 9.081779 2 C pz - 7 -4.529070 1 C s 64 4.529070 2 C s - 32 -3.142150 1 C d 0 89 3.142150 2 C d 0 - 216 1.969096 4 Br px 292 -1.969096 5 Br py - 442 -1.969096 7 Br py 516 1.969096 8 Br px - - Vector 331 Occ=0.000000D+00 E= 2.655473D+00 Symmetry=a2g - MO Center= -2.8D-12, -2.9D-13, -3.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.225720 4 Br g -1 336 -0.225720 5 Br g 1 - 486 -0.225720 7 Br g 1 559 0.225720 8 Br g -1 - 244 -0.199599 4 Br f -1 321 0.199599 5 Br f 1 - 471 -0.199599 7 Br f 1 544 0.199599 8 Br f -1 - 184 -0.165239 3 Br g -1 186 0.165239 3 Br g 1 - - Vector 332 Occ=0.000000D+00 E= 2.656773D+00 Symmetry=eg - MO Center= -2.9D-11, 5.4D-11, -8.2D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.729327 1 C py 72 -0.729327 2 C py - 14 0.570657 1 C px 71 -0.570657 2 C px - 275 0.342536 5 Br s 425 0.342536 7 Br s - 200 -0.297438 4 Br s 500 -0.297438 8 Br s - 292 0.294807 5 Br py 442 -0.294807 7 Br py - - Vector 333 Occ=0.000000D+00 E= 2.656773D+00 Symmetry=eg - MO Center= -3.1D-12, 6.4D-13, 6.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.729327 1 C px 71 -0.729327 2 C px - 15 -0.570657 1 C py 72 0.570657 2 C py - 125 0.369489 3 Br s 350 0.369489 6 Br s - 170 -0.303451 3 Br f 0 395 0.303451 6 Br f 0 - 185 0.274513 3 Br g 0 410 0.274513 6 Br g 0 - - Vector 334 Occ=0.000000D+00 E= 2.658913D+00 Symmetry=eu - MO Center= 1.2D-12, 3.0D-12, 2.8D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.226319 1 C px 71 1.226319 2 C px - 124 0.901274 3 Br s 349 -0.901274 6 Br s - 15 -0.828669 1 C py 72 -0.828669 2 C py - 30 0.747710 1 C d -2 87 -0.747710 2 C d -2 - 123 -0.717271 3 Br s 348 0.717271 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.658913D+00 Symmetry=eu - MO Center= 3.7D-12, -1.1D-12, 3.2D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.226319 1 C py 72 1.226319 2 C py - 292 0.929357 5 Br py 442 0.929357 7 Br py - 274 0.867726 5 Br s 424 -0.867726 7 Br s - 14 0.828669 1 C px 71 0.828669 2 C px - 34 0.747710 1 C d 2 91 -0.747710 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.659704D+00 Symmetry=a1g - MO Center= 2.1D-12, 3.8D-13, -1.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.609954 1 C d 0 89 0.609954 2 C d 0 - 5 -0.370849 1 C s 7 0.369453 1 C s - 62 -0.370849 2 C s 64 0.369453 2 C s - 185 0.313091 3 Br g 0 260 0.313091 4 Br g 0 - 335 0.313091 5 Br g 0 410 0.313091 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.668040D+00 Symmetry=eg - MO Center= -2.2D-13, 2.3D-12, 7.3D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.311246 1 C py 75 -0.311246 2 C py - 275 0.230396 5 Br s 335 0.229730 5 Br g 0 - 425 0.230396 7 Br s 485 0.229730 7 Br g 0 - 186 0.210300 3 Br g 1 411 0.210300 6 Br g 1 - 259 -0.208344 4 Br g -1 559 -0.208344 8 Br g -1 - - Vector 338 Occ=0.000000D+00 E= 2.668040D+00 Symmetry=eg - MO Center= 6.2D-13, -1.8D-12, -1.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.311246 1 C px 74 -0.311246 2 C px - 336 0.269842 5 Br g 1 486 0.269842 7 Br g 1 - 321 -0.229170 5 Br f 1 471 0.229170 7 Br f 1 - 125 0.206655 3 Br s 185 0.206057 3 Br g 0 - 350 0.206655 6 Br s 410 0.206057 6 Br g 0 - - Vector 339 Occ=0.000000D+00 E= 2.675466D+00 Symmetry=a1u - MO Center= 2.9D-12, 3.6D-13, -2.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.205525 3 Br g 2 412 -0.205525 6 Br g 2 - 244 -0.198966 4 Br f -1 321 0.198966 5 Br f 1 - 471 0.198966 7 Br f 1 544 -0.198966 8 Br f -1 - 258 0.177990 4 Br g -2 333 -0.177990 5 Br g -2 - 483 0.177990 7 Br g -2 558 -0.177990 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685445D+00 Symmetry=a2g - MO Center= 6.1D-13, 2.2D-13, 3.1D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.283571 4 Br g -1 336 -0.283571 5 Br g 1 - 486 -0.283571 7 Br g 1 559 0.283571 8 Br g -1 - 184 -0.207588 3 Br g -1 186 0.207588 3 Br g 1 - 409 -0.207588 6 Br g -1 411 0.207588 6 Br g 1 - 187 -0.197172 3 Br g 2 412 -0.197172 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.690530D+00 Symmetry=a2u - MO Center= 1.0D-12, 3.6D-13, 9.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.522025 1 C s 64 -3.522025 2 C s - 6 -1.623714 1 C s 63 1.623714 2 C s - 16 -1.194791 1 C pz 73 -1.194791 2 C pz - 5 0.712811 1 C s 62 -0.712811 2 C s - 170 0.344052 3 Br f 0 245 0.344052 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.693996D+00 Symmetry=eu - MO Center= 1.7D-13, -1.2D-12, 1.9D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.046408 5 Br s 425 -3.046408 7 Br s - 15 2.526972 1 C py 72 2.526972 2 C py - 200 -2.434099 4 Br s 500 2.434099 8 Br s - 292 2.184764 5 Br py 442 2.184764 7 Br py - 216 1.773560 4 Br px 516 1.773560 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.693996D+00 Symmetry=eu - MO Center= 1.4D-12, 1.5D-12, 1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.164172 3 Br s 350 -3.164172 6 Br s - 14 2.526972 1 C px 71 2.526972 2 C px - 200 -2.112362 4 Br s 500 2.112362 8 Br s - 15 -1.707538 1 C py 72 -1.707538 2 C py - 142 -1.680350 3 Br py 367 -1.680350 6 Br py - - Vector 344 Occ=0.000000D+00 E= 2.705414D+00 Symmetry=eu - MO Center= -3.2D-15, 4.1D-13, -6.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.842460 1 C px 71 0.842460 2 C px - 125 0.801398 3 Br s 350 -0.801398 6 Br s - 33 -0.672233 1 C d 1 90 0.672233 2 C d 1 - 15 -0.569274 1 C py 72 -0.569274 2 C py - 200 -0.535002 4 Br s 500 0.535002 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.705414D+00 Symmetry=eu - MO Center= 1.2D-12, -1.2D-12, 1.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.842460 1 C py 72 0.842460 2 C py - 275 0.771571 5 Br s 425 -0.771571 7 Br s - 31 0.672233 1 C d -1 88 -0.672233 2 C d -1 - 292 0.625052 5 Br py 442 0.625052 7 Br py - 200 -0.616492 4 Br s 500 0.616492 8 Br s - - Vector 346 Occ=0.000000D+00 E= 2.709859D+00 Symmetry=a2u - MO Center= 9.1D-13, 5.8D-13, 1.3D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.830683 1 C pz 73 3.830683 2 C pz - 124 -1.337627 3 Br s 199 -1.337627 4 Br s - 274 -1.337627 5 Br s 349 1.337627 6 Br s - 424 1.337627 7 Br s 499 1.337627 8 Br s - 32 -1.280779 1 C d 0 89 1.280779 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719786D+00 Symmetry=eg - MO Center= -9.8D-13, -7.4D-12, 7.0D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.592334 1 C px 74 1.592334 2 C px - 14 1.583406 1 C px 71 -1.583406 2 C px - 216 0.621158 4 Br px 516 -0.621158 8 Br px - 321 -0.548824 5 Br f 1 471 0.548824 7 Br f 1 - 141 0.432322 3 Br px 366 -0.432322 6 Br px - - Vector 348 Occ=0.000000D+00 E= 2.719786D+00 Symmetry=eg - MO Center= 2.1D-11, 7.4D-14, 7.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.592334 1 C py 75 1.592334 2 C py - 15 1.583406 1 C py 72 -1.583406 2 C py - 292 0.620146 5 Br py 442 -0.620146 7 Br py - 244 0.549869 4 Br f -1 544 -0.549869 8 Br f -1 - 142 0.434345 3 Br py 367 -0.434345 6 Br py - - Vector 349 Occ=0.000000D+00 E= 2.721390D+00 Symmetry=a1u - MO Center= -2.1D-11, 6.3D-12, 4.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.414635 4 Br f -1 321 -0.414635 5 Br f 1 - 471 -0.414635 7 Br f 1 544 0.414635 8 Br f -1 - 169 -0.303534 3 Br f -1 171 0.303534 3 Br f 1 - 394 -0.303534 6 Br f -1 396 0.303534 6 Br f 1 - 251 -0.260789 4 Br f -1 328 0.260789 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.762316D+00 Symmetry=a1g - MO Center= 9.2D-11, -1.3D-11, -1.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.477201 1 C s 64 4.477201 2 C s - 16 2.138791 1 C pz 73 -2.138791 2 C pz - 6 2.006145 1 C s 63 2.006145 2 C s - 125 -1.849630 3 Br s 200 -1.849630 4 Br s - 275 -1.849630 5 Br s 350 -1.849630 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.762957D+00 Symmetry=eu - MO Center= -6.8D-11, 4.7D-11, -6.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.821988 3 Br s 350 -2.821988 6 Br s - 14 2.305059 1 C px 71 2.305059 2 C px - 200 -1.883911 4 Br s 500 1.883911 8 Br s - 30 1.777478 1 C d -2 87 -1.777478 2 C d -2 - 15 -1.557603 1 C py 72 -1.557603 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.762957D+00 Symmetry=eu - MO Center= -2.2D-11, -3.4D-11, -1.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.716952 5 Br s 425 -2.716952 7 Br s - 15 2.305059 1 C py 72 2.305059 2 C py - 200 -2.170875 4 Br s 500 2.170875 8 Br s - 292 1.839441 5 Br py 442 1.839441 7 Br py - 34 1.777478 1 C d 2 91 -1.777478 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.771912D+00 Symmetry=eu - MO Center= -5.7D-12, 1.3D-12, -1.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.529154 3 Br s 350 -0.529154 6 Br s - 30 0.447040 1 C d -2 87 -0.447040 2 C d -2 - 168 0.429199 3 Br f -2 393 0.429199 6 Br f -2 - 170 -0.390903 3 Br f 0 395 -0.390903 6 Br f 0 - 143 -0.387151 3 Br pz 368 -0.387151 6 Br pz - - Vector 354 Occ=0.000000D+00 E= 2.771912D+00 Symmetry=eu - MO Center= -1.5D-12, -6.7D-13, 1.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.509458 5 Br s 425 -0.509458 7 Br s - 34 0.447040 1 C d 2 91 -0.447040 2 C d 2 - 200 -0.407063 4 Br s 500 0.407063 8 Br s - 320 -0.376353 5 Br f 0 470 -0.376353 7 Br f 0 - 292 0.372329 5 Br py 293 -0.372740 5 Br pz - - Vector 355 Occ=0.000000D+00 E= 2.773198D+00 Symmetry=eg - MO Center= 7.1D-13, 2.3D-13, 2.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.250674 4 Br s 500 -1.250674 8 Br s - 17 1.202787 1 C px 74 -1.202787 2 C px - 125 0.956648 3 Br s 350 0.956648 6 Br s - 14 0.885564 1 C px 71 -0.885564 2 C px - 199 0.684317 4 Br s 499 0.684317 8 Br s - - Vector 356 Occ=0.000000D+00 E= 2.773198D+00 Symmetry=eg - MO Center= 4.8D-12, 3.3D-13, 1.8D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.274398 5 Br s 425 1.274398 7 Br s - 18 1.202787 1 C py 75 -1.202787 2 C py - 125 -0.891833 3 Br s 350 -0.891833 6 Br s - 15 0.885564 1 C py 72 -0.885564 2 C py - 274 -0.697298 5 Br s 424 -0.697298 7 Br s - - Vector 357 Occ=0.000000D+00 E= 2.786628D+00 Symmetry=eg - MO Center= 3.2D-13, 4.3D-13, -6.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.952979 3 Br s 350 2.952979 6 Br s - 31 -2.129633 1 C d -1 88 -2.129633 2 C d -1 - 18 -2.102855 1 C py 75 2.102855 2 C py - 275 -1.902602 5 Br s 425 -1.902602 7 Br s - 141 1.656125 3 Br px 366 -1.656125 6 Br px - - Vector 358 Occ=0.000000D+00 E= 2.786628D+00 Symmetry=eg - MO Center= 2.1D-13, 4.3D-13, 2.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.803371 4 Br s 500 2.803371 8 Br s - 275 -2.311339 5 Br s 425 -2.311339 7 Br s - 33 2.129633 1 C d 1 90 2.129633 2 C d 1 - 17 -2.102855 1 C px 74 2.102855 2 C px - 216 -2.090665 4 Br px 516 2.090665 8 Br px - - Vector 359 Occ=0.000000D+00 E= 2.788233D+00 Symmetry=a2u - MO Center= 6.9D-14, 2.5D-13, 2.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.220704 1 C pz 73 2.220704 2 C pz - 7 1.599180 1 C s 64 -1.599180 2 C s - 125 -1.439907 3 Br s 200 -1.439907 4 Br s - 275 -1.439907 5 Br s 350 1.439907 6 Br s - 425 1.439907 7 Br s 500 1.439907 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.803986D+00 Symmetry=eg - MO Center= -4.7D-13, 2.7D-13, -4.3D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.581108 1 C px 71 -1.581108 2 C px - 199 -1.064569 4 Br s 499 -1.064569 8 Br s - 216 0.872133 4 Br px 516 -0.872133 8 Br px - 198 0.785670 4 Br s 498 0.785670 8 Br s - 124 0.757526 3 Br s 349 0.757526 6 Br s - - Vector 361 Occ=0.000000D+00 E= 2.803986D+00 Symmetry=eg - MO Center= -5.4D-13, -4.3D-13, 2.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.581108 1 C py 72 -1.581108 2 C py - 274 1.051987 5 Br s 424 1.051987 7 Br s - 292 0.861270 5 Br py 442 -0.861270 7 Br py - 124 -0.791901 3 Br s 349 -0.791901 6 Br s - 273 -0.776385 5 Br s 423 -0.776385 7 Br s - - Vector 362 Occ=0.000000D+00 E= 2.822572D+00 Symmetry=a1g - MO Center= 4.5D-13, 4.4D-13, 2.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.552792 1 C s 64 3.552792 2 C s - 125 -1.427102 3 Br s 200 -1.427102 4 Br s - 275 -1.427102 5 Br s 350 -1.427102 6 Br s - 425 -1.427102 7 Br s 500 -1.427102 8 Br s - 16 1.260967 1 C pz 73 -1.260967 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.840016D+00 Symmetry=eu - MO Center= 8.0D-14, 2.1D-13, 3.0D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.825861 1 C py 72 1.825861 2 C py - 34 -1.601985 1 C d 2 91 1.601985 2 C d 2 - 275 1.349489 5 Br s 425 -1.349489 7 Br s - 14 1.233490 1 C px 71 1.233490 2 C px - 200 -1.078108 4 Br s 500 1.078108 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.840016D+00 Symmetry=eu - MO Center= 7.4D-13, -5.1D-14, -4.9D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.825861 1 C px 71 1.825861 2 C px - 30 -1.601985 1 C d -2 87 1.601985 2 C d -2 - 125 1.401574 3 Br s 350 -1.401574 6 Br s - 15 -1.233490 1 C py 72 -1.233490 2 C py - 291 -1.052922 5 Br px 441 -1.052922 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.849624D+00 Symmetry=a1u - MO Center= -2.3D-12, -1.1D-12, -4.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.442991 3 Br f 2 397 0.442991 6 Br f 2 - 243 0.383641 4 Br f -2 318 -0.383641 5 Br f -2 - 468 -0.383641 7 Br f -2 543 0.383641 8 Br f -2 - 179 -0.295010 3 Br f 2 404 -0.295010 6 Br f 2 - 250 -0.255486 4 Br f -2 325 0.255486 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.853390D+00 Symmetry=eg - MO Center= 3.9D-13, -1.2D-12, 4.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.893886 1 C py 72 -2.893886 2 C py - 31 -1.813204 1 C d -1 88 -1.813204 2 C d -1 - 14 1.755661 1 C px 71 -1.755661 2 C px - 34 1.595122 1 C d 2 91 1.595122 2 C d 2 - 33 1.100034 1 C d 1 90 1.100034 2 C d 1 - - Vector 367 Occ=0.000000D+00 E= 2.853390D+00 Symmetry=eg - MO Center= -5.8D-13, 1.5D-12, 2.4D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.893886 1 C px 71 -2.893886 2 C px - 33 1.813204 1 C d 1 90 1.813204 2 C d 1 - 15 -1.755661 1 C py 72 1.755661 2 C py - 30 1.595122 1 C d -2 87 1.595122 2 C d -2 - 31 1.100034 1 C d -1 88 1.100034 2 C d -1 - - Vector 368 Occ=0.000000D+00 E= 2.860980D+00 Symmetry=a2g - MO Center= -1.5D-13, -4.1D-14, 4.2D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.376114 3 Br f 2 397 -0.376114 6 Br f 2 - 243 0.325724 4 Br f -2 318 -0.325724 5 Br f -2 - 468 0.325724 7 Br f -2 543 -0.325724 8 Br f -2 - 244 -0.279978 4 Br f -1 321 0.279978 5 Br f 1 - 471 -0.279978 7 Br f 1 544 0.279978 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.865142D+00 Symmetry=a2u - MO Center= 2.2D-12, -1.5D-12, -1.3D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.483227 1 C pz 73 17.483227 2 C pz - 7 -13.773440 1 C s 64 13.773440 2 C s - 32 -4.779408 1 C d 0 89 4.779408 2 C d 0 - 6 -4.750217 1 C s 63 4.750217 2 C s - 124 -2.153482 3 Br s 199 -2.153482 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.901384D+00 Symmetry=eu - MO Center= 1.1D-12, 7.1D-13, 9.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.934362 1 C py 72 4.934362 2 C py - 275 4.734208 5 Br s 425 -4.734208 7 Br s - 292 3.826706 5 Br py 442 3.826706 7 Br py - 200 -3.781326 4 Br s 500 3.781326 8 Br s - 14 3.332180 1 C px 71 3.332180 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.901384D+00 Symmetry=eu - MO Center= 4.9D-13, 7.4D-14, 1.8D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.934362 1 C px 71 4.934362 2 C px - 125 4.916446 3 Br s 350 -4.916446 6 Br s - 15 -3.332180 1 C py 72 -3.332180 2 C py - 200 -3.283443 4 Br s 500 3.283443 8 Br s - 142 -2.942096 3 Br py 367 -2.942096 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.904487D+00 Symmetry=eu - MO Center= 7.1D-14, -2.2D-13, -2.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.128227 1 C d -2 87 -1.128227 2 C d -2 - 14 1.119383 1 C px 71 1.119383 2 C px - 125 1.091281 3 Br s 350 -1.091281 6 Br s - 141 0.863289 3 Br px 366 0.863289 6 Br px - 142 -0.822264 3 Br py 367 -0.822264 6 Br py - - Vector 373 Occ=0.000000D+00 E= 2.904487D+00 Symmetry=eu - MO Center= 3.6D-13, -3.3D-16, 1.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.128227 1 C d 2 91 -1.128227 2 C d 2 - 15 1.119383 1 C py 72 1.119383 2 C py - 292 1.095533 5 Br py 442 1.095533 7 Br py - 275 1.050685 5 Br s 425 -1.050685 7 Br s - 216 0.859706 4 Br px 516 0.859706 8 Br px - - Vector 374 Occ=0.000000D+00 E= 2.917824D+00 Symmetry=eg - MO Center= -4.3D-13, 2.1D-13, 1.8D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.409848 3 Br s 350 1.409848 6 Br s - 15 -1.249468 1 C py 72 1.249468 2 C py - 14 0.952825 1 C px 71 -0.952825 2 C px - 275 -0.869385 5 Br s 425 -0.869385 7 Br s - 141 0.853068 3 Br px 366 -0.853068 6 Br px - - Vector 375 Occ=0.000000D+00 E= 2.917824D+00 Symmetry=eg - MO Center= 5.5D-13, 3.1D-13, 7.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.315916 4 Br s 500 -1.315916 8 Br s - 14 1.249468 1 C px 71 -1.249468 2 C px - 275 1.126013 5 Br s 425 1.126013 7 Br s - 216 1.086033 4 Br px 516 -1.086033 8 Br px - 15 0.952825 1 C py 72 -0.952825 2 C py - - Vector 376 Occ=0.000000D+00 E= 2.957032D+00 Symmetry=a2g - MO Center= -4.0D-13, 4.4D-14, 1.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.353623 3 Br f 2 397 -0.353623 6 Br f 2 - 243 0.306247 4 Br f -2 318 -0.306247 5 Br f -2 - 468 0.306247 7 Br f -2 543 -0.306247 8 Br f -2 - 244 0.265368 4 Br f -1 321 -0.265368 5 Br f 1 - 471 0.265368 7 Br f 1 544 -0.265368 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.968906D+00 Symmetry=a1g - MO Center= -2.4D-13, -2.1D-13, 5.0D-12, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.273211 1 C d 0 89 3.273211 2 C d 0 - 6 -2.031564 1 C s 63 -2.031564 2 C s - 16 -1.654881 1 C pz 73 1.654881 2 C pz - 124 0.860649 3 Br s 199 0.860649 4 Br s - 274 0.860649 5 Br s 349 0.860649 6 Br s - - Vector 378 Occ=0.000000D+00 E= 2.973141D+00 Symmetry=a2u - MO Center= -5.4D-13, 5.1D-13, -5.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.993116 1 C pz 73 4.993116 2 C pz - 7 3.730937 1 C s 64 -3.730937 2 C s - 6 -2.352710 1 C s 63 2.352710 2 C s - 32 -1.987496 1 C d 0 89 1.987496 2 C d 0 - 216 1.497734 4 Br px 292 -1.497734 5 Br py - - Vector 379 Occ=0.000000D+00 E= 3.021328D+00 Symmetry=eu - MO Center= 1.3D-12, 6.9D-13, 6.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.076468 1 C px 71 4.076468 2 C px - 15 3.569327 1 C py 72 3.569327 2 C py - 216 3.042062 4 Br px 516 3.042062 8 Br px - 292 2.819291 5 Br py 442 2.819291 7 Br py - 200 -2.771154 4 Br s 500 2.771154 8 Br s - - Vector 380 Occ=0.000000D+00 E= 3.021328D+00 Symmetry=eu - MO Center= 1.0D-12, 3.8D-13, -7.0D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.076468 1 C py 72 4.076468 2 C py - 14 -3.569327 1 C px 71 -3.569327 2 C px - 125 -3.081833 3 Br s 350 3.081833 6 Br s - 124 -2.509895 3 Br s 349 2.509895 6 Br s - 141 -2.474634 3 Br px 142 2.470634 3 Br py - - Vector 381 Occ=0.000000D+00 E= 3.051111D+00 Symmetry=eg - MO Center= -5.8D-12, -1.0D-12, -3.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.100735 1 C px 71 -8.100735 2 C px - 15 -6.155869 1 C py 72 6.155869 2 C py - 125 4.567936 3 Br s 350 4.567936 6 Br s - 124 3.577561 3 Br s 349 3.577561 6 Br s - 142 -3.524662 3 Br py 367 3.524662 6 Br py - - Vector 382 Occ=0.000000D+00 E= 3.051111D+00 Symmetry=eg - MO Center= 3.9D-14, -1.4D-13, 2.2D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.100735 1 C py 72 -8.100735 2 C py - 14 6.155869 1 C px 71 -6.155869 2 C px - 292 4.491761 5 Br py 442 -4.491761 7 Br py - 275 4.267525 5 Br s 425 4.267525 7 Br s - 216 3.855709 4 Br px 516 -3.855709 8 Br px - - Vector 383 Occ=0.000000D+00 E= 3.104463D+00 Symmetry=a1u - MO Center= -4.1D-13, -4.4D-13, -3.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.305723 4 Br py 285 0.305723 5 Br px - 435 0.305723 7 Br px 511 0.305723 8 Br py - 167 0.272229 3 Br f -3 173 0.272229 3 Br f 3 - 242 0.272229 4 Br f -3 248 0.272229 4 Br f 3 - 317 0.272229 5 Br f -3 323 0.272229 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.140739D+00 Symmetry=a1g - MO Center= -2.2D-12, -5.7D-13, -2.0D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.436964 1 C pz 73 -2.436964 2 C pz - 6 2.201614 1 C s 63 2.201614 2 C s - 13 -1.398594 1 C pz 70 1.398594 2 C pz - 32 -0.522937 1 C d 0 89 -0.522937 2 C d 0 - 45 0.433362 1 C f 0 102 -0.433362 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.147290D+00 Symmetry=eu - MO Center= 5.9D-12, 3.7D-12, -2.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.953566 1 C py 72 9.953566 2 C py - 292 7.267570 5 Br py 442 7.267570 7 Br py - 14 7.189415 1 C px 71 7.189415 2 C px - 275 6.477842 5 Br s 425 -6.477842 7 Br s - 34 6.257185 1 C d 2 91 -6.257185 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.147290D+00 Symmetry=eu - MO Center= -4.0D-12, -2.1D-12, -5.3D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.953566 1 C px 71 9.953566 2 C px - 15 -7.189415 1 C py 72 -7.189415 2 C py - 125 6.842941 3 Br s 350 -6.842941 6 Br s - 30 6.257185 1 C d -2 87 -6.257185 2 C d -2 - 124 6.023362 3 Br s 349 -6.023362 6 Br s - - Vector 387 Occ=0.000000D+00 E= 3.196326D+00 Symmetry=a2u - MO Center= 3.2D-12, -2.2D-12, 1.8D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.479528 1 C s 64 -13.479528 2 C s - 6 4.395210 1 C s 63 -4.395210 2 C s - 16 -3.995506 1 C pz 73 -3.995506 2 C pz - 5 -2.419260 1 C s 62 2.419260 2 C s - 125 -2.008824 3 Br s 200 -2.008824 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.204636D+00 Symmetry=eg - MO Center= 6.7D-14, 3.2D-12, 1.0D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.954605 1 C px 71 -8.954605 2 C px - 216 3.588237 4 Br px 516 -3.588237 8 Br px - 200 -3.427994 4 Br s 500 -3.427994 8 Br s - 125 3.023121 3 Br s 350 3.023121 6 Br s - 199 -2.630506 4 Br s 499 -2.630506 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.204636D+00 Symmetry=eg - MO Center= 2.2D-12, 2.3D-13, -6.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.954605 1 C py 72 -8.954605 2 C py - 292 3.929591 5 Br py 442 -3.929591 7 Br py - 275 3.724553 5 Br s 425 3.724553 7 Br s - 274 2.858074 5 Br s 424 2.858074 7 Br s - 273 -2.434083 5 Br s 423 -2.434083 7 Br s - - Vector 390 Occ=0.000000D+00 E= 3.236802D+00 Symmetry=a2g - MO Center= -2.1D-13, 1.0D-13, 3.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.311862 4 Br f -1 321 -0.311862 5 Br f 1 - 471 0.311862 7 Br f 1 544 -0.311862 8 Br f -1 - 251 -0.309787 4 Br f -1 328 0.309787 5 Br f 1 - 478 -0.309787 7 Br f 1 551 0.309787 8 Br f -1 - 166 -0.279232 3 Br d 2 391 -0.279232 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.253579D+00 Symmetry=eu - MO Center= 3.0D-12, 5.2D-12, -1.2D-11, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.942734 1 C px 71 3.942734 2 C px - 216 2.836888 4 Br px 516 2.836888 8 Br px - 200 -2.652697 4 Br s 500 2.652697 8 Br s - 125 1.848391 3 Br s 350 -1.848391 6 Br s - 34 1.817206 1 C d 2 91 -1.817206 2 C d 2 - - Vector 392 Occ=0.000000D+00 E= 3.253579D+00 Symmetry=eu - MO Center= 4.8D-13, 2.5D-13, -2.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.942734 1 C py 72 3.942734 2 C py - 292 2.784130 5 Br py 442 2.784130 7 Br py - 275 2.598704 5 Br s 425 -2.598704 7 Br s - 125 -1.995902 3 Br s 350 1.995902 6 Br s - 30 -1.817206 1 C d -2 87 1.817206 2 C d -2 - - Vector 393 Occ=0.000000D+00 E= 3.270081D+00 Symmetry=eg - MO Center= -1.3D-12, -1.3D-12, 1.0D-11, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.700244 1 C d 1 90 6.700244 2 C d 1 - 216 -3.752251 4 Br px 516 3.752251 8 Br px - 200 3.544579 4 Br s 500 3.544579 8 Br s - 125 -3.504761 3 Br s 350 -3.504761 6 Br s - 142 2.895492 3 Br py 367 -2.895492 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.270081D+00 Symmetry=eg - MO Center= 1.4D-12, -5.3D-13, -1.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.700244 1 C d -1 88 6.700244 2 C d -1 - 292 4.365444 5 Br py 442 -4.365444 7 Br py - 275 4.069938 5 Br s 425 4.069938 7 Br s - 274 2.816540 5 Br s 424 2.816540 7 Br s - 273 -2.261022 5 Br s 423 -2.261022 7 Br s - - Vector 395 Occ=0.000000D+00 E= 3.299968D+00 Symmetry=eu - MO Center= -1.1D-13, -3.1D-12, 3.5D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.828030 1 C d -2 87 -2.828030 2 C d -2 - 14 2.251474 1 C px 71 2.251474 2 C px - 125 2.217385 3 Br s 350 -2.217385 6 Br s - 33 -1.794772 1 C d 1 90 1.794772 2 C d 1 - 124 1.697120 3 Br s 349 -1.697120 6 Br s - - Vector 396 Occ=0.000000D+00 E= 3.299968D+00 Symmetry=eu - MO Center= -2.0D-12, -1.9D-12, -7.1D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.828030 1 C d 2 91 -2.828030 2 C d 2 - 15 2.251474 1 C py 72 2.251474 2 C py - 275 2.227604 5 Br s 425 -2.227604 7 Br s - 292 2.134657 5 Br py 442 2.134657 7 Br py - 31 1.794772 1 C d -1 88 -1.794772 2 C d -1 - - Vector 397 Occ=0.000000D+00 E= 3.325574D+00 Symmetry=a2u - MO Center= -1.9D-13, -5.1D-13, -1.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.530042 1 C s 64 -13.530042 2 C s - 6 2.847481 1 C s 63 -2.847481 2 C s - 125 -2.302037 3 Br s 200 -2.302037 4 Br s - 216 2.291941 4 Br px 275 -2.302037 5 Br s - 292 -2.291941 5 Br py 350 2.302037 6 Br s - - Vector 398 Occ=0.000000D+00 E= 3.362182D+00 Symmetry=a1g - MO Center= 5.4D-13, 2.4D-13, -2.0D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.062835 1 C s 64 8.062835 2 C s - 6 4.885679 1 C s 63 4.885679 2 C s - 16 4.033245 1 C pz 73 -4.033245 2 C pz - 125 -3.002961 3 Br s 200 -3.002961 4 Br s - 216 3.014431 4 Br px 275 -3.002961 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.416892D+00 Symmetry=a1g - MO Center= 2.8D-13, -3.3D-13, -6.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.068125 1 C s 63 5.068125 2 C s - 32 -2.544418 1 C d 0 89 -2.544418 2 C d 0 - 5 -0.975307 1 C s 62 -0.975307 2 C s - 240 0.960576 4 Br d 1 313 0.960576 5 Br d -1 - 463 0.960576 7 Br d -1 540 0.960576 8 Br d 1 - - Vector 400 Occ=0.000000D+00 E= 3.420450D+00 Symmetry=eg - MO Center= 1.4D-13, -1.3D-14, -4.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.192781 3 Br s 350 1.192781 6 Br s - 14 1.013015 1 C px 71 -1.013015 2 C px - 200 -0.899894 4 Br s 500 -0.899894 8 Br s - 216 0.761913 4 Br px 516 -0.761913 8 Br px - 142 -0.747404 3 Br py 367 0.747404 6 Br py - - Vector 401 Occ=0.000000D+00 E= 3.420450D+00 Symmetry=eg - MO Center= -8.7D-13, -4.5D-13, -1.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.208206 5 Br s 425 1.208206 7 Br s - 292 1.029499 5 Br py 442 -1.029499 7 Br py - 15 1.013015 1 C py 72 -1.013015 2 C py - 200 -0.857752 4 Br s 500 -0.857752 8 Br s - 216 0.734017 4 Br px 516 -0.734017 8 Br px - - Vector 402 Occ=0.000000D+00 E= 3.439331D+00 Symmetry=a1u - MO Center= -1.6D-12, -2.1D-12, -3.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.632480 1 C f -3 48 0.632480 1 C f 3 - 99 0.632480 2 C f -3 105 0.632480 2 C f 3 - 166 0.587192 3 Br d 2 391 -0.587192 6 Br d 2 - 237 0.508523 4 Br d -2 312 -0.508523 5 Br d -2 - 462 0.508523 7 Br d -2 537 -0.508523 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.473081D+00 Symmetry=eg - MO Center= -1.5D-13, 1.7D-12, 3.6D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.254562 1 C f 1 103 -1.254562 2 C f 1 - 216 -0.817813 4 Br px 516 0.817813 8 Br px - 14 -0.813018 1 C px 71 0.813018 2 C px - 141 -0.714868 3 Br px 366 0.714868 6 Br px - 124 -0.698044 3 Br s 349 -0.698044 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.473081D+00 Symmetry=eg - MO Center= -5.2D-13, -1.7D-12, -4.7D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.254562 1 C f -1 101 -1.254562 2 C f -1 - 292 0.977946 5 Br py 442 -0.977946 7 Br py - 15 0.813018 1 C py 72 -0.813018 2 C py - 274 0.752633 5 Br s 424 0.752633 7 Br s - 34 0.601936 1 C d 2 91 0.601936 2 C d 2 - - Vector 405 Occ=0.000000D+00 E= 3.517881D+00 Symmetry=a2u - MO Center= 1.5D-12, 1.8D-12, -5.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.870861 1 C s 63 -5.870861 2 C s - 16 5.147420 1 C pz 73 5.147420 2 C pz - 7 -3.651360 1 C s 64 3.651360 2 C s - 5 -1.798974 1 C s 62 1.798974 2 C s - 216 1.573996 4 Br px 292 -1.573996 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.558069D+00 Symmetry=eu - MO Center= -2.3D-12, 2.3D-13, -5.8D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.501688 1 C d -2 87 -2.501688 2 C d -2 - 217 -1.334457 4 Br py 517 -1.334457 8 Br py - 31 1.300498 1 C d -1 88 -1.300498 2 C d -1 - 237 1.190154 4 Br d -2 537 -1.190154 8 Br d -2 - 15 1.111546 1 C py 72 1.111546 2 C py - - Vector 407 Occ=0.000000D+00 E= 3.558069D+00 Symmetry=eu - MO Center= 1.1D-12, -1.0D-12, -3.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.501688 1 C d 2 91 -2.501688 2 C d 2 - 166 1.389631 3 Br d 2 391 -1.389631 6 Br d 2 - 33 1.300498 1 C d 1 90 -1.300498 2 C d 1 - 14 -1.111546 1 C px 71 -1.111546 2 C px - 142 1.012872 3 Br py 367 1.012872 6 Br py - - Vector 408 Occ=0.000000D+00 E= 3.625732D+00 Symmetry=a1g - MO Center= 6.2D-13, 4.3D-13, -3.2D-15, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 10.031069 1 C s 63 10.031069 2 C s - 16 5.512884 1 C pz 73 -5.512884 2 C pz - 5 -2.910458 1 C s 62 -2.910458 2 C s - 216 2.125571 4 Br px 292 -2.125571 5 Br py - 442 2.125571 7 Br py 516 -2.125571 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.657316D+00 Symmetry=eg - MO Center= 3.0D-12, 1.3D-12, 6.6D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.332719 1 C d -1 88 4.332719 2 C d -1 - 18 3.194894 1 C py 75 -3.194894 2 C py - 30 2.351421 1 C d -2 87 2.351421 2 C d -2 - 217 -1.886482 4 Br py 517 1.886482 8 Br py - 125 -1.677696 3 Br s 350 -1.677696 6 Br s - - Vector 410 Occ=0.000000D+00 E= 3.657316D+00 Symmetry=eg - MO Center= -2.0D-12, -9.3D-14, 2.9D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.332719 1 C d 1 90 4.332719 2 C d 1 - 17 -3.194894 1 C px 74 3.194894 2 C px - 34 2.351421 1 C d 2 91 2.351421 2 C d 2 - 200 1.906688 4 Br s 500 1.906688 8 Br s - 142 1.667207 3 Br py 367 -1.667207 6 Br py - - Vector 411 Occ=0.000000D+00 E= 3.759948D+00 Symmetry=a2g - MO Center= 6.1D-13, 4.8D-13, 3.7D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.930775 1 C f -3 48 0.930775 1 C f 3 - 99 -0.930775 2 C f -3 105 -0.930775 2 C f 3 - 166 0.663106 3 Br d 2 391 0.663106 6 Br d 2 - 237 0.574266 4 Br d -2 312 -0.574266 5 Br d -2 - 462 -0.574266 7 Br d -2 537 0.574266 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.805667D+00 Symmetry=a2u - MO Center= -5.5D-14, -8.4D-14, 1.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.196127 1 C s 63 -15.196127 2 C s - 7 9.555989 1 C s 64 -9.555989 2 C s - 5 -6.039235 1 C s 62 6.039235 2 C s - 125 -4.045313 3 Br s 200 -4.045313 4 Br s - 275 -4.045313 5 Br s 350 4.045313 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.818346D+00 Symmetry=eu - MO Center= 2.6D-13, 4.4D-13, 2.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.606356 1 C d 1 90 -1.606356 2 C d 1 - 31 1.080970 1 C d -1 88 -1.080970 2 C d -1 - 43 -1.046633 1 C f -2 100 -1.046633 2 C f -2 - 143 -0.947774 3 Br pz 368 -0.947774 6 Br pz - 163 0.858987 3 Br d -1 388 -0.858987 6 Br d -1 - - Vector 414 Occ=0.000000D+00 E= 3.818346D+00 Symmetry=eu - MO Center= 5.4D-13, -3.0D-13, -7.8D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.606356 1 C d -1 88 -1.606356 2 C d -1 - 313 1.127657 5 Br d -1 463 -1.127657 7 Br d -1 - 33 -1.080970 1 C d 1 90 1.080970 2 C d 1 - 47 1.046633 1 C f 2 104 1.046633 2 C f 2 - 293 0.913443 5 Br pz 443 0.913443 7 Br pz - - Vector 415 Occ=0.000000D+00 E= 3.864563D+00 Symmetry=a1g - MO Center= -6.5D-14, -7.0D-13, 3.0D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.562167 1 C s 64 5.562167 2 C s - 13 3.293714 1 C pz 70 -3.293714 2 C pz - 5 -2.608139 1 C s 62 -2.608139 2 C s - 32 2.409316 1 C d 0 89 2.409316 2 C d 0 - 125 -2.336993 3 Br s 200 -2.336993 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.913191D+00 Symmetry=eg - MO Center= -2.6D-14, 2.5D-13, 7.3D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.140140 1 C px 71 -3.140140 2 C px - 125 2.492288 3 Br s 350 2.492288 6 Br s - 15 -1.925894 1 C py 72 1.925894 2 C py - 285 -1.916741 5 Br px 435 1.916741 7 Br px - 288 1.852929 5 Br px 438 -1.852929 7 Br px - - Vector 417 Occ=0.000000D+00 E= 3.913191D+00 Symmetry=eg - MO Center= 1.5D-12, 4.2D-13, 9.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.140140 1 C py 72 -3.140140 2 C py - 275 2.457065 5 Br s 425 2.457065 7 Br s - 292 2.102863 5 Br py 442 -2.102863 7 Br py - 14 1.925894 1 C px 71 -1.925894 2 C px - 200 -1.859704 4 Br s 500 -1.859704 8 Br s - - Vector 418 Occ=0.000000D+00 E= 3.997107D+00 Symmetry=a1g - MO Center= -1.0D-13, 2.3D-14, -2.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.298308 1 C s 16 -3.309108 1 C pz - 64 3.298308 2 C s 73 3.309108 2 C pz - 13 2.496331 1 C pz 70 -2.496331 2 C pz - 6 -2.184783 1 C s 63 -2.184783 2 C s - 140 -1.598322 3 Br pz 143 1.597651 3 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.022519D+00 Symmetry=eu - MO Center= -9.1D-14, -2.2D-13, -2.7D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.836107 3 Br pz 365 -1.836107 6 Br pz - 137 1.754622 3 Br pz 362 1.754622 6 Br pz - 215 1.271057 4 Br pz 515 1.271057 8 Br pz - 212 -1.214649 4 Br pz 512 -1.214649 8 Br pz - 143 1.141881 3 Br pz 368 1.141881 6 Br pz - - Vector 420 Occ=0.000000D+00 E= 4.022519D+00 Symmetry=eu - MO Center= -1.4D-13, 3.7D-13, -8.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.793922 5 Br pz 440 -1.793922 7 Br pz - 287 1.714309 5 Br pz 437 1.714309 7 Br pz - 215 1.386308 4 Br pz 515 1.386308 8 Br pz - 212 -1.324785 4 Br pz 512 -1.324785 8 Br pz - 293 1.115646 5 Br pz 443 1.115646 7 Br pz - - Vector 421 Occ=0.000000D+00 E= 4.033903D+00 Symmetry=eu - MO Center= -3.3D-14, -1.8D-13, -2.9D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.131395 5 Br s 425 -2.131395 7 Br s - 214 1.911923 4 Br py 514 1.911923 8 Br py - 211 -1.843361 4 Br py 511 -1.843361 8 Br py - 15 1.626783 1 C py 72 1.626783 2 C py - 141 -1.598275 3 Br px 366 -1.598275 6 Br px - - Vector 422 Occ=0.000000D+00 E= 4.033903D+00 Symmetry=eu - MO Center= -4.2D-13, 1.3D-14, 2.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 288 2.161352 5 Br px 438 2.161352 7 Br px - 285 -2.036848 5 Br px 435 -2.036848 7 Br px - 200 -1.906571 4 Br s 500 1.906571 8 Br s - 291 -1.838064 5 Br px 441 -1.838064 7 Br px - 125 1.785114 3 Br s 350 -1.785114 6 Br s - - Vector 423 Occ=0.000000D+00 E= 4.076711D+00 Symmetry=a1u - MO Center= -6.4D-13, 4.5D-13, -2.5D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.650394 4 Br py 288 -1.650394 5 Br px - 438 -1.650394 7 Br px 514 -1.650394 8 Br py - 211 1.623698 4 Br py 285 1.623698 5 Br px - 435 1.623698 7 Br px 511 1.623698 8 Br py - 138 1.208173 3 Br px 139 1.208173 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.100182D+00 Symmetry=a2u - MO Center= -4.1D-13, -7.4D-13, -3.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.450820 1 C s 64 -7.450820 2 C s - 140 1.465503 3 Br pz 215 1.465503 4 Br pz - 290 1.465503 5 Br pz 365 1.465503 6 Br pz - 440 1.465503 7 Br pz 515 1.465503 8 Br pz - 137 -1.404768 3 Br pz 212 -1.404768 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.151517D+00 Symmetry=eg - MO Center= 8.1D-14, -1.4D-13, 1.0D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.060960 4 Br pz 515 -2.060960 8 Br pz - 212 -1.847932 4 Br pz 512 1.847932 8 Br pz - 218 -1.787765 4 Br pz 518 1.787765 8 Br pz - 290 -1.214346 5 Br pz 440 1.214346 7 Br pz - 287 1.088827 5 Br pz 437 -1.088827 7 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.151517D+00 Symmetry=eg - MO Center= -2.0D-13, 1.9D-13, 1.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 1.890999 3 Br pz 365 -1.890999 6 Br pz - 137 -1.695538 3 Br pz 362 1.695538 6 Br pz - 290 -1.678688 5 Br pz 440 1.678688 7 Br pz - 143 -1.640333 3 Br pz 368 1.640333 6 Br pz - 287 1.505173 5 Br pz 437 -1.505173 7 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.154924D+00 Symmetry=a2g - MO Center= -7.0D-14, -2.8D-13, -1.3D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.756666 4 Br py 288 -1.756666 5 Br px - 438 1.756666 7 Br px 514 1.756666 8 Br py - 211 1.644774 4 Br py 285 1.644774 5 Br px - 435 -1.644774 7 Br px 511 -1.644774 8 Br py - 138 1.285969 3 Br px 139 1.285969 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.169065D+00 Symmetry=eg - MO Center= 2.8D-14, 6.4D-14, 3.0D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.906098 1 C px 68 -1.906098 2 C px - 12 -1.802676 1 C py 69 1.802676 2 C py - 17 -1.397317 1 C px 74 1.397317 2 C px - 18 1.321500 1 C py 75 -1.321500 2 C py - 162 -1.108720 3 Br d -2 387 -1.108720 6 Br d -2 - - Vector 429 Occ=0.000000D+00 E= 4.169065D+00 Symmetry=eg - MO Center= -3.5D-12, 2.1D-13, -8.1D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.906098 1 C py 69 -1.906098 2 C py - 11 1.802676 1 C px 68 -1.802676 2 C px - 18 -1.397317 1 C py 75 1.397317 2 C py - 17 -1.321500 1 C px 74 1.321500 2 C px - 34 0.998541 1 C d 2 91 0.998541 2 C d 2 - - Vector 430 Occ=0.000000D+00 E= 4.191285D+00 Symmetry=eu - MO Center= 4.3D-12, 2.1D-12, 1.8D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.249637 1 C px 68 2.249637 2 C px - 12 -1.516950 1 C py 69 -1.516950 2 C py - 141 1.480784 3 Br px 366 1.480784 6 Br px - 216 1.394611 4 Br px 516 1.394611 8 Br px - 142 -1.321604 3 Br py 367 -1.321604 6 Br py - - Vector 431 Occ=0.000000D+00 E= 4.191285D+00 Symmetry=eu - MO Center= 1.4D-12, -1.1D-12, 6.2D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.249637 1 C py 69 2.249637 2 C py - 292 1.794143 5 Br py 442 1.794143 7 Br py - 11 1.516950 1 C px 68 1.516950 2 C px - 216 1.371356 4 Br px 516 1.371356 8 Br px - 275 1.264189 5 Br s 425 -1.264189 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.204879D+00 Symmetry=a2u - MO Center= -1.8D-12, -1.7D-13, 7.5D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.334323 1 C s 64 -4.334323 2 C s - 125 -3.010365 3 Br s 200 -3.010365 4 Br s - 275 -3.010365 5 Br s 350 3.010365 6 Br s - 425 3.010365 7 Br s 500 3.010365 8 Br s - 16 2.607936 1 C pz 73 2.607936 2 C pz - - Vector 433 Occ=0.000000D+00 E= 4.324990D+00 Symmetry=a1g - MO Center= -1.5D-12, 3.0D-13, -8.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.115911 1 C s 64 5.115911 2 C s - 125 -2.002495 3 Br s 200 -2.002495 4 Br s - 275 -2.002495 5 Br s 350 -2.002495 6 Br s - 425 -2.002495 7 Br s 500 -2.002495 8 Br s - 213 -1.859741 4 Br px 289 1.859741 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.504104D+00 Symmetry=eg - MO Center= -1.0D-11, 6.8D-13, -3.0D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.208157 3 Br s 350 5.208157 6 Br s - 200 -5.155709 4 Br s 500 -5.155709 8 Br s - 14 4.383129 1 C px 71 -4.383129 2 C px - 216 3.994765 4 Br px 516 -3.994765 8 Br px - 142 -3.109798 3 Br py 367 3.109798 6 Br py - - Vector 435 Occ=0.000000D+00 E= 4.504104D+00 Symmetry=eg - MO Center= 1.0D-13, -1.2D-13, -9.8D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.983581 5 Br s 425 5.983581 7 Br s - 292 4.690312 5 Br py 442 -4.690312 7 Br py - 15 4.383129 1 C py 72 -4.383129 2 C py - 289 -3.280461 5 Br py 439 3.280461 7 Br py - 200 -3.037212 4 Br s 500 -3.037212 8 Br s - - Vector 436 Occ=0.000000D+00 E= 4.551058D+00 Symmetry=eu - MO Center= 6.4D-12, 5.4D-12, 9.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 7.453723 4 Br s 500 -7.453723 8 Br s - 216 -4.897293 4 Br px 516 -4.897293 8 Br px - 14 -4.614629 1 C px 71 -4.614629 2 C px - 275 -4.027673 5 Br s 425 4.027673 7 Br s - 125 -3.426050 3 Br s 350 3.426050 6 Br s - - Vector 437 Occ=0.000000D+00 E= 4.551058D+00 Symmetry=eu - MO Center= 5.2D-12, -6.1D-12, -7.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.628788 3 Br s 350 -6.628788 6 Br s - 275 -6.281440 5 Br s 425 6.281440 7 Br s - 15 -4.614629 1 C py 72 -4.614629 2 C py - 292 -4.049975 5 Br py 442 -4.049975 7 Br py - 141 3.351286 3 Br px 366 3.351286 6 Br px - - Vector 438 Occ=0.000000D+00 E= 4.552295D+00 Symmetry=a2u - MO Center= 1.4D-12, -4.1D-13, 1.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.675960 1 C s 63 -8.675960 2 C s - 16 -4.223715 1 C pz 73 -4.223715 2 C pz - 7 3.482404 1 C s 64 -3.482404 2 C s - 13 -3.286357 1 C pz 70 -3.286357 2 C pz - 5 -2.883237 1 C s 62 2.883237 2 C s - - Vector 439 Occ=0.000000D+00 E= 4.790865D+00 Symmetry=eg - MO Center= -1.9D-13, -6.1D-14, -1.0D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.666289 1 C d 1 90 1.666289 2 C d 1 - 17 -1.183212 1 C px 74 1.183212 2 C px - 14 0.839425 1 C px 71 -0.839425 2 C px - 240 0.670070 4 Br d 1 540 0.670070 8 Br d 1 - 34 0.482078 1 C d 2 91 0.482078 2 C d 2 - - Vector 440 Occ=0.000000D+00 E= 4.790865D+00 Symmetry=eg - MO Center= -1.6D-13, -4.3D-14, -9.5D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.666289 1 C d -1 88 1.666289 2 C d -1 - 18 1.183212 1 C py 75 -1.183212 2 C py - 15 -0.839425 1 C py 72 0.839425 2 C py - 313 0.660549 5 Br d -1 463 0.660549 7 Br d -1 - 30 0.482078 1 C d -2 87 0.482078 2 C d -2 - - Vector 441 Occ=0.000000D+00 E= 4.888608D+00 Symmetry=a1u - MO Center= -5.5D-13, -6.7D-14, -2.8D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.540158 4 Br d -1 305 -0.540158 5 Br d 1 - 455 0.540158 7 Br d 1 528 -0.540158 8 Br d -1 - 233 -0.448702 4 Br d -1 310 0.448702 5 Br d 1 - 460 -0.448702 7 Br d 1 533 0.448702 8 Br d -1 - 153 -0.395423 3 Br d -1 155 0.395423 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.917727D+00 Symmetry=eu - MO Center= -1.2D-13, -2.2D-14, -1.7D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.553149 1 C d -2 87 -1.553149 2 C d -2 - 14 1.386441 1 C px 71 1.386441 2 C px - 15 -0.941148 1 C py 72 -0.941148 2 C py - 125 0.809207 3 Br s 350 -0.809207 6 Br s - 124 0.764518 3 Br s 349 -0.764518 6 Br s - - Vector 443 Occ=0.000000D+00 E= 4.917727D+00 Symmetry=eu - MO Center= 1.3D-14, 2.5D-14, 3.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.553149 1 C d 2 91 -1.553149 2 C d 2 - 15 1.386441 1 C py 72 1.386441 2 C py - 14 0.941148 1 C px 71 0.941148 2 C px - 292 0.829703 5 Br py 442 0.829703 7 Br py - 275 0.778199 5 Br s 425 -0.778199 7 Br s - - Vector 444 Occ=0.000000D+00 E= 4.952952D+00 Symmetry=a2u - MO Center= 1.9D-13, -7.4D-14, 3.5D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.713729 1 C s 64 -4.713729 2 C s - 16 -3.342659 1 C pz 73 -3.342659 2 C pz - 6 0.988809 1 C s 63 -0.988809 2 C s - 13 0.764051 1 C pz 70 0.764051 2 C pz - 125 -0.635155 3 Br s 200 -0.635155 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.979084D+00 Symmetry=a1g - MO Center= 6.8D-14, -2.2D-14, -1.1D-15, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.093154 1 C s 64 2.093154 2 C s - 16 -0.971407 1 C pz 73 0.971407 2 C pz - 125 -0.893557 3 Br s 200 -0.893557 4 Br s - 275 -0.893557 5 Br s 350 -0.893557 6 Br s - 425 -0.893557 7 Br s 500 -0.893557 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.997105D+00 Symmetry=eg - MO Center= 2.5D-13, 3.0D-13, 1.7D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.972525 1 C px 71 -3.972525 2 C px - 125 2.970061 3 Br s 350 2.970061 6 Br s - 15 -2.244496 1 C py 72 2.244496 2 C py - 200 -2.199962 4 Br s 500 -2.199962 8 Br s - 17 1.694121 1 C px 74 -1.694121 2 C px - - Vector 447 Occ=0.000000D+00 E= 4.997105D+00 Symmetry=eg - MO Center= -4.6D-12, 1.2D-11, -2.7D-11, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.972525 1 C py 72 -3.972525 2 C py - 275 2.984915 5 Br s 425 2.984915 7 Br s - 14 2.244496 1 C px 71 -2.244496 2 C px - 200 -2.159382 4 Br s 500 -2.159382 8 Br s - 292 1.832299 5 Br py 442 -1.832299 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.998994D+00 Symmetry=eu - MO Center= 2.1D-12, -1.4D-11, 2.7D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.611565 5 Br d 0 454 -0.611565 7 Br d 0 - 303 0.549178 5 Br d -1 453 -0.549178 7 Br d -1 - 309 -0.513984 5 Br d 0 459 0.513984 7 Br d 0 - 229 -0.490461 4 Br d 0 529 0.490461 8 Br d 0 - 308 -0.470365 5 Br d -1 458 0.470365 7 Br d -1 - - Vector 449 Occ=0.000000D+00 E= 4.998994D+00 Symmetry=eu - MO Center= -1.1D-12, 1.6D-12, -7.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.636255 3 Br d 0 379 -0.636255 6 Br d 0 - 152 -0.550981 3 Br d -2 377 0.550981 6 Br d -2 - 159 -0.534734 3 Br d 0 384 0.534734 6 Br d 0 - 157 0.522565 3 Br d -2 382 -0.522565 6 Br d -2 - 125 0.431062 3 Br s 350 -0.431062 6 Br s - - Vector 450 Occ=0.000000D+00 E= 5.010904D+00 Symmetry=a1g - MO Center= 2.3D-12, 5.4D-13, -5.1D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.843585 1 C s 64 1.843585 2 C s - 154 -0.703704 3 Br d 0 229 -0.703704 4 Br d 0 - 304 -0.703704 5 Br d 0 379 -0.703704 6 Br d 0 - 454 -0.703704 7 Br d 0 529 -0.703704 8 Br d 0 - 159 0.634368 3 Br d 0 234 0.634368 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.041835D+00 Symmetry=a1g - MO Center= 1.4D-12, 8.4D-14, -6.4D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.566385 1 C pz 73 -2.566385 2 C pz - 19 1.633599 1 C pz 76 -1.633599 2 C pz - 6 1.491472 1 C s 63 1.491472 2 C s - 13 -1.358397 1 C pz 70 1.358397 2 C pz - 32 -0.708571 1 C d 0 89 -0.708571 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.051908D+00 Symmetry=a1u - MO Center= -9.6D-12, -2.1D-12, -7.4D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.518326 3 Br d 2 391 -0.518326 6 Br d 2 - 228 -0.499885 4 Br d -1 305 0.499885 5 Br d 1 - 455 -0.499885 7 Br d 1 528 0.499885 8 Br d -1 - 237 0.448883 4 Br d -2 312 -0.448883 5 Br d -2 - 462 0.448883 7 Br d -2 537 -0.448883 8 Br d -2 - - Vector 453 Occ=0.000000D+00 E= 5.053938D+00 Symmetry=eg - MO Center= 6.1D-12, 5.2D-12, 1.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.730952 3 Br s 350 2.730952 6 Br s - 141 1.628528 3 Br px 142 -1.630992 3 Br py - 366 -1.628528 6 Br px 367 1.630992 6 Br py - 275 -1.524502 5 Br s 425 -1.524502 7 Br s - 292 -1.248369 5 Br py 442 1.248369 7 Br py - - Vector 454 Occ=0.000000D+00 E= 5.053938D+00 Symmetry=eg - MO Center= 5.9D-12, -1.6D-12, -2.8D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.456887 4 Br s 500 2.456887 8 Br s - 275 -2.273260 5 Br s 425 -2.273260 7 Br s - 216 -1.999912 4 Br px 516 1.999912 8 Br px - 292 -1.849436 5 Br py 442 1.849436 7 Br py - 14 -1.213395 1 C px 71 1.213395 2 C px - - Vector 455 Occ=0.000000D+00 E= 5.063259D+00 Symmetry=a2u - MO Center= -2.0D-12, -2.4D-12, 6.5D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.990801 1 C pz 73 -7.990801 2 C pz - 7 7.705462 1 C s 64 -7.705462 2 C s - 19 -2.811139 1 C pz 76 -2.811139 2 C pz - 32 2.024297 1 C d 0 89 -2.024297 2 C d 0 - 125 1.716945 3 Br s 200 1.716945 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078143D+00 Symmetry=eu - MO Center= -1.9D-12, -6.9D-13, 6.4D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.934868 1 C d -2 87 -0.934868 2 C d -2 - 33 0.692990 1 C d 1 90 -0.692990 2 C d 1 - 302 -0.588754 5 Br d -2 452 0.588754 7 Br d -2 - 11 -0.569115 1 C px 68 -0.569115 2 C px - 142 0.559992 3 Br py 367 0.559992 6 Br py - - Vector 457 Occ=0.000000D+00 E= 5.078143D+00 Symmetry=eu - MO Center= -1.8D-12, 3.3D-13, 1.2D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.934868 1 C d 2 91 -0.934868 2 C d 2 - 31 -0.692990 1 C d -1 88 0.692990 2 C d -1 - 292 -0.686966 5 Br py 442 -0.686966 7 Br py - 156 -0.627830 3 Br d 2 381 0.627830 6 Br d 2 - 12 -0.569115 1 C py 69 -0.569115 2 C py - - Vector 458 Occ=0.000000D+00 E= 5.095992D+00 Symmetry=eg - MO Center= 1.4D-12, 1.3D-12, -8.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.816897 1 C px 74 -1.816897 2 C px - 14 -1.391122 1 C px 71 1.391122 2 C px - 18 -1.126048 1 C py 75 1.126048 2 C py - 15 0.862167 1 C py 72 -0.862167 2 C py - 33 -0.676170 1 C d 1 90 -0.676170 2 C d 1 - - Vector 459 Occ=0.000000D+00 E= 5.095992D+00 Symmetry=eg - MO Center= 1.4D-12, -3.7D-13, -7.7D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.816897 1 C py 75 -1.816897 2 C py - 15 -1.391122 1 C py 72 1.391122 2 C py - 17 1.126048 1 C px 74 -1.126048 2 C px - 14 -0.862167 1 C px 71 0.862167 2 C px - 31 0.676170 1 C d -1 88 0.676170 2 C d -1 - - Vector 460 Occ=0.000000D+00 E= 5.098059D+00 Symmetry=eu - MO Center= -2.9D-13, 4.4D-13, 9.0D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.279006 1 C py 72 1.279006 2 C py - 18 1.016673 1 C py 75 1.016673 2 C py - 275 1.004444 5 Br s 425 -1.004444 7 Br s - 166 -0.872168 3 Br d 2 391 0.872168 6 Br d 2 - 14 0.866636 1 C px 71 0.866636 2 C px - - Vector 461 Occ=0.000000D+00 E= 5.098059D+00 Symmetry=eu - MO Center= 2.1D-14, -7.8D-13, 9.1D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.279006 1 C px 71 1.279006 2 C px - 125 1.043990 3 Br s 350 -1.043990 6 Br s - 17 1.016673 1 C px 74 1.016673 2 C px - 15 -0.866636 1 C py 72 -0.866636 2 C py - 291 -0.800805 5 Br px 441 -0.800805 7 Br px - - Vector 462 Occ=0.000000D+00 E= 5.156450D+00 Symmetry=a2g - MO Center= 5.1D-13, 1.9D-13, 5.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.744770 4 Br d -1 305 -0.744770 5 Br d 1 - 455 -0.744770 7 Br d 1 528 0.744770 8 Br d -1 - 233 -0.722032 4 Br d -1 310 0.722032 5 Br d 1 - 460 0.722032 7 Br d 1 533 -0.722032 8 Br d -1 - 153 -0.545209 3 Br d -1 155 0.545209 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.175691D+00 Symmetry=a2g - MO Center= 5.7D-13, 2.5D-13, 3.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.726809 3 Br d 2 386 -0.726809 6 Br d 2 - 156 0.664408 3 Br d 2 381 0.664408 6 Br d 2 - 166 0.639944 3 Br d 2 391 0.639944 6 Br d 2 - 232 -0.629435 4 Br d -2 307 0.629435 5 Br d -2 - 457 0.629435 7 Br d -2 532 -0.629435 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.260725D+00 Symmetry=eu - MO Center= 2.6D-13, -1.3D-14, -2.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.624739 3 Br d -1 309 0.624362 5 Br d 0 - 383 0.624739 6 Br d -1 459 -0.624362 7 Br d 0 - 233 -0.606953 4 Br d -1 304 -0.607156 5 Br d 0 - 454 0.607156 7 Br d 0 533 0.606953 8 Br d -1 - 153 0.598583 3 Br d -1 378 -0.598583 6 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.260725D+00 Symmetry=eu - MO Center= 2.9D-13, 1.3D-13, 2.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.688390 5 Br d 1 460 0.688390 7 Br d 1 - 305 0.663450 5 Br d 1 455 -0.663450 7 Br d 1 - 159 -0.648500 3 Br d 0 384 0.648500 6 Br d 0 - 154 0.630629 3 Br d 0 379 -0.630629 6 Br d 0 - 233 -0.497913 4 Br d -1 533 0.497913 8 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.306443D+00 Symmetry=eg - MO Center= 9.1D-15, -3.3D-14, 5.7D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.086032 1 C d 1 90 2.086032 2 C d 1 - 34 0.776816 1 C d 2 91 0.776816 2 C d 2 - 14 0.672196 1 C px 71 -0.672196 2 C px - 17 0.643579 1 C px 74 -0.643579 2 C px - 156 -0.640775 3 Br d 2 302 -0.642726 5 Br d -2 - - Vector 467 Occ=0.000000D+00 E= 5.306443D+00 Symmetry=eg - MO Center= -3.9D-13, -4.4D-13, -3.2D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.086032 1 C d -1 88 2.086032 2 C d -1 - 30 0.776816 1 C d -2 87 0.776816 2 C d -2 - 15 -0.672196 1 C py 72 0.672196 2 C py - 227 -0.668964 4 Br d -2 527 -0.668964 8 Br d -2 - 18 -0.643579 1 C py 75 0.643579 2 C py - - Vector 468 Occ=0.000000D+00 E= 5.340825D+00 Symmetry=a2u - MO Center= -3.9D-13, -2.6D-13, 1.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.384645 1 C s 63 -3.384645 2 C s - 7 -2.779676 1 C s 64 2.779676 2 C s - 16 2.138357 1 C pz 73 2.138357 2 C pz - 5 -1.069264 1 C s 62 1.069264 2 C s - 125 -0.953260 3 Br s 200 -0.953260 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.395268D+00 Symmetry=eg - MO Center= 2.7D-13, 2.9D-14, 7.0D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.227191 1 C d 1 90 2.227191 2 C d 1 - 199 0.946625 4 Br s 499 0.946625 8 Br s - 124 -0.931850 3 Br s 349 -0.931850 6 Br s - 234 -0.792886 4 Br d 0 534 -0.792886 8 Br d 0 - 159 0.780511 3 Br d 0 384 0.780511 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.395268D+00 Symmetry=eg - MO Center= 3.0D-13, 3.0D-13, 6.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.227191 1 C d -1 88 2.227191 2 C d -1 - 274 1.084538 5 Br s 424 1.084538 7 Br s - 309 -0.908401 5 Br d 0 459 -0.908401 7 Br d 0 - 304 0.778904 5 Br d 0 454 0.778904 7 Br d 0 - 289 0.692184 5 Br py 439 -0.692184 7 Br py - - Vector 471 Occ=0.000000D+00 E= 5.432603D+00 Symmetry=a1u - MO Center= 3.4D-13, 2.0D-13, -1.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.722271 3 Br d 2 386 0.722271 6 Br d 2 - 156 0.678607 3 Br d 2 381 -0.678607 6 Br d 2 - 232 -0.625505 4 Br d -2 307 0.625505 5 Br d -2 - 457 -0.625505 7 Br d -2 532 0.625505 8 Br d -2 - 227 0.587691 4 Br d -2 302 -0.587691 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.442181D+00 Symmetry=eu - MO Center= -2.6D-13, -4.1D-13, 2.5D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.466951 1 C d -2 87 -1.466951 2 C d -2 - 125 1.164965 3 Br s 350 -1.164965 6 Br s - 17 1.150091 1 C px 74 1.150091 2 C px - 124 1.100811 3 Br s 349 -1.100811 6 Br s - 18 -0.777132 1 C py 75 -0.777132 2 C py - - Vector 473 Occ=0.000000D+00 E= 5.442181D+00 Symmetry=eu - MO Center= 2.1D-13, 9.3D-14, -6.4D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.466951 1 C d 2 91 -1.466951 2 C d 2 - 18 1.150091 1 C py 75 1.150091 2 C py - 275 1.121612 5 Br s 425 -1.121612 7 Br s - 274 1.059846 5 Br s 424 -1.059846 7 Br s - 200 -0.896166 4 Br s 500 0.896166 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.595370D+00 Symmetry=a2g - MO Center= 1.3D-13, 8.6D-14, 2.8D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.476357 3 Br d 2 386 0.476357 6 Br d 2 - 156 -0.442274 3 Br d 2 381 -0.442274 6 Br d 2 - 50 0.427854 1 C g -3 56 0.427854 1 C g 3 - 107 0.427854 2 C g -3 113 0.427854 2 C g 3 - 232 0.412537 4 Br d -2 307 -0.412537 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.624115D+00 Symmetry=eg - MO Center= 1.5D-13, 2.3D-14, 3.5D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.306327 1 C px 71 -1.306327 2 C px - 124 1.249116 3 Br s 349 1.249116 6 Br s - 199 -1.215647 4 Br s 499 -1.215647 8 Br s - 213 0.577190 4 Br px 513 -0.577190 8 Br px - 235 0.569889 4 Br d 1 535 0.569889 8 Br d 1 - - Vector 476 Occ=0.000000D+00 E= 5.624115D+00 Symmetry=eg - MO Center= 5.7D-14, 6.8D-14, 1.6D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.423031 5 Br s 424 1.423031 7 Br s - 15 1.306327 1 C py 72 -1.306327 2 C py - 199 -0.740500 4 Br s 499 -0.740500 8 Br s - 308 -0.694980 5 Br d -1 458 -0.694980 7 Br d -1 - 124 -0.682531 3 Br s 349 -0.682531 6 Br s - - Vector 477 Occ=0.000000D+00 E= 5.705697D+00 Symmetry=a1g - MO Center= 3.1D-14, 2.4D-14, -5.3D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.654109 1 C pz 73 -1.654109 2 C pz - 7 -1.398059 1 C s 64 -1.398059 2 C s - 13 -1.062210 1 C pz 70 1.062210 2 C pz - 6 -0.765079 1 C s 63 -0.765079 2 C s - 5 0.732643 1 C s 62 0.732643 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.796545D+00 Symmetry=eu - MO Center= -4.2D-14, 3.2D-14, -4.0D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.846003 1 C px 71 2.846003 2 C px - 124 2.379665 3 Br s 349 -2.379665 6 Br s - 15 -1.923117 1 C py 72 -1.923117 2 C py - 33 -1.614620 1 C d 1 90 1.614620 2 C d 1 - 199 -1.588633 4 Br s 499 1.588633 8 Br s - - Vector 479 Occ=0.000000D+00 E= 5.796545D+00 Symmetry=eu - MO Center= 1.5D-14, 7.1D-15, 9.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.846003 1 C py 72 2.846003 2 C py - 274 2.291098 5 Br s 424 -2.291098 7 Br s - 14 1.923117 1 C px 71 1.923117 2 C px - 199 -1.830602 4 Br s 499 1.830602 8 Br s - 31 1.614620 1 C d -1 88 -1.614620 2 C d -1 - - Vector 480 Occ=0.000000D+00 E= 5.846514D+00 Symmetry=a2u - MO Center= 4.0D-15, -2.0D-14, 1.6D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.109396 1 C s 64 -7.109396 2 C s - 16 -6.247042 1 C pz 73 -6.247042 2 C pz - 6 4.383698 1 C s 63 -4.383698 2 C s - 32 2.076210 1 C d 0 89 -2.076210 2 C d 0 - 13 -1.928271 1 C pz 70 -1.928271 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.039718D+00 Symmetry=eu - MO Center= -2.6D-13, 1.8D-13, 1.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.774762 3 Br s 349 -1.774762 6 Br s - 14 1.269062 1 C px 71 1.269062 2 C px - 199 -1.184803 4 Br s 499 1.184803 8 Br s - 30 0.927522 1 C d -2 87 -0.927522 2 C d -2 - 123 -0.873419 3 Br s 348 0.873419 6 Br s - - Vector 482 Occ=0.000000D+00 E= 6.039718D+00 Symmetry=eu - MO Center= 8.6D-15, -1.5D-14, -5.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.708706 5 Br s 424 -1.708706 7 Br s - 199 -1.365272 4 Br s 499 1.365272 8 Br s - 15 1.269062 1 C py 72 1.269062 2 C py - 34 0.927522 1 C d 2 91 -0.927522 2 C d 2 - 14 0.857543 1 C px 71 0.857543 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.056968D+00 Symmetry=a1g - MO Center= 3.0D-13, -1.7D-13, -5.0D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.201611 1 C s 63 4.201611 2 C s - 16 2.886822 1 C pz 73 -2.886822 2 C pz - 7 -2.095636 1 C s 64 -2.095636 2 C s - 32 -2.016589 1 C d 0 89 -2.016589 2 C d 0 - 13 -1.364831 1 C pz 70 1.364831 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.103826D+00 Symmetry=eg - MO Center= -4.5D-16, 3.8D-14, -1.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 -2.224650 1 C d -1 88 -2.224650 2 C d -1 - 15 2.181109 1 C py 72 -2.181109 2 C py - 18 -1.051438 1 C py 75 1.051438 2 C py - 275 -0.929380 5 Br s 425 -0.929380 7 Br s - 44 0.898349 1 C f -1 101 -0.898349 2 C f -1 - - Vector 485 Occ=0.000000D+00 E= 6.103826D+00 Symmetry=eg - MO Center= -2.3D-14, 6.6D-14, -4.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.224650 1 C d 1 90 2.224650 2 C d 1 - 14 2.181109 1 C px 71 -2.181109 2 C px - 17 -1.051438 1 C px 74 1.051438 2 C px - 200 1.021419 4 Br s 500 1.021419 8 Br s - 46 -0.898349 1 C f 1 103 0.898349 2 C f 1 - - Vector 486 Occ=0.000000D+00 E= 6.252526D+00 Symmetry=a2u - MO Center= 1.1D-13, 1.5D-14, 2.6D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.155518 1 C s 63 -6.155518 2 C s - 5 -1.963450 1 C s 62 1.963450 2 C s - 13 -1.446332 1 C pz 70 -1.446332 2 C pz - 45 -1.229904 1 C f 0 102 -1.229904 2 C f 0 - 124 -1.091042 3 Br s 199 -1.091042 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.275074D+00 Symmetry=eu - MO Center= 1.0D-14, 2.4D-14, 4.1D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.026744 1 C d -2 87 -1.026744 2 C d -2 - 28 -0.775044 1 C d 1 85 0.775044 2 C d 1 - 25 -0.725922 1 C d -2 82 0.725922 2 C d -2 - 23 0.659444 1 C d 1 80 -0.659444 2 C d 1 - 33 0.653675 1 C d 1 90 -0.653675 2 C d 1 - - Vector 488 Occ=0.000000D+00 E= 6.275074D+00 Symmetry=eu - MO Center= -1.1D-14, 2.2D-15, 1.6D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.026744 1 C d 2 91 -1.026744 2 C d 2 - 26 0.775044 1 C d -1 83 -0.775044 2 C d -1 - 29 -0.725922 1 C d 2 86 0.725922 2 C d 2 - 21 -0.659444 1 C d -1 78 0.659444 2 C d -1 - 31 -0.653675 1 C d -1 88 0.653675 2 C d -1 - - Vector 489 Occ=0.000000D+00 E= 6.348494D+00 Symmetry=a1g - MO Center= 2.8D-14, -1.3D-14, -1.7D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.845163 1 C d 0 89 1.845163 2 C d 0 - 16 -1.780760 1 C pz 73 1.780760 2 C pz - 13 1.632392 1 C pz 70 -1.632392 2 C pz - 45 -1.187018 1 C f 0 102 1.187018 2 C f 0 - 6 -1.129962 1 C s 63 -1.129962 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.443736D+00 Symmetry=a2u - MO Center= -3.1D-14, -3.0D-15, 1.9D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.868985 1 C pz 73 5.868985 2 C pz - 32 -1.889529 1 C d 0 89 1.889529 2 C d 0 - 13 -1.553333 1 C pz 70 -1.553333 2 C pz - 124 -1.120863 3 Br s 199 -1.120863 4 Br s - 274 -1.120863 5 Br s 349 1.120863 6 Br s - - Vector 491 Occ=0.000000D+00 E= 6.450779D+00 Symmetry=eg - MO Center= 5.8D-16, 4.2D-15, 1.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.959674 1 C d 1 90 1.959674 2 C d 1 - 46 -1.647948 1 C f 1 103 1.647948 2 C f 1 - 11 0.982659 1 C px 68 -0.982659 2 C px - 39 0.850571 1 C f 1 96 -0.850571 2 C f 1 - 14 0.716041 1 C px 71 -0.716041 2 C px - - Vector 492 Occ=0.000000D+00 E= 6.450779D+00 Symmetry=eg - MO Center= 4.2D-14, -1.1D-14, 2.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.959674 1 C d -1 88 1.959674 2 C d -1 - 44 -1.647948 1 C f -1 101 1.647948 2 C f -1 - 12 -0.982659 1 C py 69 0.982659 2 C py - 37 0.850571 1 C f -1 94 -0.850571 2 C f -1 - 15 -0.716041 1 C py 72 0.716041 2 C py - - Vector 493 Occ=0.000000D+00 E= 6.494536D+00 Symmetry=a1u - MO Center= -1.2D-13, 7.4D-14, -1.5D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.808036 1 C f -3 48 0.808036 1 C f 3 - 99 0.808036 2 C f -3 105 0.808036 2 C f 3 - 35 -0.623282 1 C f -3 41 -0.623282 1 C f 3 - 92 -0.623282 2 C f -3 98 -0.623282 2 C f 3 - 166 0.284817 3 Br d 2 391 -0.284817 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.558346D+00 Symmetry=eg - MO Center= 1.2D-13, -7.0D-14, 1.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.124043 1 C py 72 -2.124043 2 C py - 34 1.741978 1 C d 2 91 1.741978 2 C d 2 - 274 1.283777 5 Br s 424 1.283777 7 Br s - 14 1.183020 1 C px 71 -1.183020 2 C px - 199 -0.921486 4 Br s 499 -0.921486 8 Br s - - Vector 495 Occ=0.000000D+00 E= 6.558346D+00 Symmetry=eg - MO Center= 5.8D-14, -6.8D-14, -1.2D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.124043 1 C px 71 -2.124043 2 C px - 30 1.741978 1 C d -2 87 1.741978 2 C d -2 - 124 1.273209 3 Br s 349 1.273209 6 Br s - 15 -1.183020 1 C py 72 1.183020 2 C py - 199 -0.950358 4 Br s 499 -0.950358 8 Br s - - Vector 496 Occ=0.000000D+00 E= 6.623178D+00 Symmetry=a1g - MO Center= 5.7D-15, -6.8D-15, -3.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -2.232629 1 C s 64 -2.232629 2 C s - 6 2.206515 1 C s 63 2.206515 2 C s - 124 1.013616 3 Br s 199 1.013616 4 Br s - 274 1.013616 5 Br s 349 1.013616 6 Br s - 424 1.013616 7 Br s 499 1.013616 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.703845D+00 Symmetry=a2u - MO Center= -3.5D-14, 2.7D-14, -1.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.203274 1 C pz 73 7.203274 2 C pz - 7 -6.534049 1 C s 64 6.534049 2 C s - 32 -2.708653 1 C d 0 89 2.708653 2 C d 0 - 6 -1.886152 1 C s 63 1.886152 2 C s - 124 -1.103858 3 Br s 199 -1.103858 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.715299D+00 Symmetry=eu - MO Center= -6.4D-14, -7.9D-14, -4.0D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.554830 1 C px 71 3.554830 2 C px - 199 -2.851390 4 Br s 499 2.851390 8 Br s - 34 2.470523 1 C d 2 91 -2.470523 2 C d 2 - 216 2.036681 4 Br px 516 2.036681 8 Br px - 33 -1.673911 1 C d 1 90 1.673911 2 C d 1 - - Vector 499 Occ=0.000000D+00 E= 6.715299D+00 Symmetry=eu - MO Center= -2.5D-16, 3.3D-15, 1.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.554830 1 C py 72 3.554830 2 C py - 124 -2.601106 3 Br s 349 2.601106 6 Br s - 30 -2.470523 1 C d -2 87 2.470523 2 C d -2 - 274 2.337646 5 Br s 424 -2.337646 7 Br s - 292 1.697465 5 Br py 442 1.697465 7 Br py - - Vector 500 Occ=0.000000D+00 E= 6.815930D+00 Symmetry=a2g - MO Center= 9.9D-15, 7.0D-15, 1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.024378 1 C f -3 48 1.024378 1 C f 3 - 99 -1.024378 2 C f -3 105 -1.024378 2 C f 3 - 35 -0.685732 1 C f -3 41 -0.685732 1 C f 3 - 92 0.685732 2 C f -3 98 0.685732 2 C f 3 - 217 -0.352146 4 Br py 291 -0.352146 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.977481D+00 Symmetry=eu - MO Center= -6.6D-14, -9.3D-14, -6.3D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.754095 1 C d -2 82 -0.754095 2 C d -2 - 28 -0.740281 1 C d 1 85 0.740281 2 C d 1 - 46 -0.662351 1 C f 1 103 -0.662351 2 C f 1 - 30 -0.629097 1 C d -2 87 0.629097 2 C d -2 - 39 0.622751 1 C f 1 96 0.622751 2 C f 1 - - Vector 502 Occ=0.000000D+00 E= 6.977481D+00 Symmetry=eu - MO Center= -4.7D-14, -2.8D-14, 3.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.754095 1 C d 2 86 -0.754095 2 C d 2 - 26 0.740281 1 C d -1 83 -0.740281 2 C d -1 - 44 0.662351 1 C f -1 101 0.662351 2 C f -1 - 34 -0.629097 1 C d 2 91 0.629097 2 C d 2 - 37 -0.622751 1 C f -1 94 -0.622751 2 C f -1 - - Vector 503 Occ=0.000000D+00 E= 7.008799D+00 Symmetry=eu - MO Center= -2.1D-13, -1.8D-13, -7.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.382931 3 Br s 350 -1.382931 6 Br s - 200 -1.343688 4 Br s 500 1.343688 8 Br s - 14 1.234840 1 C px 71 1.234840 2 C px - 143 -0.935193 3 Br pz 368 -0.935193 6 Br pz - 218 0.908656 4 Br pz 518 0.908656 8 Br pz - - Vector 504 Occ=0.000000D+00 E= 7.008799D+00 Symmetry=eu - MO Center= -1.6D-13, -5.3D-14, 3.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.574214 5 Br s 425 -1.574214 7 Br s - 15 1.234840 1 C py 72 1.234840 2 C py - 293 -1.064547 5 Br pz 443 -1.064547 7 Br pz - 292 0.943048 5 Br py 442 0.943048 7 Br py - 200 -0.821092 4 Br s 500 0.821092 8 Br s - - Vector 505 Occ=0.000000D+00 E= 7.058546D+00 Symmetry=eg - MO Center= 4.0D-13, 3.1D-13, 2.0D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.061019 1 C px 71 -3.061019 2 C px - 199 -2.350794 4 Br s 499 -2.350794 8 Br s - 216 1.762818 4 Br px 516 -1.762818 8 Br px - 33 -1.472795 1 C d 1 90 -1.472795 2 C d 1 - 200 -1.456675 4 Br s 500 -1.456675 8 Br s - - Vector 506 Occ=0.000000D+00 E= 7.058546D+00 Symmetry=eg - MO Center= 1.8D-13, 2.2D-13, -9.3D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.061019 1 C py 72 -3.061019 2 C py - 274 2.179326 5 Br s 424 2.179326 7 Br s - 124 -1.892369 3 Br s 349 -1.892369 6 Br s - 292 1.613451 5 Br py 442 -1.613451 7 Br py - 31 1.472795 1 C d -1 88 1.472795 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.240282D+00 Symmetry=a1g - MO Center= 1.1D-13, -3.8D-15, -2.8D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.984155 1 C s 63 6.984155 2 C s - 16 4.724245 1 C pz 73 -4.724245 2 C pz - 32 -2.578308 1 C d 0 89 -2.578308 2 C d 0 - 13 -2.083382 1 C pz 70 2.083382 2 C pz - 5 -1.518416 1 C s 62 -1.518416 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.665124D+00 Symmetry=eg - MO Center= 3.6D-15, -8.2D-16, 4.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.958014 1 C d 1 85 1.958014 2 C d 1 - 46 -1.547511 1 C f 1 103 1.547511 2 C f 1 - 23 -0.983247 1 C d 1 80 -0.983247 2 C d 1 - 33 0.956178 1 C d 1 90 0.956178 2 C d 1 - 200 0.866245 4 Br s 500 0.866245 8 Br s - - Vector 509 Occ=0.000000D+00 E= 7.665124D+00 Symmetry=eg - MO Center= 6.1D-15, 7.7D-14, -5.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.958014 1 C d -1 83 1.958014 2 C d -1 - 44 -1.547511 1 C f -1 101 1.547511 2 C f -1 - 21 -0.983247 1 C d -1 78 -0.983247 2 C d -1 - 31 0.956178 1 C d -1 88 0.956178 2 C d -1 - 52 0.796883 1 C g -1 109 0.796883 2 C g -1 - - Vector 510 Occ=0.000000D+00 E= 8.236284D+00 Symmetry=a1g - MO Center= -6.4D-14, -1.6D-14, 1.4D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.102842 1 C s 64 5.102842 2 C s - 122 -3.546679 3 Br s 197 -3.546679 4 Br s - 272 -3.546679 5 Br s 347 -3.546679 6 Br s - 422 -3.546679 7 Br s 497 -3.546679 8 Br s - 123 3.417611 3 Br s 198 3.417611 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.287127D+00 Symmetry=a2u - MO Center= -4.0D-12, 4.2D-12, -1.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.794179 1 C pz 73 10.794179 2 C pz - 6 -9.674997 1 C s 63 9.674997 2 C s - 7 -5.052030 1 C s 64 5.052030 2 C s - 5 3.759596 1 C s 62 -3.759596 2 C s - 32 -3.316004 1 C d 0 89 3.316004 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.448120D+00 Symmetry=eg - MO Center= 4.2D-12, -1.9D-13, -8.9D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.876130 1 C px 71 -7.876130 2 C px - 198 6.191997 4 Br s 498 6.191997 8 Br s - 199 -5.447465 4 Br s 499 -5.447465 8 Br s - 197 -5.222747 4 Br s 497 -5.222747 8 Br s - 216 4.808532 4 Br px 516 -4.808532 8 Br px - - Vector 513 Occ=0.000000D+00 E= 8.448120D+00 Symmetry=eg - MO Center= -2.0D-13, -4.1D-12, 9.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.876130 1 C py 72 -7.876130 2 C py - 273 -6.298967 5 Br s 423 -6.298967 7 Br s - 274 5.541572 5 Br s 424 5.541572 7 Br s - 272 5.312972 5 Br s 422 5.312972 7 Br s - 292 4.898461 5 Br py 442 -4.898461 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.538523D+00 Symmetry=a2u - MO Center= -4.5D-14, 4.7D-14, -5.8D-13, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 19.399136 1 C s 63 -19.399136 2 C s - 7 9.087896 1 C s 64 -9.087896 2 C s - 5 -8.729998 1 C s 62 8.729998 2 C s - 13 -5.439807 1 C pz 70 -5.439807 2 C pz - 123 3.248284 3 Br s 198 3.248284 4 Br s - - Vector 515 Occ=0.000000D+00 E= 8.603984D+00 Symmetry=eu - MO Center= -8.5D-15, -3.7D-14, -7.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.821109 1 C py 72 7.821109 2 C py - 273 -6.583537 5 Br s 423 6.583537 7 Br s - 292 6.054304 5 Br py 442 6.054304 7 Br py - 274 5.907321 5 Br s 424 -5.907321 7 Br s - 14 5.284969 1 C px 71 5.284969 2 C px - - Vector 516 Occ=0.000000D+00 E= 8.603984D+00 Symmetry=eu - MO Center= 7.4D-14, -6.8D-14, -2.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.821109 1 C px 71 7.821109 2 C px - 123 -6.838051 3 Br s 348 6.838051 6 Br s - 124 6.135693 3 Br s 349 -6.135693 6 Br s - 122 5.471059 3 Br s 347 -5.471059 6 Br s - 15 -5.284969 1 C py 72 -5.284969 2 C py - - Vector 517 Occ=0.000000D+00 E= 8.993287D+00 Symmetry=a2u - MO Center= 3.1D-15, 3.3D-15, 2.2D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 4.549245 1 C s 6 -4.533607 1 C s - 62 -4.549245 2 C s 63 4.533607 2 C s - 4 -3.071343 1 C s 61 3.071343 2 C s - 16 -2.332544 1 C pz 73 -2.332544 2 C pz - 13 -2.314110 1 C pz 70 -2.314110 2 C pz - - Vector 518 Occ=0.000000D+00 E= 9.196394D+00 Symmetry=a1g - MO Center= 2.0D-14, -1.7D-14, 1.3D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.596482 1 C s 63 -8.596482 2 C s - 5 8.012861 1 C s 62 8.012861 2 C s - 7 -5.061973 1 C s 64 -5.061973 2 C s - 4 -4.026529 1 C s 61 -4.026529 2 C s - 216 -2.460297 4 Br px 292 2.460297 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359237D+01 Symmetry=eg - MO Center= -1.4D-12, 1.3D-12, 1.8D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.328779 5 Br px 432 -2.328779 7 Br px - 285 -2.129700 5 Br px 435 2.129700 7 Br px - 208 -1.593672 4 Br py 508 1.593672 8 Br py - 211 1.457519 4 Br py 511 -1.457519 8 Br py - 134 -1.259408 3 Br pz 359 1.259408 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359237D+01 Symmetry=eg - MO Center= 2.1D-17, -3.4D-15, -3.4D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 1.726461 3 Br px 208 1.719964 4 Br py - 357 -1.726461 6 Br px 508 -1.719964 8 Br py - 135 -1.578979 3 Br px 211 -1.572831 4 Br py - 360 1.578979 6 Br px 511 1.572831 8 Br py - 133 1.489966 3 Br py 358 -1.489966 6 Br py - - Vector 521 Occ=0.000000D+00 E= 1.360552D+01 Symmetry=a1g - MO Center= -2.9D-12, 2.9D-12, 3.8D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.837358 3 Br pz 209 1.837358 4 Br pz - 284 1.837358 5 Br pz 359 -1.837358 6 Br pz - 434 -1.837358 7 Br pz 509 -1.837358 8 Br pz - 137 -1.692828 3 Br pz 212 -1.692828 4 Br pz - 287 -1.692828 5 Br pz 362 1.692828 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365553D+01 Symmetry=eu - MO Center= 2.6D-12, -1.7D-12, -1.2D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.960319 3 Br pz 359 1.960319 6 Br pz - 137 -1.813600 3 Br pz 362 -1.813600 6 Br pz - 282 -1.665146 5 Br px 432 -1.665146 7 Br px - 285 1.537254 5 Br px 435 1.537254 7 Br px - 208 1.435663 4 Br py 508 1.435663 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365553D+01 Symmetry=eu - MO Center= -1.6D-13, -4.5D-13, -3.7D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.887354 5 Br pz 434 1.887354 7 Br pz - 287 -1.746096 5 Br pz 437 -1.746096 7 Br pz - 209 -1.508018 4 Br pz 509 -1.508018 8 Br pz - 212 1.395151 4 Br pz 512 1.395151 8 Br pz - 132 -1.338301 3 Br px 357 -1.338301 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366411D+01 Symmetry=a1u - MO Center= -8.0D-13, -1.8D-12, -9.4D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939669 4 Br py 282 1.939669 5 Br px - 432 1.939669 7 Br px 508 1.939669 8 Br py - 211 -1.797859 4 Br py 285 -1.797859 5 Br px - 435 -1.797859 7 Br px 511 -1.797859 8 Br py - 132 -1.419936 3 Br px 133 -1.419936 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368198D+01 Symmetry=eu - MO Center= 6.2D-13, -2.4D-13, -9.7D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.007037 5 Br px 432 2.007037 7 Br px - 285 -1.875933 5 Br px 435 -1.875933 7 Br px - 134 1.640543 3 Br pz 359 1.640543 6 Br pz - 208 -1.549064 4 Br py 508 -1.549064 8 Br py - 137 -1.530566 3 Br pz 362 -1.530566 6 Br pz - - Vector 526 Occ=0.000000D+00 E= 1.368198D+01 Symmetry=eu - MO Center= 1.6D-12, 2.3D-13, -1.8D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.632158 3 Br py 358 1.632158 6 Br py - 284 1.579480 5 Br pz 434 1.579480 7 Br pz - 136 -1.525545 3 Br py 208 1.527413 4 Br py - 361 -1.525545 6 Br py 508 1.527413 8 Br py - 132 1.488589 3 Br px 357 1.488589 6 Br px - - Vector 527 Occ=0.000000D+00 E= 1.374266D+01 Symmetry=a2u - MO Center= 4.4D-13, -2.0D-13, -4.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.544683 1 C s 64 -3.544683 2 C s - 134 1.797659 3 Br pz 209 1.797659 4 Br pz - 284 1.797659 5 Br pz 359 1.797659 6 Br pz - 434 1.797659 7 Br pz 509 1.797659 8 Br pz - 137 -1.688000 3 Br pz 212 -1.688000 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374388D+01 Symmetry=a2g - MO Center= 1.4D-14, -6.2D-14, -3.7D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.959773 4 Br py 282 1.959773 5 Br px - 432 -1.959773 7 Br px 508 -1.959773 8 Br py - 211 -1.843920 4 Br py 285 -1.843920 5 Br px - 435 1.843920 7 Br px 511 1.843920 8 Br py - 132 -1.434653 3 Br px 133 -1.434653 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374573D+01 Symmetry=eg - MO Center= 1.9D-14, -1.4D-14, -2.6D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 1.989885 4 Br pz 509 -1.989885 8 Br pz - 284 -1.881570 5 Br pz 434 1.881570 7 Br pz - 212 -1.868394 4 Br pz 512 1.868394 8 Br pz - 287 1.766692 5 Br pz 437 -1.766692 7 Br pz - 215 1.103317 4 Br pz 515 -1.103317 8 Br pz - - Vector 530 Occ=0.000000D+00 E= 1.374573D+01 Symmetry=eg - MO Center= 1.6D-14, -2.0D-14, -3.2D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.235186 3 Br pz 359 -2.235186 6 Br pz - 137 -2.098718 3 Br pz 362 2.098718 6 Br pz - 140 1.239327 3 Br pz 365 -1.239327 6 Br pz - 284 -1.211397 5 Br pz 434 1.211397 7 Br pz - 287 1.137435 5 Br pz 437 -1.137435 7 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.413095D+01 Symmetry=a2u - MO Center= -1.2D-11, -2.3D-12, 3.4D-10, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.962264 1 C s 64 1.962264 2 C s - 6 1.895624 1 C s 63 -1.895624 2 C s - 210 -1.872594 4 Br px 286 1.872594 5 Br py - 436 1.872594 7 Br py 510 -1.872594 8 Br px - 207 1.834016 4 Br px 283 -1.834016 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413256D+01 Symmetry=a1g - MO Center= -5.6D-14, 9.0D-14, -3.4D-10, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.619482 1 C s 64 2.619482 2 C s - 6 -2.306099 1 C s 63 -2.306099 2 C s - 210 1.975272 4 Br px 286 -1.975272 5 Br py - 436 1.975272 7 Br py 510 -1.975272 8 Br px - 207 -1.911085 4 Br px 283 1.911085 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420050D+01 Symmetry=eu - MO Center= -1.2D-11, 2.2D-11, 4.0D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.891727 3 Br s 350 -2.891727 6 Br s - 135 2.057199 3 Br px 360 2.057199 6 Br px - 136 -1.991029 3 Br py 361 -1.991029 6 Br py - 132 -1.975574 3 Br px 357 -1.975574 6 Br px - 200 -1.930469 4 Br s 500 1.930469 8 Br s - - Vector 534 Occ=0.000000D+00 E= 1.420050D+01 Symmetry=eu - MO Center= -1.2D-14, -2.7D-14, -8.2D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.784096 5 Br s 425 -2.784096 7 Br s - 286 2.641275 5 Br py 436 2.641275 7 Br py - 283 -2.534262 5 Br py 433 -2.534262 7 Br py - 200 -2.224521 4 Br s 500 2.224521 8 Br s - 210 2.085249 4 Br px 510 2.085249 8 Br px - - Vector 535 Occ=0.000000D+00 E= 1.423166D+01 Symmetry=eg - MO Center= 1.9D-11, -9.1D-12, -2.4D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.466996 5 Br s 286 -2.464623 5 Br py - 425 -2.466996 7 Br s 436 2.464623 7 Br py - 125 2.405500 3 Br s 350 2.405500 6 Br s - 283 2.362833 5 Br py 433 -2.362833 7 Br py - 289 1.910598 5 Br py 439 -1.910598 7 Br py - - Vector 536 Occ=0.000000D+00 E= 1.423166D+01 Symmetry=eg - MO Center= 5.5D-12, -1.1D-11, -1.6D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.828483 4 Br px 510 2.828483 8 Br px - 200 2.813137 4 Br s 500 2.813137 8 Br s - 207 2.711621 4 Br px 507 -2.711621 8 Br px - 213 2.195742 4 Br px 513 -2.195742 8 Br px - 216 -2.105355 4 Br px 516 2.105355 8 Br px - - Vector 537 Occ=0.000000D+00 E= 2.805546D+01 Symmetry=a1g - MO Center= -2.3D-14, 4.8D-14, 3.2D-12, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.505700 1 C s 63 4.505700 2 C s - 5 -3.995061 1 C s 62 -3.995061 2 C s - 4 3.753913 1 C s 61 3.753913 2 C s - 3 -3.638932 1 C s 60 -3.638932 2 C s - 2 1.470774 1 C s 59 1.470774 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.816442D+01 Symmetry=a2u - MO Center= 1.8D-14, -1.3D-14, -3.2D-12, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.062499 1 C s 63 -7.062499 2 C s - 5 -4.374792 1 C s 62 4.374792 2 C s - 4 3.789575 1 C s 61 -3.789575 2 C s - 3 -3.700372 1 C s 60 3.700372 2 C s - 7 3.650665 1 C s 64 -3.650665 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.922979D+01 Symmetry=a1g - MO Center= -1.7D-11, 1.9D-11, 1.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.010121 3 Br s 196 -5.010121 4 Br s - 271 -5.010121 5 Br s 346 -5.010121 6 Br s - 421 -5.010121 7 Br s 496 -5.010121 8 Br s - 120 4.941854 3 Br s 195 4.941854 4 Br s - 270 4.941854 5 Br s 345 4.941854 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.933667D+01 Symmetry=a2u - MO Center= -5.8D-13, 8.3D-13, -1.5D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.148458 3 Br s 196 -5.148458 4 Br s - 271 -5.148458 5 Br s 346 5.148458 6 Br s - 421 5.148458 7 Br s 496 5.148458 8 Br s - 120 5.050369 3 Br s 195 5.050369 4 Br s - 270 5.050369 5 Br s 345 -5.050369 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939498D+01 Symmetry=eg - MO Center= 7.0D-13, -6.9D-13, -1.5D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.323444 3 Br s 346 -7.323444 6 Br s - 120 7.167781 3 Br s 345 7.167781 6 Br s - 122 4.524813 3 Br s 347 4.524813 6 Br s - 196 3.742238 4 Br s 496 3.742238 8 Br s - 195 -3.662695 4 Br s 495 -3.662695 8 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939498D+01 Symmetry=eg - MO Center= -1.2D-13, -1.4D-13, 2.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 6.388774 5 Br s 421 6.388774 7 Br s - 196 -6.295802 4 Br s 496 -6.295802 8 Br s - 270 -6.252979 5 Br s 420 -6.252979 7 Br s - 195 6.161983 4 Br s 495 6.161983 8 Br s - 272 -3.947325 5 Br s 422 -3.947325 7 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951108D+01 Symmetry=eu - MO Center= 2.0D-11, -1.4D-11, 5.3D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.269576 3 Br s 346 7.269576 6 Br s - 120 7.072833 3 Br s 345 -7.072833 6 Br s - 196 4.853015 4 Br s 496 -4.853015 8 Br s - 195 -4.721674 4 Br s 495 4.721674 8 Br s - 122 4.554964 3 Br s 347 -4.554964 6 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951108D+01 Symmetry=eu - MO Center= -3.5D-12, -5.2D-12, 1.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.998982 5 Br s 421 6.998982 7 Br s - 270 6.809562 5 Br s 420 -6.809562 7 Br s - 196 5.592294 4 Br s 496 -5.592294 8 Br s - 195 -5.440945 4 Br s 495 5.440945 8 Br s - 272 4.385415 5 Br s 422 -4.385415 7 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486615D+01 Symmetry=a1g - MO Center= -1.9D-14, 1.6D-14, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836204 3 Br s 194 5.836204 4 Br s - 269 5.836204 5 Br s 344 5.836204 6 Br s - 419 5.836204 7 Br s 494 5.836204 8 Br s - 120 -5.424464 3 Br s 195 -5.424464 4 Br s - 270 -5.424464 5 Br s 345 -5.424464 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.500874D+01 Symmetry=a2u - MO Center= -2.3D-12, 4.4D-13, -2.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854562 3 Br s 194 5.854562 4 Br s - 269 5.854562 5 Br s 344 -5.854562 6 Br s - 419 -5.854562 7 Br s 494 -5.854562 8 Br s - 120 -5.461444 3 Br s 195 -5.461444 4 Br s - 270 -5.461444 5 Br s 345 5.461444 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506281D+01 Symmetry=eg - MO Center= 5.5D-13, -1.2D-12, 6.6D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.824717 3 Br s 344 7.824717 6 Br s - 120 -7.308530 3 Br s 345 -7.308530 6 Br s - 269 -6.280434 5 Br s 419 -6.280434 7 Br s - 270 5.866122 5 Br s 420 5.866122 7 Br s - 121 4.779450 3 Br s 346 4.779450 6 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506281D+01 Symmetry=eg - MO Center= 9.5D-13, 9.4D-13, -1.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.143613 4 Br s 494 8.143613 8 Br s - 195 -7.606389 4 Br s 495 -7.606389 8 Br s - 269 -5.409195 5 Br s 419 -5.409195 7 Br s - 270 5.052357 5 Br s 420 5.052357 7 Br s - 196 4.974236 4 Br s 496 4.974236 8 Br s - - Vector 549 Occ=0.000000D+00 E= 9.516881D+01 Symmetry=eu - MO Center= 4.5D-13, 2.2D-13, 7.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 7.862056 4 Br s 494 -7.862056 8 Br s - 195 -7.362895 4 Br s 495 7.362895 8 Br s - 119 -6.255551 3 Br s 344 6.255551 6 Br s - 120 5.858386 3 Br s 345 -5.858386 6 Br s - 196 4.844331 4 Br s 496 -4.844331 8 Br s - - Vector 550 Occ=0.000000D+00 E= 9.516881D+01 Symmetry=eu - MO Center= 1.5D-13, -3.1D-13, 2.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.150804 5 Br s 419 -8.150804 7 Br s - 270 -7.633310 5 Br s 420 7.633310 7 Br s - 119 -5.466677 3 Br s 344 5.466677 6 Br s - 120 5.119598 3 Br s 345 -5.119598 6 Br s - 271 5.022248 5 Br s 421 -5.022248 7 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472277D+02 Symmetry=a1g - MO Center= 3.0D-16, -7.8D-16, 5.3D-15, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168103 1 C s 59 6.168103 2 C s - 1 -5.446222 1 C s 58 -5.446222 2 C s - 6 2.035070 1 C s 63 2.035070 2 C s - 5 -1.759215 1 C s 62 -1.759215 2 C s - 3 -1.736903 1 C s 60 -1.736903 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472714D+02 Symmetry=a2u - MO Center= 2.8D-16, 2.5D-16, -1.1D-14, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169521 1 C s 59 -6.169521 2 C s - 1 -5.446824 1 C s 58 5.446824 2 C s - 6 3.121817 1 C s 63 -3.121817 2 C s - 5 -1.898612 1 C s 62 1.898612 2 C s - 3 -1.735510 1 C s 60 1.735510 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217820D+02 Symmetry=a1g - MO Center= -4.7D-11, 4.6D-11, -3.7D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472291 3 Br s 194 -4.472291 4 Br s - 269 -4.472291 5 Br s 344 -4.472291 6 Br s - 419 -4.472291 7 Br s 494 -4.472291 8 Br s - 118 4.314823 3 Br s 193 4.314823 4 Br s - 268 4.314823 5 Br s 343 4.314823 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219182D+02 Symmetry=a2u - MO Center= -9.7D-11, 1.7D-10, 3.7D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486513 3 Br s 194 -4.486513 4 Br s - 269 -4.486513 5 Br s 344 4.486513 6 Br s - 419 4.486513 7 Br s 494 4.486513 8 Br s - 118 4.321238 3 Br s 193 4.321238 4 Br s - 268 4.321238 5 Br s 343 -4.321238 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219673D+02 Symmetry=eg - MO Center= 1.3D-10, -1.2D-10, 3.4D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.344748 3 Br s 344 -6.344748 6 Br s - 118 6.107444 3 Br s 343 6.107444 6 Br s - 120 4.493237 3 Br s 345 4.493237 6 Br s - 117 -3.905972 3 Br s 342 -3.905972 6 Br s - 194 3.433816 4 Br s 494 3.433816 8 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219673D+02 Symmetry=eg - MO Center= -3.8D-11, -4.1D-11, -9.7D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 5.645656 5 Br s 419 5.645656 7 Br s - 268 -5.434499 5 Br s 418 -5.434499 7 Br s - 194 -5.343769 4 Br s 494 -5.343769 8 Br s - 193 5.143903 4 Br s 493 5.143903 8 Br s - 270 -3.998153 5 Br s 420 -3.998153 7 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220670D+02 Symmetry=eu - MO Center= 1.4D-11, -5.5D-11, -2.5D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 5.572738 5 Br s 419 -5.572738 7 Br s - 119 -5.452546 3 Br s 344 5.452546 6 Br s - 268 -5.357742 5 Br s 418 5.357742 7 Br s - 118 5.242187 3 Br s 343 -5.242187 6 Br s - 270 -3.957119 5 Br s 420 3.957119 7 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220670D+02 Symmetry=eu - MO Center= 3.4D-11, 8.8D-12, 8.9D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.365450 4 Br s 494 6.365450 8 Br s - 193 6.119872 4 Br s 493 -6.119872 8 Br s - 195 4.520013 4 Br s 495 -4.520013 8 Br s - 192 -3.911234 4 Br s 492 3.911234 8 Br s - 119 3.286814 3 Br s 344 -3.286814 6 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819223D+03 Symmetry=a1g - MO Center= 1.7D-11, 6.7D-11, 1.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775792 3 Br s 191 3.775792 4 Br s - 266 3.775792 5 Br s 341 3.775792 6 Br s - 416 3.775792 7 Br s 491 3.775792 8 Br s - 117 -2.899799 3 Br s 192 -2.899799 4 Br s - 267 -2.899799 5 Br s 342 -2.899799 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819476D+03 Symmetry=a2u - MO Center= 5.6D-11, 4.5D-10, -1.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776420 3 Br s 191 3.776420 4 Br s - 266 3.776420 5 Br s 341 -3.776420 6 Br s - 416 -3.776420 7 Br s 491 -3.776420 8 Br s - 117 -2.901327 3 Br s 192 -2.901327 4 Br s - 267 -2.901327 5 Br s 342 2.901327 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819565D+03 Symmetry=eg - MO Center= -4.3D-10, 6.1D-11, -3.6D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.340933 4 Br s 491 5.340933 8 Br s - 192 -4.103817 4 Br s 492 -4.103817 8 Br s - 193 3.885381 4 Br s 493 3.885381 8 Br s - 194 -3.543814 4 Br s 494 -3.543814 8 Br s - 190 -3.201953 4 Br s 490 -3.201953 8 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819565D+03 Symmetry=eg - MO Center= 1.1D-10, -4.1D-10, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 4.614834 3 Br s 266 -4.635933 5 Br s - 341 4.614834 6 Br s 416 -4.635933 7 Br s - 117 -3.545904 3 Br s 267 3.562116 5 Br s - 342 -3.545904 6 Br s 417 3.562116 7 Br s - 118 3.357164 3 Br s 268 -3.372513 5 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819749D+03 Symmetry=eu - MO Center= 6.9D-11, -2.3D-10, 1.3D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 -4.747595 5 Br s 416 4.747595 7 Br s - 116 4.493916 3 Br s 341 -4.493916 6 Br s - 267 3.648864 5 Br s 417 -3.648864 7 Br s - 117 -3.453894 3 Br s 268 -3.457066 5 Br s - 342 3.453894 6 Br s 418 3.457066 7 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819749D+03 Symmetry=eu - MO Center= 1.8D-10, 6.1D-11, 3.5D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.335589 4 Br s 491 -5.335589 8 Br s - 192 -4.100780 4 Br s 492 4.100780 8 Br s - 193 3.885227 4 Br s 493 -3.885227 8 Br s - 194 -3.548042 4 Br s 494 3.548042 8 Br s - 190 -3.198570 4 Br s 490 3.198570 8 Br s - - - center of mass - -------------- - x = 0.00000000 y = -0.00000000 z = -0.00000000 - - moments of inertia (a.u.) - ------------------ - 6473.407346737475 0.000000000000 0.000000000000 - 0.000000000000 6473.407346737475 -0.000000000000 - 0.000000000000 -0.000000000000 5668.503503158041 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - 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 -86.599880 -663.940304 -663.940304 1241.280728 - 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 -86.599880 -663.940304 -663.940304 1241.280728 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -89.196834 -843.083670 -843.083670 1596.970506 - + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -86.500865 -661.457448 -661.457448 1236.414031 + 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 -86.500865 -661.457448 -661.457448 1236.414031 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -88.991349 -849.002137 -849.002137 1609.012924 + Line search: - step= 1.00 grad=-4.0D-04 hess= 1.4D-04 energy= -15528.350507 mode=downhill - new step= 1.44 predicted energy= -15528.350533 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 + step= 1.00 grad=-1.7D-04 hess= 1.1D-04 energy= -15528.031214 mode=downhill + new step= 0.80 predicted energy= -15528.031218 + 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 -0.00000000 0.00000000 0.77559428 - 2 C 6.0000 0.00000000 -0.00000000 -0.77559428 - 3 Br 35.0000 -1.28595923 1.28595923 1.44474244 - 4 Br 35.0000 1.75665298 0.47069375 1.44474244 - 5 Br 35.0000 -0.47069375 -1.75665298 1.44474244 - 6 Br 35.0000 1.28595923 -1.28595923 -1.44474244 - 7 Br 35.0000 0.47069375 1.75665298 -1.44474244 - 8 Br 35.0000 -1.75665298 -0.47069375 -1.44474244 - + 1 C 6.0000 0.00000000 -0.00000000 0.77393391 + 2 C 6.0000 -0.00000000 0.00000000 -0.77393391 + 3 Br 35.0000 -1.28477459 1.28477459 1.45084551 + 4 Br 35.0000 1.75503473 0.47026014 1.45084551 + 5 Br 35.0000 -0.47026014 -1.75503473 1.45084551 + 6 Br 35.0000 1.28477459 -1.28477459 -1.45084551 + 7 Br 35.0000 0.47026014 1.75503473 -1.45084551 + 8 Br 35.0000 -1.75503473 -0.47026014 -1.45084551 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3381.3025642415 + + Effective nuclear repulsion energy (a.u.) 3378.4833699310 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 0.00000000 0.77559428 - 2 C 6.0000 0.00000000 -0.00000000 -0.77559428 - 3 Br 35.0000 -1.28595923 1.28595923 1.44474244 - 4 Br 35.0000 1.75665298 0.47069375 1.44474244 - 5 Br 35.0000 -0.47069375 -1.75665298 1.44474244 - 6 Br 35.0000 1.28595923 -1.28595923 -1.44474244 - 7 Br 35.0000 0.47069375 1.75665298 -1.44474244 - 8 Br 35.0000 -1.75665298 -0.47069375 -1.44474244 - + 1 C 6.0000 0.00000000 -0.00000000 0.77393391 + 2 C 6.0000 -0.00000000 0.00000000 -0.77393391 + 3 Br 35.0000 -1.28477459 1.28477459 1.45084551 + 4 Br 35.0000 1.75503473 0.47026014 1.45084551 + 5 Br 35.0000 -0.47026014 -1.75503473 1.45084551 + 6 Br 35.0000 1.28477459 -1.28477459 -1.45084551 + 7 Br 35.0000 0.47026014 1.75503473 -1.45084551 + 8 Br 35.0000 -1.75503473 -0.47026014 -1.45084551 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3381.3025642415 + + Effective nuclear repulsion energy (a.u.) 3378.4833699310 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55119 - 2 Stretch 1 3 1.93782 - 3 Stretch 1 4 1.93782 - 4 Stretch 1 5 1.93782 - 5 Stretch 2 6 1.93782 - 6 Stretch 2 7 1.93782 - 7 Stretch 2 8 1.93782 - 8 Bend 1 2 6 110.20072 - 9 Bend 1 2 7 110.20072 - 10 Bend 1 2 8 110.20072 - 11 Bend 2 1 3 110.20072 - 12 Bend 2 1 4 110.20072 - 13 Bend 2 1 5 110.20072 - 14 Bend 3 1 4 108.73197 - 15 Bend 3 1 5 108.73197 - 16 Bend 4 1 5 108.73197 - 17 Bend 6 2 7 108.73197 - 18 Bend 6 2 8 108.73197 - 19 Bend 7 2 8 108.73197 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.54787 + 2 Stretch 1 3 1.93894 + 3 Stretch 1 4 1.93894 + 4 Stretch 1 5 1.93894 + 5 Stretch 2 6 1.93894 + 6 Stretch 2 7 1.93894 + 7 Stretch 2 8 1.93894 + 8 Bend 1 2 6 110.43311 + 9 Bend 1 2 7 110.43311 + 10 Bend 1 2 8 110.43311 + 11 Bend 2 1 3 110.43311 + 12 Bend 2 1 4 110.43311 + 13 Bend 2 1 5 110.43311 + 14 Bend 3 1 4 108.49244 + 15 Bend 3 1 5 108.49244 + 16 Bend 4 1 5 108.49244 + 17 Bend 6 2 7 108.49244 + 18 Bend 6 2 8 108.49244 + 19 Bend 7 2 8 108.49244 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -38146,11 +25043,11 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -38164,19 +25061,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -38184,12 +25081,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38204,89 +25101,89 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 -0.00000000 0.00000000 0.77559428 - 2 C 6.0000 0.00000000 -0.00000000 -0.77559428 - 3 Br 35.0000 -1.28595923 1.28595923 1.44474244 - 4 Br 35.0000 1.75665298 0.47069375 1.44474244 - 5 Br 35.0000 -0.47069375 -1.75665298 1.44474244 - 6 Br 35.0000 1.28595923 -1.28595923 -1.44474244 - 7 Br 35.0000 0.47069375 1.75665298 -1.44474244 - 8 Br 35.0000 -1.75665298 -0.47069375 -1.44474244 - + 1 C 6.0000 0.00000000 -0.00000000 0.77393391 + 2 C 6.0000 -0.00000000 0.00000000 -0.77393391 + 3 Br 35.0000 -1.28477459 1.28477459 1.45084551 + 4 Br 35.0000 1.75503473 0.47026014 1.45084551 + 5 Br 35.0000 -0.47026014 -1.75503473 1.45084551 + 6 Br 35.0000 1.28477459 -1.28477459 -1.45084551 + 7 Br 35.0000 0.47026014 1.75503473 -1.45084551 + 8 Br 35.0000 -1.75503473 -0.47026014 -1.45084551 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3381.3025642415 + + Effective nuclear repulsion energy (a.u.) 3378.4833699310 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55119 - 2 Stretch 1 3 1.93782 - 3 Stretch 1 4 1.93782 - 4 Stretch 1 5 1.93782 - 5 Stretch 2 6 1.93782 - 6 Stretch 2 7 1.93782 - 7 Stretch 2 8 1.93782 - 8 Bend 1 2 6 110.20072 - 9 Bend 1 2 7 110.20072 - 10 Bend 1 2 8 110.20072 - 11 Bend 2 1 3 110.20072 - 12 Bend 2 1 4 110.20072 - 13 Bend 2 1 5 110.20072 - 14 Bend 3 1 4 108.73197 - 15 Bend 3 1 5 108.73197 - 16 Bend 4 1 5 108.73197 - 17 Bend 6 2 7 108.73197 - 18 Bend 6 2 8 108.73197 - 19 Bend 7 2 8 108.73197 - 20 Torsion 3 1 2 6 -180.00000 + 1 Stretch 1 2 1.54787 + 2 Stretch 1 3 1.93894 + 3 Stretch 1 4 1.93894 + 4 Stretch 1 5 1.93894 + 5 Stretch 2 6 1.93894 + 6 Stretch 2 7 1.93894 + 7 Stretch 2 8 1.93894 + 8 Bend 1 2 6 110.43311 + 9 Bend 1 2 7 110.43311 + 10 Bend 1 2 8 110.43311 + 11 Bend 2 1 3 110.43311 + 12 Bend 2 1 4 110.43311 + 13 Bend 2 1 5 110.43311 + 14 Bend 3 1 4 108.49244 + 15 Bend 3 1 5 108.49244 + 16 Bend 4 1 5 108.49244 + 17 Bend 6 2 7 108.49244 + 18 Bend 6 2 8 108.49244 + 19 Bend 7 2 8 108.49244 + 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -38295,7 +25192,7 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -38304,42 +25201,42 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016782630613 + vdW contrib : -0.016762070747 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu 66 eu 67 eg 68 eg 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -38347,60 +25244,45 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 147.9 - Time prior to 1st pass: 147.9 - !! scf_movecs_sym_adapt: 9 vectors were symmetry contaminated + Time after variat. SCF: 1225.2 + Time prior to 1st pass: 1225.2 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 - Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3505057213 -1.89D+04 2.22D-05 1.96D-04 151.3 - - !! scf_movecs_sym_adapt: 15 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3505304839 -2.48D-05 9.68D-06 2.09D-05 154.8 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3505244592 6.02D-06 6.29D-06 7.48D-05 157.7 - - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3505329840 -8.52D-06 1.09D-06 6.39D-07 160.5 - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -15528.3505330654 -8.14D-08 3.65D-07 6.61D-08 163.3 + d= 0,ls=0.0,diis 1 -15528.0312146722 -1.89D+04 2.20D-05 4.42D-05 1244.2 + d= 0,ls=0.0,diis 2 -15528.0312175815 -2.91D-06 5.73D-06 1.91D-06 1262.7 + d= 0,ls=0.0,diis 3 -15528.0312177022 -1.21D-07 3.07D-06 1.07D-06 1281.3 + d= 0,ls=0.0,diis 4 -15528.0312178541 -1.52D-07 3.22D-07 1.69D-08 1299.8 + d= 0,ls=0.0,diis 5 -15528.0312178564 -2.36D-09 1.21D-07 1.03D-09 1318.4 - Total DFT energy = -15528.350533065450 - One electron energy = -28355.422659757598 - Coulomb energy = 10011.718202732513 - Exchange-Corr. energy = -565.931857651256 - Nuclear repulsion energy = 3381.302564241507 + Total DFT energy = -15528.031217856424 + One electron energy = -28347.758978742742 + Coulomb energy = 10007.136096501015 + Exchange-Corr. energy = -565.874943474998 + Nuclear repulsion energy = 3378.483369931047 - Dispersion correction = -0.016782630613 + Dispersion correction = -0.016762070747 - Numeric. integr. density = 222.000000359762 + Numeric. integr. density = 222.000000732697 + + Total iterative time = 93.2s - Total iterative time = 15.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -38409,5675 +25291,3527 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= -1.1D-16, 5.6D-17, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498453 3 Br s 340 -0.498453 6 Br s - 190 -0.332748 4 Br s 490 0.332748 8 Br s - 265 -0.165705 5 Br s 415 0.165705 7 Br s - 117 0.087612 3 Br s 342 -0.087612 6 Br s - 192 -0.058486 4 Br s 492 0.058486 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= 2.8D-16, -2.8D-17, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479894 5 Br s 415 -0.479894 7 Br s - 190 -0.383452 4 Br s 490 0.383452 8 Br s - 115 -0.096442 3 Br s 340 0.096442 6 Br s - 267 0.084350 5 Br s 417 -0.084350 7 Br s - 192 -0.067398 4 Br s 492 0.067398 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= -2.8D-16, -5.0D-16, -6.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.507360 4 Br s 490 0.507360 8 Br s - 115 -0.269693 3 Br s 340 -0.269693 6 Br s - 265 -0.237667 5 Br s 415 -0.237667 7 Br s - 192 0.089177 4 Br s 492 0.089177 8 Br s - 117 -0.047403 3 Br s 342 -0.047403 6 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= -3.9D-16, -4.4D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 -0.448632 5 Br s 415 -0.448632 7 Br s - 115 0.430142 3 Br s 340 0.430142 6 Br s - 267 -0.078855 5 Br s 417 -0.078855 7 Br s - 117 0.075605 3 Br s 342 0.075605 6 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a2u - MO Center= -8.3D-17, -3.9D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a1g - MO Center= -1.4D-17, 3.9D-16, 6.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eg - MO Center= -1.1D-16, -2.2D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.298093 3 Br s 344 0.298093 6 Br s - 269 -0.266508 5 Br s 419 -0.266508 7 Br s - 118 0.216951 3 Br s 343 0.216951 6 Br s - 268 -0.193964 5 Br s 418 -0.193964 7 Br s - 115 -0.146047 3 Br s 340 -0.146047 6 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eg - MO Center= -1.1D-16, -2.5D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.325973 4 Br s 494 0.325973 8 Br s - 193 0.237242 4 Br s 493 0.237242 8 Br s - 269 -0.190339 5 Br s 419 -0.190339 7 Br s - 190 -0.159707 4 Br s 490 -0.159707 8 Br s - 268 -0.138528 5 Br s 418 -0.138528 7 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eu - MO Center= -5.6D-17, -6.9D-17, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309562 5 Br s 419 -0.309562 7 Br s - 194 -0.247331 4 Br s 494 0.247331 8 Br s - 268 0.225309 5 Br s 418 -0.225309 7 Br s - 193 -0.180015 4 Br s 493 0.180015 8 Br s - 265 -0.151671 5 Br s 415 0.151671 7 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eu - MO Center= 5.6D-17, 0.0D+00, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321522 3 Br s 344 -0.321522 6 Br s - 118 0.234014 3 Br s 343 -0.234014 6 Br s - 194 -0.214655 4 Br s 494 0.214655 8 Br s - 115 -0.157531 3 Br s 340 0.157531 6 Br s - 193 -0.156232 4 Br s 493 0.156232 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=a2u - MO Center= 1.1D-16, 1.1D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=a1g - MO Center= 1.5D-16, -1.1D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=a2u - MO Center= 4.2D-17, 0.0D+00, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367360 4 Br px 277 -0.367360 5 Br py - 427 -0.367360 7 Br py 501 0.367360 8 Br px - 126 -0.268926 3 Br px 127 0.268926 3 Br py - 351 -0.268926 6 Br px 352 0.268926 6 Br py - 128 0.145986 3 Br pz 203 0.145986 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=a1g - MO Center= 2.4D-16, 5.6D-17, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.367360 4 Br px 277 -0.367360 5 Br py - 427 0.367360 7 Br py 501 -0.367360 8 Br px - 126 -0.268926 3 Br px 127 0.268926 3 Br py - 351 0.268926 6 Br px 352 -0.268926 6 Br py - 128 0.145986 3 Br pz 203 0.145986 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eg - MO Center= 3.3D-16, 2.2D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.512903 4 Br px 501 -0.512903 8 Br px - 126 0.240154 3 Br px 127 -0.240154 3 Br py - 351 -0.240154 6 Br px 352 0.240154 6 Br py - 203 0.203824 4 Br pz 503 -0.203824 8 Br pz - 277 0.184847 5 Br py 427 -0.184847 7 Br py - - Vector 16 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eg - MO Center= -1.9D-16, 2.2D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.485528 5 Br py 427 -0.485528 7 Br py - 126 -0.294904 3 Br px 127 0.294904 3 Br py - 351 0.294904 6 Br px 352 -0.294904 6 Br py - 278 -0.192945 5 Br pz 428 0.192945 7 Br pz - 128 0.160088 3 Br pz 353 -0.160088 6 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eu - MO Center= -3.3D-16, -4.3D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.490981 5 Br py 427 0.490981 7 Br py - 201 0.392571 4 Br px 501 0.392571 8 Br px - 278 -0.195112 5 Br pz 428 -0.195112 7 Br pz - 203 0.156005 4 Br pz 503 0.156005 8 Br pz - 276 0.131558 5 Br px 426 0.131558 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eu - MO Center= 4.7D-16, 0.0D+00, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.373433 3 Br px 127 -0.373433 3 Br py - 351 0.373433 6 Br px 352 -0.373433 6 Br py - 201 0.340285 4 Br px 501 0.340285 8 Br px - 128 -0.202718 3 Br pz 353 -0.202718 6 Br pz - 277 -0.169834 5 Br py 427 -0.169834 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a1g - MO Center= 2.8D-17, 1.1D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.380331 3 Br pz 203 0.380331 4 Br pz - 278 0.380331 5 Br pz 353 -0.380331 6 Br pz - 428 -0.380331 7 Br pz 503 -0.380331 8 Br pz - 201 -0.141016 4 Br px 277 0.141016 5 Br py - 427 -0.141016 7 Br py 501 0.141016 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a2u - MO Center= -2.8D-17, -5.6D-17, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.380331 3 Br pz 203 0.380331 4 Br pz - 278 0.380331 5 Br pz 353 0.380331 6 Br pz - 428 0.380331 7 Br pz 503 0.380331 8 Br pz - 201 -0.141016 4 Br px 277 0.141016 5 Br py - 427 0.141016 7 Br py 501 -0.141016 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= -1.7D-16, 3.9D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.494182 3 Br pz 353 -0.494182 6 Br pz - 278 -0.430980 5 Br pz 428 0.430980 7 Br pz - 277 -0.159797 5 Br py 427 0.159797 7 Br py - 126 0.134131 3 Br px 127 -0.134135 3 Br py - 351 -0.134131 6 Br px 352 0.134135 6 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= 0.0D+00, 1.9D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.534143 4 Br pz 503 -0.534143 8 Br pz - 278 -0.321806 5 Br pz 428 0.321806 7 Br pz - 128 -0.212337 3 Br pz 353 0.212337 6 Br pz - 201 -0.198045 4 Br px 501 0.198045 8 Br px - 277 -0.119315 5 Br py 427 0.119315 7 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= 0.0D+00, 2.8D-17, 5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.508425 5 Br pz 428 0.508425 7 Br pz - 203 -0.406216 4 Br pz 503 -0.406216 8 Br pz - 277 0.188510 5 Br py 427 0.188510 7 Br py - 201 0.150613 4 Br px 501 0.150613 8 Br px - 128 -0.102208 3 Br pz 353 -0.102208 6 Br pz - - Vector 24 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= -2.8D-16, -5.6D-17, -5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.528068 3 Br pz 353 0.528068 6 Br pz - 203 -0.352549 4 Br pz 503 -0.352549 8 Br pz - 278 -0.175519 5 Br pz 428 -0.175519 7 Br pz - 126 0.143331 3 Br px 127 -0.143330 3 Br py - 351 0.143331 6 Br px 352 -0.143330 6 Br py - - Vector 25 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= 5.6D-17, -2.9D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526575 5 Br px 426 0.526575 7 Br px - 202 -0.419204 4 Br py 502 -0.419204 8 Br py - 277 -0.141095 5 Br py 427 -0.141095 7 Br py - 201 0.112324 4 Br px 501 0.112324 8 Br px - 126 0.078600 3 Br px 127 0.078602 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= -8.3D-17, 2.2D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399734 3 Br px 127 0.399733 3 Br py - 351 0.399734 6 Br px 352 0.399733 6 Br py - 202 0.366008 4 Br py 502 0.366008 8 Br py - 276 0.180037 5 Br px 426 0.180037 7 Br px - 201 -0.098073 4 Br px 501 -0.098073 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= -2.8D-16, -2.8D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 -0.483556 5 Br px 426 0.483556 7 Br px - 202 0.480318 4 Br py 502 -0.480318 8 Br py - 277 0.129568 5 Br py 427 -0.129568 7 Br py - 201 -0.128700 4 Br px 501 0.128700 8 Br px - - Vector 28 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= 0.0D+00, 5.6D-17, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.407381 3 Br px 127 0.407381 3 Br py - 351 -0.407381 6 Br px 352 -0.407381 6 Br py - 202 0.281051 4 Br py 502 -0.281051 8 Br py - 276 0.275441 5 Br px 426 -0.275441 7 Br px - 201 -0.075309 4 Br px 501 0.075309 8 Br px - - Vector 29 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a2g - MO Center= 2.9D-16, 0.0D+00, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a1u - MO Center= -3.5D-16, -1.1D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049431D+01 Symmetry=a1g - MO Center= -3.0D-21, 0.0D+00, -1.1D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390749 1 C s 58 0.390749 2 C s - 3 0.256653 1 C s 60 0.256653 2 C s - 4 0.130528 1 C s 61 0.130528 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049408D+01 Symmetry=a2u - MO Center= -1.7D-17, 1.3D-17, -1.6D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390781 1 C s 58 -0.390781 2 C s - 3 0.256701 1 C s 60 -0.256701 2 C s - 4 0.130540 1 C s 61 -0.130540 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831159D+00 Symmetry=eg - MO Center= -1.7D-16, 0.0D+00, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.387543 4 Br s 496 0.387543 8 Br s - 197 0.307096 4 Br s 497 0.307096 8 Br s - 194 -0.288182 4 Br s 494 -0.288182 8 Br s - 121 -0.263797 3 Br s 346 -0.263797 6 Br s - 122 -0.209038 3 Br s 347 -0.209038 6 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831159D+00 Symmetry=eg - MO Center= 3.3D-11, -1.0D-10, -2.9D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.376051 5 Br s 421 0.376051 7 Br s - 272 0.297990 5 Br s 422 0.297990 7 Br s - 121 -0.295192 3 Br s 346 -0.295192 6 Br s - 269 -0.279637 5 Br s 419 -0.279637 7 Br s - 122 -0.233916 3 Br s 347 -0.233916 6 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831159D+00 Symmetry=eu - MO Center= -5.3D-13, -2.1D-12, 2.7D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374364 5 Br s 421 -0.374364 7 Br s - 196 -0.299106 4 Br s 496 0.299106 8 Br s - 272 0.296317 5 Br s 422 -0.296317 7 Br s - 269 -0.278234 5 Br s 419 0.278234 7 Br s - 197 -0.236749 4 Br s 497 0.236749 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831159D+00 Symmetry=eu - MO Center= -1.2D-08, 8.0D-09, 2.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388828 3 Br s 346 -0.388828 6 Br s - 122 0.307766 3 Br s 347 -0.307766 6 Br s - 119 -0.288984 3 Br s 344 0.288984 6 Br s - 196 -0.259590 4 Br s 496 0.259590 8 Br s - 197 -0.205471 4 Br s 497 0.205471 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831157D+00 Symmetry=a2u - MO Center= -5.5D-12, 9.8D-11, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279890 3 Br s 196 0.279890 4 Br s - 271 0.279890 5 Br s 346 -0.279890 6 Br s - 421 -0.279890 7 Br s 496 -0.279890 8 Br s - 122 0.221886 3 Br s 197 0.221886 4 Br s - 272 0.221886 5 Br s 347 -0.221886 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831155D+00 Symmetry=a1g - MO Center= 1.2D-08, -8.0D-09, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279699 3 Br s 196 0.279699 4 Br s - 271 0.279699 5 Br s 346 0.279699 6 Br s - 421 0.279699 7 Br s 496 0.279699 8 Br s - 122 0.222177 3 Br s 197 0.222177 4 Br s - 272 0.222177 5 Br s 347 0.222177 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eg - MO Center= -1.5D-10, 5.0D-10, 6.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.244436 3 Br px 130 -0.244436 3 Br py - 354 -0.244436 6 Br px 355 0.244436 6 Br py - 204 0.170244 4 Br px 504 -0.170244 8 Br px - 280 -0.163658 5 Br py 430 0.163658 7 Br py - 126 -0.153842 3 Br px 127 0.153843 3 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eg - MO Center= -2.8D-16, 0.0D+00, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.291074 5 Br py 430 -0.291074 7 Br py - 204 0.287271 4 Br px 504 -0.287271 8 Br px - 277 -0.183195 5 Br py 427 0.183195 7 Br py - 201 -0.180802 4 Br px 501 0.180802 8 Br px - 283 0.177677 5 Br py 433 -0.177677 7 Br py - - Vector 41 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eu - MO Center= -1.3D-10, -8.9D-11, 4.6D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.315651 5 Br py 430 0.315651 7 Br py - 204 0.252188 4 Br px 504 0.252188 8 Br px - 277 -0.198663 5 Br py 427 -0.198663 7 Br py - 283 0.192684 5 Br py 433 0.192684 7 Br py - 201 -0.158722 4 Br px 501 -0.158722 8 Br px - - Vector 42 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eu - MO Center= 2.4D-10, -3.6D-10, -6.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239998 3 Br px 130 -0.239997 3 Br py - 354 0.239998 6 Br px 355 -0.239997 6 Br py - 204 0.218881 4 Br px 504 0.218881 8 Br px - 126 -0.151049 3 Br px 127 0.151049 3 Br py - 351 -0.151049 6 Br px 352 0.151049 6 Br py - - Vector 43 Occ=2.000000D+00 E=-6.641536D+00 Symmetry=a2u - MO Center= 5.2D-11, -5.1D-11, 5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.236112 4 Br px 280 -0.236112 5 Br py - 430 -0.236112 7 Br py 504 0.236112 8 Br px - 129 -0.172846 3 Br px 130 0.172846 3 Br py - 354 -0.172846 6 Br px 355 0.172846 6 Br py - 201 -0.148609 4 Br px 277 0.148609 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641536D+00 Symmetry=a1g - MO Center= -2.8D-17, 1.1D-16, -5.0D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.236117 4 Br px 280 -0.236117 5 Br py - 430 0.236117 7 Br py 504 -0.236117 8 Br px - 129 -0.172849 3 Br px 130 0.172849 3 Br py - 354 0.172849 6 Br px 355 -0.172849 6 Br py - 201 -0.148611 4 Br px 277 0.148611 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628864D+00 Symmetry=eg - MO Center= -2.4D-10, -1.0D-08, -1.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 0.318722 4 Br pz 506 -0.318722 8 Br pz - 131 -0.276461 3 Br pz 356 0.276461 6 Br pz - 203 -0.200452 4 Br pz 503 0.200452 8 Br pz - 209 0.194431 4 Br pz 509 -0.194431 8 Br pz - 128 0.173873 3 Br pz 353 -0.173873 6 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628864D+00 Symmetry=eg - MO Center= 1.4D-17, -1.9D-16, 3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.343629 5 Br pz 431 -0.343629 7 Br pz - 278 -0.216117 5 Br pz 428 0.216117 7 Br pz - 284 0.209625 5 Br pz 434 -0.209625 7 Br pz - 131 -0.208413 3 Br pz 356 0.208413 6 Br pz - 206 -0.135215 4 Br pz 506 0.135215 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628864D+00 Symmetry=eu - MO Center= -3.7D-10, 8.1D-12, -2.5D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.327266 5 Br pz 431 0.327266 7 Br pz - 206 -0.261474 4 Br pz 506 -0.261474 8 Br pz - 278 -0.205826 5 Br pz 428 -0.205826 7 Br pz - 284 0.199646 5 Br pz 434 0.199646 7 Br pz - 203 0.164448 4 Br pz 503 0.164448 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628864D+00 Symmetry=eu - MO Center= 5.2D-10, 1.0D-08, 1.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339910 3 Br pz 356 0.339910 6 Br pz - 206 -0.226932 4 Br pz 506 -0.226932 8 Br pz - 128 -0.213778 3 Br pz 353 -0.213778 6 Br pz - 134 0.207359 3 Br pz 359 0.207359 6 Br pz - 203 0.142724 4 Br pz 503 0.142724 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=a2u - MO Center= 7.3D-11, -1.0D-11, 8.7D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244819 3 Br pz 206 0.244819 4 Br pz - 281 0.244819 5 Br pz 356 0.244819 6 Br pz - 431 0.244819 7 Br pz 506 0.244819 8 Br pz - 128 -0.153970 3 Br pz 203 -0.153970 4 Br pz - 278 -0.153970 5 Br pz 353 -0.153970 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=a1g - MO Center= 1.5D-11, 5.3D-12, -8.7D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244810 3 Br pz 206 0.244810 4 Br pz - 281 0.244810 5 Br pz 356 -0.244810 6 Br pz - 431 -0.244810 7 Br pz 506 -0.244810 8 Br pz - 128 -0.153970 3 Br pz 203 -0.153970 4 Br pz - 278 -0.153970 5 Br pz 353 0.153970 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628705D+00 Symmetry=a2g - MO Center= 2.1D-16, -5.6D-17, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253363 4 Br py 279 0.253363 5 Br px - 429 -0.253363 7 Br px 505 -0.253363 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628705D+00 Symmetry=a1u - MO Center= 9.7D-17, -8.9D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253356 4 Br py 279 0.253356 5 Br px - 429 0.253356 7 Br px 505 0.253356 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159342 4 Br py 276 -0.159342 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628704D+00 Symmetry=eu - MO Center= 1.1D-08, -8.7D-09, -2.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.259830 3 Br px 130 0.259858 3 Br py - 354 0.259830 6 Br px 355 0.259858 6 Br py - 205 0.219842 4 Br py 505 0.219842 8 Br py - 126 -0.163413 3 Br px 127 -0.163430 3 Br py - 351 -0.163413 6 Br px 352 -0.163430 6 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628704D+00 Symmetry=eu - MO Center= 5.6D-17, 1.2D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.331827 5 Br px 429 0.331827 7 Br px - 205 -0.282934 4 Br py 505 -0.282934 8 Br py - 276 -0.208693 5 Br px 426 -0.208693 7 Br px - 282 0.202426 5 Br px 432 0.202426 7 Br px - 202 0.177943 4 Br py 502 0.177943 8 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628704D+00 Symmetry=eg - MO Center= -1.4D-09, 1.0D-08, 1.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.307765 4 Br py 505 -0.307765 8 Br py - 129 0.229040 3 Br px 130 0.228821 3 Br py - 354 -0.229040 6 Br px 355 -0.228821 6 Br py - 202 -0.193563 4 Br py 502 0.193563 8 Br py - 208 0.187772 4 Br py 508 -0.187772 8 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628704D+00 Symmetry=eg - MO Center= -1.0D-08, -1.4D-09, 5.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.358266 5 Br px 429 -0.358266 7 Br px - 276 -0.225323 5 Br px 426 0.225323 7 Br px - 282 0.218580 5 Br px 432 -0.218580 7 Br px - 205 -0.183461 4 Br py 505 0.183461 8 Br py - 129 0.127821 3 Br px 130 0.128212 3 Br py - - Vector 57 Occ=2.000000D+00 E=-2.722795D+00 Symmetry=a1g - MO Center= -5.2D-09, -9.1D-10, -1.2D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263586 3 Br d -2 372 0.263586 6 Br d -2 - 226 -0.228272 4 Br d 2 301 0.228272 5 Br d 2 - 451 0.228272 7 Br d 2 526 -0.228272 8 Br d 2 - 225 0.196377 4 Br d 1 298 0.196377 5 Br d -1 - 448 0.196377 7 Br d -1 525 0.196377 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722793D+00 Symmetry=a2u - MO Center= -4.6D-09, -1.2D-09, 1.2D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263726 3 Br d -2 372 -0.263726 6 Br d -2 - 226 -0.228394 4 Br d 2 301 0.228394 5 Br d 2 - 451 -0.228394 7 Br d 2 526 0.228394 8 Br d 2 - 225 0.195988 4 Br d 1 298 0.195988 5 Br d -1 - 448 -0.195988 7 Br d -1 525 -0.195988 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722756D+00 Symmetry=eu - MO Center= 1.3D-09, 3.4D-09, -1.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.304970 5 Br d 2 451 -0.304970 7 Br d 2 - 298 0.263540 5 Br d -1 448 -0.263540 7 Br d -1 - 226 0.243916 4 Br d 2 526 -0.243916 8 Br d 2 - 225 -0.210604 4 Br d 1 525 0.210604 8 Br d 1 - 297 -0.175589 5 Br d -2 447 0.175589 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722756D+00 Symmetry=eu - MO Center= -2.8D-08, -6.8D-08, -7.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.365503 3 Br d -2 372 -0.365503 6 Br d -2 - 226 0.210839 4 Br d 2 526 -0.210839 8 Br d 2 - 148 -0.200408 3 Br d -1 150 -0.200295 3 Br d 1 - 373 0.200408 6 Br d -1 375 0.200295 6 Br d 1 - 225 -0.182636 4 Br d 1 525 0.182636 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722755D+00 Symmetry=eg - MO Center= 3.2D-08, 6.8D-08, 8.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.321319 4 Br d 2 526 0.321319 8 Br d 2 - 225 -0.277983 4 Br d 1 525 -0.277983 8 Br d 1 - 147 0.210944 3 Br d -2 372 0.210944 6 Br d -2 - 222 0.185647 4 Br d -2 522 0.185647 8 Br d -2 - 224 -0.153194 4 Br d 0 524 -0.153194 8 Br d 0 - - Vector 62 Occ=2.000000D+00 E=-2.722755D+00 Symmetry=eg - MO Center= 4.4D-09, -1.5D-09, -5.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.306714 3 Br d -2 372 0.306714 6 Br d -2 - 301 -0.290703 5 Br d 2 451 -0.290703 7 Br d 2 - 298 -0.251680 5 Br d -1 448 -0.251680 7 Br d -1 - 148 -0.168009 3 Br d -1 150 -0.168390 3 Br d 1 - 297 0.168567 5 Br d -2 373 -0.168009 6 Br d -1 - - Vector 63 Occ=2.000000D+00 E=-2.719104D+00 Symmetry=a1g - MO Center= -1.0D-08, -5.4D-10, -2.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.251655 4 Br d 1 298 0.251655 5 Br d -1 - 448 0.251655 7 Br d -1 525 0.251655 8 Br d 1 - 149 -0.203382 3 Br d 0 224 -0.203382 4 Br d 0 - 299 -0.203382 5 Br d 0 374 -0.203382 6 Br d 0 - 449 -0.203382 7 Br d 0 524 -0.203382 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719099D+00 Symmetry=a2u - MO Center= -1.3D-08, -2.6D-09, 2.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.251972 4 Br d 1 298 0.251972 5 Br d -1 - 448 -0.251972 7 Br d -1 525 -0.251972 8 Br d 1 - 149 -0.203247 3 Br d 0 224 -0.203247 4 Br d 0 - 299 -0.203247 5 Br d 0 374 0.203247 6 Br d 0 - 449 0.203247 7 Br d 0 524 0.203247 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719090D+00 Symmetry=eu - MO Center= -1.5D-08, -3.6D-08, -3.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.282806 3 Br d 0 374 -0.282806 6 Br d 0 - 148 0.254547 3 Br d -1 150 0.255668 3 Br d 1 - 373 -0.254547 6 Br d -1 375 -0.255668 6 Br d 1 - 225 0.233470 4 Br d 1 525 -0.233470 8 Br d 1 - 224 -0.188808 4 Br d 0 524 0.188808 8 Br d 0 - - Vector 66 Occ=2.000000D+00 E=-2.719090D+00 Symmetry=eu - MO Center= -4.2D-08, 2.8D-08, -6.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.335167 5 Br d -1 448 -0.335167 7 Br d -1 - 299 -0.272286 5 Br d 0 449 0.272286 7 Br d 0 - 225 -0.267362 4 Br d 1 525 0.267362 8 Br d 1 - 224 0.217549 4 Br d 0 524 -0.217549 8 Br d 0 - 301 -0.137572 5 Br d 2 451 0.137572 7 Br d 2 - - Vector 67 Occ=2.000000D+00 E=-2.719087D+00 Symmetry=eg - MO Center= 7.5D-08, 1.4D-08, 1.0D-07, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.354278 4 Br d 1 525 0.354278 8 Br d 1 - 224 -0.287668 4 Br d 0 524 -0.287668 8 Br d 0 - 298 -0.181965 5 Br d -1 448 -0.181965 7 Br d -1 - 299 0.149502 5 Br d 0 449 0.149502 7 Br d 0 - 226 0.143745 4 Br d 2 526 0.143745 8 Br d 2 - - Vector 68 Occ=2.000000D+00 E=-2.719087D+00 Symmetry=eg - MO Center= 4.5D-09, -2.8D-09, -5.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.304162 5 Br d -1 448 0.304162 7 Br d -1 - 149 0.252401 3 Br d 0 374 0.252401 6 Br d 0 - 299 -0.245856 5 Br d 0 449 -0.245856 7 Br d 0 - 148 0.230946 3 Br d -1 373 0.230946 6 Br d -1 - 150 0.224236 3 Br d 1 375 0.224236 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.718969D+00 Symmetry=eu - MO Center= -1.3D-09, 2.5D-09, -4.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377870 5 Br d -2 447 -0.377870 7 Br d -2 - 222 0.300907 4 Br d -2 522 -0.300907 8 Br d -2 - 301 0.220073 5 Br d 2 451 -0.220073 7 Br d 2 - 226 -0.177565 4 Br d 2 526 0.177565 8 Br d 2 - 300 0.162745 5 Br d 1 450 -0.162745 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.718969D+00 Symmetry=eu - MO Center= -4.8D-08, -3.0D-08, -5.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.454177 3 Br d 2 376 -0.454177 6 Br d 2 - 222 -0.264508 4 Br d -2 522 0.264508 8 Br d -2 - 226 0.148294 4 Br d 2 526 -0.148294 8 Br d 2 - 297 0.133130 5 Br d -2 447 -0.133130 7 Br d -2 - 150 0.124305 3 Br d 1 375 -0.124305 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.718967D+00 Symmetry=eg - MO Center= 3.7D-08, 8.4D-09, -1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.388251 5 Br d -2 447 0.388251 7 Br d -2 - 222 0.270346 4 Br d -2 522 0.270346 8 Br d -2 - 301 0.226980 5 Br d 2 451 0.226980 7 Br d 2 - 300 0.167711 5 Br d 1 450 0.167711 7 Br d 1 - 226 -0.165046 4 Br d 2 526 -0.165046 8 Br d 2 - - Vector 72 Occ=2.000000D+00 E=-2.718967D+00 Symmetry=eg - MO Center= -1.6D-08, 3.8D-08, 5.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.442467 3 Br d 2 376 0.442467 6 Br d 2 - 222 -0.295052 4 Br d -2 522 -0.295052 8 Br d -2 - 226 0.161915 4 Br d 2 526 0.161915 8 Br d 2 - 150 0.123981 3 Br d 1 375 0.123981 6 Br d 1 - 223 -0.121083 4 Br d -1 523 -0.121083 8 Br d -1 - - Vector 73 Occ=2.000000D+00 E=-2.718946D+00 Symmetry=a1u - MO Center= 5.9D-09, -3.1D-09, -7.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.327204 3 Br d 2 376 -0.327204 6 Br d 2 - 222 0.283367 4 Br d -2 297 -0.283367 5 Br d -2 - 447 0.283367 7 Br d -2 522 -0.283367 8 Br d -2 - 226 -0.163602 4 Br d 2 301 -0.163602 5 Br d 2 - 451 0.163602 7 Br d 2 526 0.163602 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.718946D+00 Symmetry=a2g - MO Center= 2.3D-08, -1.6D-08, 7.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.327213 3 Br d 2 376 0.327213 6 Br d 2 - 222 0.283374 4 Br d -2 297 -0.283374 5 Br d -2 - 447 -0.283374 7 Br d -2 522 0.283374 8 Br d -2 - 226 -0.163606 4 Br d 2 301 -0.163606 5 Br d 2 - 451 -0.163606 7 Br d 2 526 -0.163606 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708395D+00 Symmetry=eu - MO Center= -2.0D-09, 2.3D-10, -2.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.420578 5 Br d 1 450 -0.420578 7 Br d 1 - 223 0.334762 4 Br d -1 523 -0.334762 8 Br d -1 - 297 -0.141551 5 Br d -2 447 0.141551 7 Br d -2 - 298 0.116884 5 Br d -1 448 -0.116884 7 Br d -1 - 222 -0.108915 4 Br d -2 522 0.108915 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708395D+00 Symmetry=eu - MO Center= -7.7D-08, -2.3D-08, -6.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.322243 3 Br d -1 373 -0.322243 6 Br d -1 - 150 -0.318910 3 Br d 1 375 0.318910 6 Br d 1 - 223 0.294786 4 Br d -1 523 -0.294786 8 Br d -1 - 151 0.173909 3 Br d 2 376 -0.173909 6 Br d 2 - 300 -0.148588 5 Br d 1 450 0.148588 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708394D+00 Symmetry=eg - MO Center= 2.6D-08, 6.3D-08, 8.2D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.439838 4 Br d -1 523 0.439838 8 Br d -1 - 148 0.200153 3 Br d -1 373 0.200153 6 Br d -1 - 300 0.181649 5 Br d 1 450 0.181649 7 Br d 1 - 150 -0.167299 3 Br d 1 375 -0.167299 6 Br d 1 - 222 -0.152933 4 Br d -2 522 -0.152933 8 Br d -2 - - Vector 78 Occ=2.000000D+00 E=-2.708394D+00 Symmetry=eg - MO Center= 6.9D-09, -2.8D-09, -8.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.401619 5 Br d 1 450 0.401619 7 Br d 1 - 150 0.276592 3 Br d 1 375 0.276592 6 Br d 1 - 148 -0.253833 3 Br d -1 373 -0.253833 6 Br d -1 - 297 -0.147274 5 Br d -2 447 -0.147274 7 Br d -2 - 151 -0.143763 3 Br d 2 376 -0.143763 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708393D+00 Symmetry=a2g - MO Center= 4.6D-08, -3.1D-08, -6.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.316259 4 Br d -1 300 -0.316259 5 Br d 1 - 450 -0.316259 7 Br d 1 523 0.316259 8 Br d -1 - 148 -0.231518 3 Br d -1 150 0.231518 3 Br d 1 - 373 -0.231518 6 Br d -1 375 0.231518 6 Br d 1 - 151 -0.125702 3 Br d 2 376 -0.125702 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708390D+00 Symmetry=a1u - MO Center= -5.7D-10, -1.8D-10, 6.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.316227 4 Br d -1 300 -0.316227 5 Br d 1 - 450 0.316227 7 Br d 1 523 -0.316227 8 Br d -1 - 148 -0.231494 3 Br d -1 150 0.231494 3 Br d 1 - 373 0.231494 6 Br d -1 375 -0.231494 6 Br d 1 - 151 -0.125717 3 Br d 2 376 0.125717 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708388D+00 Symmetry=a2u - MO Center= -6.7D-08, -2.0D-08, -4.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263742 3 Br d 0 224 0.263742 4 Br d 0 - 299 0.263742 5 Br d 0 374 -0.263742 6 Br d 0 - 449 -0.263742 7 Br d 0 524 -0.263742 8 Br d 0 - 147 -0.199550 3 Br d -2 372 0.199550 6 Br d -2 - 226 0.172815 4 Br d 2 301 -0.172815 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708385D+00 Symmetry=eg - MO Center= 5.7D-08, -1.6D-08, -5.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.321903 3 Br d 0 374 0.321903 6 Br d 0 - 224 -0.314591 4 Br d 0 524 -0.314591 8 Br d 0 - 147 -0.243374 3 Br d -2 372 -0.243374 6 Br d -2 - 226 -0.198077 4 Br d 2 526 -0.198077 8 Br d 2 - 222 -0.132611 4 Br d -2 522 -0.132611 8 Br d -2 - - Vector 83 Occ=2.000000D+00 E=-2.708385D+00 Symmetry=eg - MO Center= 1.2D-08, 3.1D-08, -2.7D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.367480 5 Br d 0 449 0.367480 7 Br d 0 - 301 -0.240913 5 Br d 2 451 -0.240913 7 Br d 2 - 224 -0.190072 4 Br d 0 524 -0.190072 8 Br d 0 - 149 -0.177407 3 Br d 0 374 -0.177407 6 Br d 0 - 298 0.157514 5 Br d -1 448 0.157514 7 Br d -1 - - Vector 84 Occ=2.000000D+00 E=-2.708385D+00 Symmetry=a1g - MO Center= -3.8D-09, -3.5D-09, 4.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263766 3 Br d 0 224 0.263766 4 Br d 0 - 299 0.263766 5 Br d 0 374 0.263766 6 Br d 0 - 449 0.263766 7 Br d 0 524 0.263766 8 Br d 0 - 147 -0.199477 3 Br d -2 372 -0.199477 6 Br d -2 - 226 0.172752 4 Br d 2 301 -0.172752 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708384D+00 Symmetry=eu - MO Center= 2.1D-09, 2.3D-09, 2.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.351623 5 Br d 0 449 -0.351623 7 Br d 0 - 224 -0.280935 4 Br d 0 524 0.280935 8 Br d 0 - 301 -0.232440 5 Br d 2 451 0.232440 7 Br d 2 - 226 -0.188332 4 Br d 2 526 0.188332 8 Br d 2 - 298 0.153231 5 Br d -1 448 -0.153231 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708384D+00 Symmetry=eu - MO Center= 1.3D-09, -5.5D-10, -1.4D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.365207 3 Br d 0 374 -0.365207 6 Br d 0 - 147 -0.276171 3 Br d -2 372 0.276171 6 Br d -2 - 224 -0.243821 4 Br d 0 524 0.243821 8 Br d 0 - 226 -0.154664 4 Br d 2 526 0.154664 8 Br d 2 - 299 -0.121386 5 Br d 0 449 0.121386 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.610299D-01 Symmetry=a1g - MO Center= -8.0D-15, 3.2D-15, 3.0D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228301 1 C s 63 0.228301 2 C s - 124 0.161393 3 Br s 199 0.161393 4 Br s - 274 0.161393 5 Br s 349 0.161393 6 Br s - 424 0.161393 7 Br s 499 0.161393 8 Br s - 5 0.140236 1 C s 62 0.140236 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.859710D-01 Symmetry=a2u - MO Center= 6.8D-15, -1.6D-15, -3.0D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.222135 3 Br s 199 0.222135 4 Br s - 274 0.222135 5 Br s 349 -0.222135 6 Br s - 424 -0.222135 7 Br s 499 -0.222135 8 Br s - 6 0.177937 1 C s 63 -0.177937 2 C s - 122 -0.148424 3 Br s 197 -0.148424 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.308990D-01 Symmetry=eu - MO Center= -1.1D-16, 2.8D-15, -2.3D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.348488 5 Br s 424 -0.348488 7 Br s - 199 -0.279461 4 Br s 499 0.279461 8 Br s - 272 -0.230536 5 Br s 422 0.230536 7 Br s - 197 0.184873 4 Br s 497 -0.184873 8 Br s - 271 -0.175874 5 Br s 421 0.175874 7 Br s - - Vector 90 Occ=2.000000D+00 E=-8.308990D-01 Symmetry=eu - MO Center= -1.6D-13, 1.2D-14, 1.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362547 3 Br s 349 -0.362547 6 Br s - 199 -0.241052 4 Br s 499 0.241052 8 Br s - 122 -0.239836 3 Br s 347 0.239836 6 Br s - 121 -0.182969 3 Br s 346 0.182969 6 Br s - 123 0.169289 3 Br s 348 -0.169289 6 Br s - - Vector 91 Occ=2.000000D+00 E=-8.107881D-01 Symmetry=eg - MO Center= -5.0D-15, -1.0D-14, -1.7D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -0.344026 4 Br s 499 -0.344026 8 Br s - 124 0.327334 3 Br s 349 0.327334 6 Br s - 197 0.228136 4 Br s 497 0.228136 8 Br s - 122 -0.217067 3 Br s 347 -0.217067 6 Br s - 196 0.173375 4 Br s 496 0.173375 8 Br s - - Vector 92 Occ=2.000000D+00 E=-8.107881D-01 Symmetry=eg - MO Center= 1.5D-13, 4.1D-15, -9.4D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.387610 5 Br s 424 0.387610 7 Br s - 272 -0.257039 5 Br s 422 -0.257039 7 Br s - 124 -0.208261 3 Br s 349 -0.208261 6 Br s - 271 -0.195340 5 Br s 421 -0.195340 7 Br s - 273 0.183763 5 Br s 423 0.183763 7 Br s - - Vector 93 Occ=2.000000D+00 E=-7.192451D-01 Symmetry=a1g - MO Center= 1.1D-14, -7.6D-15, -3.9D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.218281 1 C s 63 0.218281 2 C s - 124 -0.203275 3 Br s 199 -0.203275 4 Br s - 274 -0.203275 5 Br s 349 -0.203275 6 Br s - 424 -0.203275 7 Br s 499 -0.203275 8 Br s - 122 0.137224 3 Br s 197 0.137224 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.921822D-01 Symmetry=a2u - MO Center= -6.3D-15, -4.3D-15, -1.7D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.277819 1 C s 63 -0.277819 2 C s - 124 -0.166594 3 Br s 199 -0.166594 4 Br s - 274 -0.166594 5 Br s 349 0.166594 6 Br s - 424 0.166594 7 Br s 499 0.166594 8 Br s - 7 0.138469 1 C s 64 -0.138469 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.066612D-01 Symmetry=a1g - MO Center= -3.1D-15, 3.9D-14, 3.7D-15, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.174863 1 C pz 70 -0.174863 2 C pz - 10 0.166606 1 C pz 67 -0.166606 2 C pz - 16 0.126537 1 C pz 73 -0.126537 2 C pz - 213 -0.101572 4 Br px 289 0.101572 5 Br py - 439 -0.101572 7 Br py 513 0.101572 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.020837D-01 Symmetry=eu - MO Center= 2.3D-14, -1.5D-14, 5.6D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136939 3 Br s 349 -0.136939 6 Br s - 11 0.122247 1 C px 68 0.122247 2 C px - 8 0.115961 1 C px 65 0.115961 2 C px - 139 0.101728 3 Br py 364 0.101728 6 Br py - 142 0.099693 3 Br py 367 0.099693 6 Br py - - Vector 97 Occ=2.000000D+00 E=-5.020837D-01 Symmetry=eu - MO Center= -2.5D-14, -2.2D-14, -2.1D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131845 5 Br s 424 -0.131845 7 Br s - 289 -0.128283 5 Br py 439 -0.128283 7 Br py - 292 -0.125461 5 Br py 442 -0.125461 7 Br py - 12 0.122247 1 C py 69 0.122247 2 C py - 9 0.115961 1 C py 66 0.115961 2 C py - - Vector 98 Occ=2.000000D+00 E=-4.382760D-01 Symmetry=eg - MO Center= -5.8D-15, -2.0D-14, 7.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 -0.125583 3 Br py 364 0.125583 6 Br py - 138 0.120938 3 Br px 363 -0.120938 6 Br px - 291 -0.118207 5 Br px 441 0.118207 7 Br px - 217 0.116994 4 Br py 517 -0.116994 8 Br py - 142 -0.116113 3 Br py 367 0.116113 6 Br py - - Vector 99 Occ=2.000000D+00 E=-4.382760D-01 Symmetry=eg - MO Center= 7.7D-15, -5.3D-15, 1.6D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.161582 5 Br py 439 -0.161582 7 Br py - 213 0.157917 4 Br px 513 -0.157917 8 Br px - 292 0.150962 5 Br py 442 -0.150962 7 Br py - 216 0.147810 4 Br px 516 -0.147810 8 Br px - 12 -0.093405 1 C py 69 0.093405 2 C py - - Vector 100 Occ=2.000000D+00 E=-3.630143D-01 Symmetry=eg - MO Center= 2.2D-14, -3.2D-15, -2.6D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.178960 5 Br px 441 -0.178960 7 Br px - 288 0.158082 5 Br px 438 -0.158082 7 Br px - 143 -0.152553 3 Br pz 368 0.152553 6 Br pz - 218 0.150755 4 Br pz 518 -0.150755 8 Br pz - 140 -0.132550 3 Br pz 365 0.132550 6 Br pz - - Vector 101 Occ=2.000000D+00 E=-3.630143D-01 Symmetry=eg - MO Center= -2.7D-14, -4.0D-14, -2.3D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 -0.175115 5 Br pz 443 0.175115 7 Br pz - 217 0.164502 4 Br py 517 -0.164502 8 Br py - 290 -0.152153 5 Br pz 440 0.152153 7 Br pz - 214 0.145808 4 Br py 514 -0.145808 8 Br py - 142 0.141309 3 Br py 367 -0.141309 6 Br py - - Vector 102 Occ=2.000000D+00 E=-3.450501D-01 Symmetry=a1g - MO Center= -9.2D-14, -1.4D-14, 1.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173099 3 Br pz 218 0.173099 4 Br pz - 293 0.173099 5 Br pz 368 -0.173099 6 Br pz - 443 -0.173099 7 Br pz 518 -0.173099 8 Br pz - 140 0.158775 3 Br pz 215 0.158775 4 Br pz - 290 0.158775 5 Br pz 365 -0.158775 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.400182D-01 Symmetry=a2u - MO Center= 4.4D-13, -1.1D-14, -9.8D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.185084 3 Br pz 218 0.185084 4 Br pz - 293 0.185084 5 Br pz 368 0.185084 6 Br pz - 443 0.185084 7 Br pz 518 0.185084 8 Br pz - 140 0.165907 3 Br pz 215 0.165907 4 Br pz - 290 0.165907 5 Br pz 365 0.165907 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.386223D-01 Symmetry=eu - MO Center= 4.0D-14, 5.7D-14, 1.5D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.224298 5 Br pz 443 0.224298 7 Br pz - 290 0.198345 5 Br pz 440 0.198345 7 Br pz - 218 -0.177642 4 Br pz 518 -0.177642 8 Br pz - 215 -0.157088 4 Br pz 515 -0.157088 8 Br pz - 292 0.119090 5 Br py 442 0.119090 7 Br py - - Vector 105 Occ=2.000000D+00 E=-3.386223D-01 Symmetry=eu - MO Center= 6.4D-14, -5.2D-14, -2.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.232060 3 Br pz 368 0.232060 6 Br pz - 140 0.205209 3 Br pz 365 0.205209 6 Br pz - 218 -0.156435 4 Br pz 518 -0.156435 8 Br pz - 215 -0.138334 4 Br pz 515 -0.138334 8 Br pz - 131 -0.104477 3 Br pz 356 -0.104477 6 Br pz - - Vector 106 Occ=2.000000D+00 E=-3.348287D-01 Symmetry=eu - MO Center= 2.9D-14, 8.6D-15, 3.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.203878 4 Br py 517 0.203878 8 Br py - 214 0.186820 4 Br py 514 0.186820 8 Br py - 291 -0.179136 5 Br px 441 -0.179136 7 Br px - 288 -0.164202 5 Br px 438 -0.164202 7 Br px - 292 0.112277 5 Br py 442 0.112277 7 Br py - - Vector 107 Occ=2.000000D+00 E=-3.348287D-01 Symmetry=eu - MO Center= -6.1D-16, 1.0D-14, -1.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 141 0.180305 3 Br px 366 0.180305 6 Br px - 142 0.167080 3 Br py 367 0.167080 6 Br py - 138 0.165053 3 Br px 363 0.165053 6 Br px - 291 0.159423 5 Br px 441 0.159423 7 Br px - 139 0.153070 3 Br py 364 0.153070 6 Br py - - Vector 108 Occ=2.000000D+00 E=-3.155214D-01 Symmetry=a1u - MO Center= 4.2D-15, 1.6D-14, -1.7D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198264 4 Br py 291 0.198264 5 Br px - 441 0.198264 7 Br px 517 0.198264 8 Br py - 214 0.175007 4 Br py 288 0.175007 5 Br px - 438 0.175007 7 Br px 514 0.175007 8 Br py - 141 -0.145139 3 Br px 142 -0.145139 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.965131D-01 Symmetry=eg - MO Center= -4.3D-13, 1.3D-14, 2.7D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.215982 4 Br pz 518 -0.215982 8 Br pz - 215 0.191336 4 Br pz 515 -0.191336 8 Br pz - 143 -0.158780 3 Br pz 368 0.158780 6 Br pz - 291 -0.144096 5 Br px 441 0.144096 7 Br px - 140 -0.140662 3 Br pz 141 -0.140221 3 Br px - - Vector 110 Occ=2.000000D+00 E=-2.965131D-01 Symmetry=eg - MO Center= -1.0D-14, 3.3D-14, 3.0D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.216369 5 Br pz 443 -0.216369 7 Br pz - 290 0.191679 5 Br pz 440 -0.191679 7 Br pz - 143 -0.157722 3 Br pz 368 0.157722 6 Br pz - 217 0.144081 4 Br py 517 -0.144081 8 Br py - 140 -0.139724 3 Br pz 142 0.140251 3 Br py - - Vector 111 Occ=2.000000D+00 E=-2.927700D-01 Symmetry=a2g - MO Center= 3.9D-15, -1.4D-15, -5.6D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204627 4 Br py 291 0.204627 5 Br px - 441 -0.204627 7 Br px 517 -0.204627 8 Br py - 214 0.185284 4 Br py 288 0.185284 5 Br px - 438 -0.185284 7 Br px 514 -0.185284 8 Br py - 141 -0.149797 3 Br px 142 -0.149797 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.331007D-02 Symmetry=a1g - MO Center= -6.0D-15, 2.1D-13, 4.9D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.062867 1 C s 64 1.062867 2 C s - 125 -0.361129 3 Br s 200 -0.361129 4 Br s - 275 -0.361129 5 Br s 350 -0.361129 6 Br s - 425 -0.361129 7 Br s 500 -0.361129 8 Br s - 6 0.319784 1 C s 63 0.319784 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.746037D-02 Symmetry=a2u - MO Center= -7.7D-15, 1.1D-15, -5.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.204900 1 C s 64 -1.204900 2 C s - 6 0.389833 1 C s 63 -0.389833 2 C s - 125 -0.362522 3 Br s 200 -0.362522 4 Br s - 275 -0.362522 5 Br s 350 0.362522 6 Br s - 425 0.362522 7 Br s 500 0.362522 8 Br s - - Vector 114 Occ=0.000000D+00 E=-5.632042D-02 Symmetry=eu - MO Center= -8.9D-14, -1.3D-13, 1.7D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.640430 5 Br s 425 -0.640430 7 Br s - 200 -0.511614 4 Br s 500 0.511614 8 Br s - 15 0.419500 1 C py 72 0.419500 2 C py - 292 0.349639 5 Br py 442 0.349639 7 Br py - 295 0.340542 5 Br py 445 0.340542 7 Br py - - Vector 115 Occ=0.000000D+00 E=-5.632042D-02 Symmetry=eu - MO Center= 8.8D-14, -6.3D-14, -2.6D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.665133 3 Br s 350 -0.665133 6 Br s - 200 -0.444124 4 Br s 500 0.444124 8 Br s - 14 0.419500 1 C px 71 0.419500 2 C px - 17 0.334822 1 C px 74 0.334822 2 C px - 15 -0.283375 1 C py 72 -0.283375 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.548798D-03 Symmetry=eg - MO Center= 5.6D-17, 1.9D-15, -2.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.189477 5 Br s 425 1.189477 7 Br s - 18 1.022910 1 C py 75 -1.022910 2 C py - 200 -0.984670 4 Br s 500 -0.984670 8 Br s - 17 0.735935 1 C px 74 -0.735935 2 C px - 15 0.669936 1 C py 72 -0.669936 2 C py - - Vector 117 Occ=0.000000D+00 E= 4.548798D-03 Symmetry=eg - MO Center= -3.6D-15, 1.1D-15, 4.3D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.255245 3 Br s 350 1.255245 6 Br s - 17 1.022910 1 C px 74 -1.022910 2 C px - 200 -0.804990 4 Br s 500 -0.804990 8 Br s - 18 -0.735935 1 C py 75 0.735935 2 C py - 14 0.669936 1 C px 71 -0.669936 2 C px - - Vector 118 Occ=0.000000D+00 E= 8.026859D-02 Symmetry=a2u - MO Center= 5.0D-13, -4.1D-13, -9.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.981136 1 C s 64 -4.981136 2 C s - 16 -2.782639 1 C pz 73 -2.782639 2 C pz - 19 -2.696821 1 C pz 76 -2.696821 2 C pz - 125 0.708159 3 Br s 200 0.708159 4 Br s - 275 0.708159 5 Br s 350 -0.708159 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.496936D-02 Symmetry=a1g - MO Center= -3.9D-12, 6.9D-13, 7.4D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.138203 1 C pz 76 -2.138203 2 C pz - 7 1.274882 1 C s 64 1.274882 2 C s - 219 0.506940 4 Br px 295 -0.506940 5 Br py - 445 0.506940 7 Br py 519 -0.506940 8 Br px - 124 -0.481026 3 Br s 199 -0.481026 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.857049D-02 Symmetry=eu - MO Center= 5.6D-13, 1.0D-12, 9.2D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.158674 5 Br s 425 -3.158674 7 Br s - 200 -2.202982 4 Br s 500 2.202982 8 Br s - 18 1.527734 1 C py 75 1.527734 2 C py - 15 1.461288 1 C py 72 1.461288 2 C py - 295 1.243685 5 Br py 445 1.243685 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.857049D-02 Symmetry=eu - MO Center= 3.5D-12, -1.8D-12, 3.3D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.095554 3 Br s 350 -3.095554 6 Br s - 200 -2.375430 4 Br s 500 2.375430 8 Br s - 17 1.527734 1 C px 74 1.527734 2 C px - 14 1.461288 1 C px 71 1.461288 2 C px - 219 0.973833 4 Br px 519 0.973833 8 Br px - - Vector 122 Occ=0.000000D+00 E= 1.022593D-01 Symmetry=a2u - MO Center= -1.1D-16, -1.3D-15, 2.6D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.523574 1 C pz 73 1.523574 2 C pz - 19 1.457083 1 C pz 76 1.457083 2 C pz - 7 -1.271641 1 C s 64 1.271641 2 C s - 125 -0.963593 3 Br s 200 -0.963593 4 Br s - 275 -0.963593 5 Br s 350 0.963593 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.324924D-01 Symmetry=eg - MO Center= -2.0D-12, 6.4D-14, -3.4D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.005720 3 Br s 350 2.005720 6 Br s - 17 1.892814 1 C px 74 -1.892814 2 C px - 18 -1.440415 1 C py 75 1.440415 2 C py - 200 -1.238613 4 Br s 500 -1.238613 8 Br s - 145 -0.844054 3 Br py 370 0.844054 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.324924D-01 Symmetry=eg - MO Center= -1.8D-14, 9.5D-15, -2.6D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.892814 1 C py 75 -1.892814 2 C py - 275 1.873116 5 Br s 425 1.873116 7 Br s - 200 -1.600892 4 Br s 500 -1.600892 8 Br s - 17 1.440415 1 C px 74 -1.440415 2 C px - 295 1.073062 5 Br py 445 -1.073062 7 Br py - - Vector 125 Occ=0.000000D+00 E= 1.464090D-01 Symmetry=eg - MO Center= 2.2D-13, -5.9D-14, 3.3D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.365354 1 C px 74 -4.365354 2 C px - 125 1.487203 3 Br s 350 1.487203 6 Br s - 200 -1.412929 4 Br s 500 -1.412929 8 Br s - 18 -1.379735 1 C py 75 1.379735 2 C py - 294 -0.994374 5 Br px 444 0.994374 7 Br px - - Vector 126 Occ=0.000000D+00 E= 1.464090D-01 Symmetry=eg - MO Center= 5.4D-14, 1.2D-13, 2.0D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.365354 1 C py 75 -4.365354 2 C py - 275 1.674392 5 Br s 425 1.674392 7 Br s - 17 1.379735 1 C px 74 -1.379735 2 C px - 200 -0.901519 4 Br s 500 -0.901519 8 Br s - 220 -0.807022 4 Br py 520 0.807022 8 Br py - - Vector 127 Occ=0.000000D+00 E= 1.559915D-01 Symmetry=a1g - MO Center= -5.6D-17, 1.8D-15, 2.0D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.555517 1 C pz 76 -1.555517 2 C pz - 146 -0.804389 3 Br pz 221 -0.804389 4 Br pz - 296 -0.804389 5 Br pz 371 0.804389 6 Br pz - 446 0.804389 7 Br pz 521 0.804389 8 Br pz - 7 -0.777703 1 C s 64 -0.777703 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.704215D-01 Symmetry=eu - MO Center= 9.3D-13, 8.6D-13, -5.2D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.683343 1 C py 75 2.683343 2 C py - 275 2.297462 5 Br s 425 -2.297462 7 Br s - 200 -1.685926 4 Br s 500 1.685926 8 Br s - 17 1.556056 1 C px 74 1.556056 2 C px - 296 -0.837784 5 Br pz 446 -0.837784 7 Br pz - - Vector 129 Occ=0.000000D+00 E= 1.704215D-01 Symmetry=eu - MO Center= -1.2D-13, 1.5D-13, 1.5D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.683343 1 C px 74 2.683343 2 C px - 125 2.299811 3 Br s 350 -2.299811 6 Br s - 200 -1.679511 4 Br s 500 1.679511 8 Br s - 18 -1.556056 1 C py 75 -1.556056 2 C py - 294 -0.996799 5 Br px 444 -0.996799 7 Br px - - Vector 130 Occ=0.000000D+00 E= 1.824409D-01 Symmetry=a1g - MO Center= -2.7D-13, -4.5D-13, 2.6D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.496948 1 C s 64 2.496948 2 C s - 125 -0.895975 3 Br s 200 -0.895975 4 Br s - 275 -0.895975 5 Br s 350 -0.895975 6 Br s - 425 -0.895975 7 Br s 500 -0.895975 8 Br s - 219 0.630913 4 Br px 295 -0.630913 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.864484D-01 Symmetry=a2u - MO Center= 6.3D-13, -4.9D-13, -7.6D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.722553 1 C s 64 -9.722553 2 C s - 16 -6.017929 1 C pz 73 -6.017929 2 C pz - 32 1.828162 1 C d 0 89 -1.828162 2 C d 0 - 19 -1.086308 1 C pz 76 -1.086308 2 C pz - 6 0.796572 1 C s 63 -0.796572 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.907639D-01 Symmetry=eu - MO Center= 1.5D-13, 1.4D-13, -8.1D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.617457 1 C py 75 0.617457 2 C py - 296 0.583221 5 Br pz 446 0.583221 7 Br pz - 144 -0.580140 3 Br px 369 -0.580140 6 Br px - 293 -0.554107 5 Br pz 443 -0.554107 7 Br pz - 275 0.541488 5 Br s 425 -0.541488 7 Br s - - Vector 133 Occ=0.000000D+00 E= 1.907639D-01 Symmetry=eu - MO Center= -1.3D-13, -1.4D-13, -1.6D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 0.714921 5 Br px 444 0.714921 7 Br px - 17 -0.617457 1 C px 74 -0.617457 2 C px - 220 -0.615995 4 Br py 520 -0.615995 8 Br py - 146 -0.601774 3 Br pz 371 -0.601774 6 Br pz - 143 0.571733 3 Br pz 368 0.571733 6 Br pz - - Vector 134 Occ=0.000000D+00 E= 2.009525D-01 Symmetry=eg - MO Center= -3.1D-12, -6.4D-12, -4.4D-13, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.561773 1 C px 74 -2.561773 2 C px - 14 -0.827683 1 C px 71 0.827683 2 C px - 291 -0.521181 5 Br px 441 0.521181 7 Br px - 18 -0.434593 1 C py 75 0.434593 2 C py - 200 -0.376995 4 Br s 500 -0.376995 8 Br s - - Vector 135 Occ=0.000000D+00 E= 2.009525D-01 Symmetry=eg - MO Center= 1.0D-14, -3.9D-15, 3.9D-14, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.561773 1 C py 75 -2.561773 2 C py - 15 -0.827683 1 C py 72 0.827683 2 C py - 217 -0.472005 4 Br py 517 0.472005 8 Br py - 17 0.434593 1 C px 74 -0.434593 2 C px - 275 0.412901 5 Br s 425 0.412901 7 Br s - - Vector 136 Occ=0.000000D+00 E= 2.010274D-01 Symmetry=a1u - MO Center= 1.2D-12, 7.0D-12, -8.6D-16, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.790802 4 Br py 294 0.790802 5 Br px - 444 0.790802 7 Br px 520 0.790802 8 Br py - 144 -0.578907 3 Br px 145 -0.578907 3 Br py - 369 -0.578907 6 Br px 370 -0.578907 6 Br py - 217 -0.495136 4 Br py 291 -0.495136 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.080798D-01 Symmetry=a2u - MO Center= 2.1D-12, -5.9D-13, 3.3D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.140948 1 C s 64 -3.140948 2 C s - 125 -1.899114 3 Br s 200 -1.899114 4 Br s - 275 -1.899114 5 Br s 350 1.899114 6 Br s - 425 1.899114 7 Br s 500 1.899114 8 Br s - 16 1.637432 1 C pz 73 1.637432 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.109534D-01 Symmetry=eu - MO Center= -3.3D-12, -1.2D-12, -1.1D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.162383 5 Br s 425 2.162383 7 Br s - 200 2.026787 4 Br s 500 -2.026787 8 Br s - 15 -1.066269 1 C py 72 -1.066269 2 C py - 14 -0.953059 1 C px 71 -0.953059 2 C px - 18 -0.742546 1 C py 75 -0.742546 2 C py - - Vector 139 Occ=0.000000D+00 E= 2.109534D-01 Symmetry=eu - MO Center= -4.1D-14, -3.0D-13, 5.6D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.418619 3 Br s 350 -2.418619 6 Br s - 200 -1.326739 4 Br s 500 1.326739 8 Br s - 275 -1.091880 5 Br s 425 1.091880 7 Br s - 14 1.066269 1 C px 71 1.066269 2 C px - 15 -0.953059 1 C py 72 -0.953059 2 C py - - Vector 140 Occ=0.000000D+00 E= 2.337171D-01 Symmetry=eg - MO Center= 3.7D-14, 1.2D-12, 1.4D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.902505 3 Br s 350 2.902505 6 Br s - 200 -1.874099 4 Br s 500 -1.874099 8 Br s - 14 1.693147 1 C px 71 -1.693147 2 C px - 17 1.338919 1 C px 74 -1.338919 2 C px - 15 -1.205530 1 C py 72 1.205530 2 C py - - Vector 141 Occ=0.000000D+00 E= 2.337171D-01 Symmetry=eg - MO Center= 7.0D-13, -1.7D-13, 6.4D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.757773 5 Br s 425 2.757773 7 Br s - 200 -2.269513 4 Br s 500 -2.269513 8 Br s - 15 1.693147 1 C py 72 -1.693147 2 C py - 18 1.338919 1 C py 75 -1.338919 2 C py - 14 1.205530 1 C px 71 -1.205530 2 C px - - Vector 142 Occ=0.000000D+00 E= 2.359435D-01 Symmetry=a1g - MO Center= -8.4D-13, 2.4D-13, -2.3D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.632588 1 C s 64 6.632588 2 C s - 125 -2.733140 3 Br s 200 -2.733140 4 Br s - 275 -2.733140 5 Br s 350 -2.733140 6 Br s - 425 -2.733140 7 Br s 500 -2.733140 8 Br s - 19 1.992780 1 C pz 76 -1.992780 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.378038D-01 Symmetry=eg - MO Center= 2.0D-12, 4.5D-13, -1.6D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.039543 4 Br s 500 2.039543 8 Br s - 14 -1.233764 1 C px 71 1.233764 2 C px - 17 -1.150200 1 C px 74 1.150200 2 C px - 219 -1.084016 4 Br px 519 1.084016 8 Br px - 125 -1.037990 3 Br s 350 -1.037990 6 Br s - - Vector 144 Occ=0.000000D+00 E= 2.378038D-01 Symmetry=eg - MO Center= 6.7D-14, 4.7D-13, 3.1D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.776815 5 Br s 425 -1.776815 7 Br s - 125 1.755778 3 Br s 350 1.755778 6 Br s - 15 -1.233764 1 C py 72 1.233764 2 C py - 18 -1.150200 1 C py 75 1.150200 2 C py - 295 -1.002268 5 Br py 445 1.002268 7 Br py - - Vector 145 Occ=0.000000D+00 E= 2.393296D-01 Symmetry=a2g - MO Center= -2.0D-13, 2.4D-13, 1.1D-15, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.049559 4 Br py 294 1.049559 5 Br px - 444 -1.049559 7 Br px 520 -1.049559 8 Br py - 144 -0.768331 3 Br px 145 -0.768331 3 Br py - 369 0.768331 6 Br px 370 0.768331 6 Br py - 217 -0.507708 4 Br py 291 -0.507708 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.434321D-01 Symmetry=eu - MO Center= -6.3D-13, -1.5D-12, 1.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.877783 1 C px 71 0.877783 2 C px - 125 0.628604 3 Br s 350 -0.628604 6 Br s - 200 -0.515923 4 Br s 500 0.515923 8 Br s - 15 -0.403312 1 C py 72 -0.403312 2 C py - 312 -0.340074 5 Br d -2 462 0.340074 7 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.434321D-01 Symmetry=eu - MO Center= 1.4D-13, 6.1D-13, -1.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.877783 1 C py 72 0.877783 2 C py - 275 0.660793 5 Br s 425 -0.660793 7 Br s - 200 -0.427981 4 Br s 500 0.427981 8 Br s - 14 0.403312 1 C px 71 0.403312 2 C px - 166 -0.350122 3 Br d 2 391 0.350122 6 Br d 2 - - Vector 148 Occ=0.000000D+00 E= 2.766384D-01 Symmetry=a2u - MO Center= -5.3D-13, -4.4D-13, -2.3D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.267653 1 C s 64 -6.267653 2 C s - 19 -4.749244 1 C pz 76 -4.749244 2 C pz - 146 1.064089 3 Br pz 221 1.064089 4 Br pz - 296 1.064089 5 Br pz 371 1.064089 6 Br pz - 446 1.064089 7 Br pz 521 1.064089 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.914391D-01 Symmetry=a1u - MO Center= -5.5D-14, -1.7D-13, -3.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366089 4 Br d -1 315 -0.366089 5 Br d 1 - 465 0.366089 7 Br d 1 538 -0.366089 8 Br d -1 - 163 -0.267996 3 Br d -1 165 0.267996 3 Br d 1 - 388 0.267996 6 Br d -1 390 -0.267996 6 Br d 1 - 240 0.098093 4 Br d 1 313 -0.098093 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.333760D-01 Symmetry=a1g - MO Center= -3.6D-13, -1.1D-13, -3.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.002778 1 C s 64 1.002778 2 C s - 19 0.496694 1 C pz 76 -0.496694 2 C pz - 125 -0.379010 3 Br s 200 -0.379010 4 Br s - 275 -0.379010 5 Br s 350 -0.379010 6 Br s - 425 -0.379010 7 Br s 500 -0.379010 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.623517D-01 Symmetry=eg - MO Center= -2.9D-12, -2.4D-12, -5.3D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.534811 1 C px 74 -3.534811 2 C px - 200 -1.865697 4 Br s 500 -1.865697 8 Br s - 125 1.444861 3 Br s 350 1.444861 6 Br s - 294 -0.555502 5 Br px 444 0.555502 7 Br px - 216 0.530621 4 Br px 516 -0.530621 8 Br px - - Vector 152 Occ=0.000000D+00 E= 3.623517D-01 Symmetry=eg - MO Center= 1.3D-13, -3.9D-14, 2.3D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.534811 1 C py 75 -3.534811 2 C py - 275 1.911351 5 Br s 425 1.911351 7 Br s - 125 -1.320130 3 Br s 350 -1.320130 6 Br s - 200 -0.591222 4 Br s 500 -0.591222 8 Br s - 292 0.544301 5 Br py 442 -0.544301 7 Br py - - Vector 153 Occ=0.000000D+00 E= 3.746596D-01 Symmetry=eu - MO Center= 1.9D-12, -2.2D-13, 1.3D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.561991 5 Br s 425 -0.561991 7 Br s - 200 -0.422284 4 Br s 500 0.422284 8 Br s - 316 -0.415750 5 Br d 2 466 0.415750 7 Br d 2 - 15 0.407608 1 C py 72 0.407608 2 C py - 241 -0.308750 4 Br d 2 541 0.308750 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.746596D-01 Symmetry=eu - MO Center= 6.3D-13, 2.8D-12, 4.0D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.568272 3 Br s 350 -0.568272 6 Br s - 162 -0.487891 3 Br d -2 387 0.487891 6 Br d -2 - 14 0.407608 1 C px 71 0.407608 2 C px - 200 -0.405125 4 Br s 500 0.405125 8 Br s - 241 -0.306674 4 Br d 2 541 0.306674 8 Br d 2 - - Vector 155 Occ=0.000000D+00 E= 4.460214D-01 Symmetry=a2g - MO Center= -1.1D-12, -4.3D-13, 1.7D-15, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.363559 4 Br d -1 315 -0.363559 5 Br d 1 - 465 -0.363559 7 Br d 1 538 0.363559 8 Br d -1 - 163 -0.266144 3 Br d -1 165 0.266144 3 Br d 1 - 388 -0.266144 6 Br d -1 390 0.266144 6 Br d 1 - 166 -0.183203 3 Br d 2 391 -0.183203 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.593551D-01 Symmetry=eg - MO Center= 9.8D-14, -2.0D-14, 3.1D-15, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.672098 3 Br s 350 2.672098 6 Br s - 200 -2.424311 4 Br s 500 -2.424311 8 Br s - 14 1.439063 1 C px 71 -1.439063 2 C px - 124 -1.219332 3 Br s 349 -1.219332 6 Br s - 199 1.106261 4 Br s 499 1.106261 8 Br s - - Vector 157 Occ=0.000000D+00 E= 4.593551D-01 Symmetry=eg - MO Center= 1.7D-12, 2.7D-12, -2.8D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.942413 5 Br s 425 2.942413 7 Br s - 200 -1.685796 4 Br s 500 -1.685796 8 Br s - 15 1.439063 1 C py 72 -1.439063 2 C py - 274 -1.342682 5 Br s 424 -1.342682 7 Br s - 125 -1.256617 3 Br s 350 -1.256617 6 Br s - - Vector 158 Occ=0.000000D+00 E= 4.638346D-01 Symmetry=eu - MO Center= -9.6D-13, 1.2D-13, 5.7D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.806473 3 Br s 350 -4.806473 6 Br s - 200 -3.679829 4 Br s 500 3.679829 8 Br s - 14 2.758953 1 C px 71 2.758953 2 C px - 124 -1.475870 3 Br s 349 1.475870 6 Br s - 15 -1.463869 1 C py 72 -1.463869 2 C py - - Vector 159 Occ=0.000000D+00 E= 4.638346D-01 Symmetry=eu - MO Center= 2.4D-13, -7.3D-13, 2.2D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.899569 5 Br s 425 -4.899569 7 Br s - 200 -3.425486 4 Br s 500 3.425486 8 Br s - 15 2.758953 1 C py 72 2.758953 2 C py - 292 1.884300 5 Br py 442 1.884300 7 Br py - 274 -1.504456 5 Br s 424 1.504456 7 Br s - - Vector 160 Occ=0.000000D+00 E= 4.768644D-01 Symmetry=a2u - MO Center= -7.7D-13, -1.9D-12, -1.8D-15, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.388490 1 C s 64 -11.388490 2 C s - 125 -3.691641 3 Br s 200 -3.691641 4 Br s - 275 -3.691641 5 Br s 350 3.691641 6 Br s - 425 3.691641 7 Br s 500 3.691641 8 Br s - 124 1.264989 3 Br s 199 1.264989 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.879979D-01 Symmetry=eu - MO Center= 1.8D-13, -6.3D-14, 2.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.905212 4 Br s 500 -1.905212 8 Br s - 275 -1.774302 5 Br s 425 1.774302 7 Br s - 17 -0.946351 1 C px 74 -0.946351 2 C px - 216 -0.936023 4 Br px 516 -0.936023 8 Br px - 292 -0.885132 5 Br py 442 -0.885132 7 Br py - - Vector 162 Occ=0.000000D+00 E= 4.879979D-01 Symmetry=eu - MO Center= 1.1D-12, 8.5D-13, 3.7D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.124369 3 Br s 350 -2.124369 6 Br s - 275 -1.175556 5 Br s 425 1.175556 7 Br s - 18 -0.946351 1 C py 75 -0.946351 2 C py - 200 -0.948813 4 Br s 500 0.948813 8 Br s - 17 0.836488 1 C px 74 0.836488 2 C px - - Vector 163 Occ=0.000000D+00 E= 5.078711D-01 Symmetry=a1g - MO Center= 4.4D-13, -9.4D-13, 1.0D-13, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.885623 1 C s 64 4.885623 2 C s - 19 4.802096 1 C pz 76 -4.802096 2 C pz - 125 -1.939983 3 Br s 200 -1.939983 4 Br s - 275 -1.939983 5 Br s 350 -1.939983 6 Br s - 425 -1.939983 7 Br s 500 -1.939983 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.306020D-01 Symmetry=eg - MO Center= -8.2D-13, -3.4D-12, -3.2D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.392557 1 C px 74 -8.392557 2 C px - 18 -3.906270 1 C py 75 3.906270 2 C py - 125 3.703437 3 Br s 350 3.703437 6 Br s - 200 -3.021646 4 Br s 500 -3.021646 8 Br s - 294 -1.235004 5 Br px 444 1.235004 7 Br px - - Vector 165 Occ=0.000000D+00 E= 5.306020D-01 Symmetry=eg - MO Center= -3.2D-12, 2.5D-12, 1.1D-12, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.392557 1 C py 75 -8.392557 2 C py - 17 3.906270 1 C px 74 -3.906270 2 C px - 275 3.882728 5 Br s 425 3.882728 7 Br s - 200 -2.531812 4 Br s 500 -2.531812 8 Br s - 125 -1.350916 3 Br s 350 -1.350916 6 Br s - - Vector 166 Occ=0.000000D+00 E= 5.345709D-01 Symmetry=a1g - MO Center= 3.1D-12, -4.1D-13, 2.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.577747 1 C s 64 4.577747 2 C s - 19 -2.687120 1 C pz 76 2.687120 2 C pz - 6 -1.733803 1 C s 63 -1.733803 2 C s - 16 1.387936 1 C pz 73 -1.387936 2 C pz - 125 -1.323551 3 Br s 200 -1.323551 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.391857D-01 Symmetry=a1u - MO Center= 6.5D-12, 4.5D-12, -3.2D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.545388 4 Br py 294 0.545388 5 Br px - 444 0.545388 7 Br px 520 0.545388 8 Br py - 166 -0.460630 3 Br d 2 391 0.460630 6 Br d 2 - 144 -0.399252 3 Br px 145 -0.399252 3 Br py - 237 -0.398917 4 Br d -2 312 0.398917 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.421863D-01 Symmetry=eg - MO Center= -1.6D-14, -1.7D-12, 7.4D-14, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.138274 1 C px 74 -5.138274 2 C px - 200 -2.458827 4 Br s 500 -2.458827 8 Br s - 125 2.010009 3 Br s 350 2.010009 6 Br s - 221 -0.913562 4 Br pz 521 0.913562 8 Br pz - 146 0.746806 3 Br pz 371 -0.746806 6 Br pz - - Vector 169 Occ=0.000000D+00 E= 5.421863D-01 Symmetry=eg - MO Center= -1.8D-12, 4.1D-13, -4.3D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.138274 1 C py 75 -5.138274 2 C py - 275 2.580084 5 Br s 425 2.580084 7 Br s - 125 -1.678730 3 Br s 350 -1.678730 6 Br s - 296 0.958614 5 Br pz 446 -0.958614 7 Br pz - 200 -0.901354 4 Br s 500 -0.901354 8 Br s - - Vector 170 Occ=0.000000D+00 E= 5.558509D-01 Symmetry=eu - MO Center= -3.1D-11, -1.2D-11, -8.1D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 10.228690 4 Br s 500 -10.228690 8 Br s - 275 -7.339429 5 Br s 425 7.339429 7 Br s - 17 -4.729532 1 C px 74 -4.729532 2 C px - 14 -4.480171 1 C px 71 -4.480171 2 C px - 216 -3.672419 4 Br px 516 -3.672419 8 Br px - - Vector 171 Occ=0.000000D+00 E= 5.558509D-01 Symmetry=eu - MO Center= -4.3D-13, 2.4D-12, 5.3D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.142958 3 Br s 350 -10.142958 6 Br s - 275 -7.573652 5 Br s 425 7.573652 7 Br s - 18 -4.729532 1 C py 75 -4.729532 2 C py - 15 -4.480171 1 C py 72 -4.480171 2 C py - 141 2.706194 3 Br px 366 2.706194 6 Br px - - Vector 172 Occ=0.000000D+00 E= 5.580353D-01 Symmetry=a2g - MO Center= 5.1D-12, -1.0D-11, 3.5D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.833975 4 Br py 294 0.833975 5 Br px - 444 -0.833975 7 Br px 520 -0.833975 8 Br py - 144 -0.610512 3 Br px 145 -0.610512 3 Br py - 369 0.610512 6 Br px 370 0.610512 6 Br py - 166 -0.449207 3 Br d 2 391 -0.449207 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.667580D-01 Symmetry=a2u - MO Center= -1.1D-12, -3.2D-13, -2.1D-12, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.654116 1 C s 64 -16.654116 2 C s - 19 -8.150132 1 C pz 76 -8.150132 2 C pz - 16 -7.211377 1 C pz 73 -7.211377 2 C pz - 125 2.417620 3 Br s 200 2.417620 4 Br s - 275 2.417620 5 Br s 350 -2.417620 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.019562D-01 Symmetry=eg - MO Center= -9.5D-12, 6.4D-12, 1.0D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.889206 4 Br s 500 -5.889206 8 Br s - 125 5.687915 3 Br s 350 5.687915 6 Br s - 14 4.106065 1 C px 71 -4.106065 2 C px - 17 3.424419 1 C px 74 -3.424419 2 C px - 199 1.934025 4 Br s 499 1.934025 8 Br s - - Vector 175 Occ=0.000000D+00 E= 6.019562D-01 Symmetry=eg - MO Center= -3.3D-12, 2.8D-12, -5.9D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.684053 5 Br s 425 6.684053 7 Br s - 15 4.106065 1 C py 72 -4.106065 2 C py - 125 -3.516350 3 Br s 350 -3.516350 6 Br s - 18 3.424419 1 C py 75 -3.424419 2 C py - 200 -3.167704 4 Br s 500 -3.167704 8 Br s - - Vector 176 Occ=0.000000D+00 E= 6.169785D-01 Symmetry=a2u - MO Center= 1.9D-11, 1.3D-12, -5.3D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.963345 1 C pz 73 4.963345 2 C pz - 7 3.436304 1 C s 64 -3.436304 2 C s - 125 -3.009656 3 Br s 200 -3.009656 4 Br s - 275 -3.009656 5 Br s 350 3.009656 6 Br s - 425 3.009656 7 Br s 500 3.009656 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.170937D-01 Symmetry=eu - MO Center= 2.2D-12, 1.2D-12, 4.0D-12, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.136194 1 C px 74 5.136194 2 C px - 200 -3.759369 4 Br s 500 3.759369 8 Br s - 275 2.187976 5 Br s 425 -2.187976 7 Br s - 18 1.911087 1 C py 75 1.911087 2 C py - 14 -1.719057 1 C px 71 -1.719057 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.170937D-01 Symmetry=eu - MO Center= 2.5D-14, 7.6D-13, 7.4D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.136194 1 C py 75 5.136194 2 C py - 125 -3.433701 3 Br s 350 3.433701 6 Br s - 275 3.077717 5 Br s 425 -3.077717 7 Br s - 17 -1.911087 1 C px 74 -1.911087 2 C px - 15 -1.719057 1 C py 72 -1.719057 2 C py - - Vector 179 Occ=0.000000D+00 E= 6.268584D-01 Symmetry=a1g - MO Center= 1.4D-11, 7.9D-12, -7.2D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.462486 1 C s 64 10.462486 2 C s - 125 -4.156186 3 Br s 200 -4.156186 4 Br s - 275 -4.156186 5 Br s 350 -4.156186 6 Br s - 425 -4.156186 7 Br s 500 -4.156186 8 Br s - 16 2.174501 1 C pz 73 -2.174501 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.461243D-01 Symmetry=a2u - MO Center= -1.2D-13, -3.0D-12, 8.6D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.875247 1 C s 64 -17.875247 2 C s - 16 -5.527445 1 C pz 73 -5.527445 2 C pz - 125 -2.428503 3 Br s 200 -2.428503 4 Br s - 275 -2.428503 5 Br s 350 2.428503 6 Br s - 425 2.428503 7 Br s 500 2.428503 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.200947D-01 Symmetry=eu - MO Center= 8.4D-12, 4.7D-12, 8.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.598338 1 C px 74 0.598338 2 C px - 18 0.540244 1 C py 75 0.540244 2 C py - 200 -0.461124 4 Br s 500 0.461124 8 Br s - 199 0.442250 4 Br s 499 -0.442250 8 Br s - 275 0.434733 5 Br s 425 -0.434733 7 Br s - - Vector 182 Occ=0.000000D+00 E= 7.200947D-01 Symmetry=eu - MO Center= -5.5D-12, 1.8D-11, 3.5D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.598338 1 C py 75 0.598338 2 C py - 17 -0.540244 1 C px 74 -0.540244 2 C px - 125 -0.517223 3 Br s 350 0.517223 6 Br s - 124 0.496053 3 Br s 349 -0.496053 6 Br s - 164 -0.448994 3 Br d 0 389 0.448994 6 Br d 0 - - Vector 183 Occ=0.000000D+00 E= 7.210821D-01 Symmetry=eg - MO Center= -7.2D-12, -1.8D-11, -2.8D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.675667 4 Br s 500 3.675667 8 Br s - 125 -2.545933 3 Br s 350 -2.545933 6 Br s - 14 -1.962731 1 C px 71 1.962731 2 C px - 33 1.872500 1 C d 1 90 1.872500 2 C d 1 - 216 -1.778146 4 Br px 516 1.778146 8 Br px - - Vector 184 Occ=0.000000D+00 E= 7.210821D-01 Symmetry=eg - MO Center= 4.6D-12, -3.5D-12, -9.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.592042 5 Br s 425 3.592042 7 Br s - 125 -2.774400 3 Br s 350 -2.774400 6 Br s - 15 1.962731 1 C py 72 -1.962731 2 C py - 31 1.872500 1 C d -1 88 1.872500 2 C d -1 - 292 1.735387 5 Br py 442 -1.735387 7 Br py - - Vector 185 Occ=0.000000D+00 E= 7.402211D-01 Symmetry=a2u - MO Center= -8.2D-14, -5.4D-13, -1.1D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.874125 1 C s 64 -4.874125 2 C s - 16 -3.905742 1 C pz 73 -3.905742 2 C pz - 32 2.294525 1 C d 0 89 -2.294525 2 C d 0 - 6 2.121195 1 C s 63 -2.121195 2 C s - 19 -0.720812 1 C pz 76 -0.720812 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.497921D-01 Symmetry=a1g - MO Center= 1.5D-12, 4.7D-13, 1.1D-11, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.643509 1 C s 64 4.643509 2 C s - 125 -1.881024 3 Br s 200 -1.881024 4 Br s - 275 -1.881024 5 Br s 350 -1.881024 6 Br s - 425 -1.881024 7 Br s 500 -1.881024 8 Br s - 32 -1.493809 1 C d 0 89 -1.493809 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.935866D-01 Symmetry=eu - MO Center= -4.3D-15, 8.3D-14, 4.7D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.485695 4 Br s 500 -2.485695 8 Br s - 14 -2.237432 1 C px 71 -2.237432 2 C px - 17 -1.332136 1 C px 74 -1.332136 2 C px - 275 -1.304566 5 Br s 425 1.304566 7 Br s - 216 -1.287833 4 Br px 516 -1.287833 8 Br px - - Vector 188 Occ=0.000000D+00 E= 7.935866D-01 Symmetry=eu - MO Center= 4.2D-13, 6.8D-13, -2.0D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.237432 1 C py 72 2.237432 2 C py - 125 -2.188308 3 Br s 350 2.188308 6 Br s - 275 2.117042 5 Br s 425 -2.117042 7 Br s - 18 1.332136 1 C py 75 1.332136 2 C py - 31 1.087163 1 C d -1 88 -1.087163 2 C d -1 - - Vector 189 Occ=0.000000D+00 E= 8.262523D-01 Symmetry=eg - MO Center= 2.4D-13, -2.8D-14, 5.8D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.927916 4 Br s 500 -2.927916 8 Br s - 14 2.904519 1 C px 71 -2.904519 2 C px - 125 2.663291 3 Br s 350 2.663291 6 Br s - 17 2.599217 1 C px 74 -2.599217 2 C px - 216 1.516844 4 Br px 516 -1.516844 8 Br px - - Vector 190 Occ=0.000000D+00 E= 8.262523D-01 Symmetry=eg - MO Center= -4.0D-13, -8.3D-13, 2.4D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.228085 5 Br s 425 3.228085 7 Br s - 15 2.904519 1 C py 72 -2.904519 2 C py - 18 2.599217 1 C py 75 -2.599217 2 C py - 125 -1.843214 3 Br s 350 -1.843214 6 Br s - 292 1.701838 5 Br py 442 -1.701838 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.728494D-01 Symmetry=a2u - MO Center= -1.3D-14, 6.2D-13, 2.9D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.676086 1 C pz 73 10.676086 2 C pz - 7 -8.812977 1 C s 64 8.812977 2 C s - 32 -3.236194 1 C d 0 89 3.236194 2 C d 0 - 6 -2.721321 1 C s 63 2.721321 2 C s - 19 2.404651 1 C pz 76 2.404651 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.899823D-01 Symmetry=a1g - MO Center= 1.7D-13, 1.1D-13, 1.2D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.258124 1 C s 64 2.258124 2 C s - 19 1.351333 1 C pz 76 -1.351333 2 C pz - 16 1.121717 1 C pz 73 -1.121717 2 C pz - 125 -0.992858 3 Br s 200 -0.992858 4 Br s - 275 -0.992858 5 Br s 350 -0.992858 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.931850D-01 Symmetry=a1u - MO Center= -3.0D-13, -2.0D-13, -6.8D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.595630 4 Br py 291 0.595630 5 Br px - 441 0.595630 7 Br px 517 0.595630 8 Br py - 214 -0.530472 4 Br py 288 -0.530472 5 Br px - 438 -0.530472 7 Br px 514 -0.530472 8 Br py - 141 -0.436032 3 Br px 142 -0.436032 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.065368D-01 Symmetry=eu - MO Center= 7.2D-13, 1.3D-12, -4.3D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.832107 3 Br s 350 -1.832107 6 Br s - 30 1.398910 1 C d -2 87 -1.398910 2 C d -2 - 14 1.321665 1 C px 71 1.321665 2 C px - 200 -1.230158 4 Br s 500 1.230158 8 Br s - 143 -0.904905 3 Br pz 368 -0.904905 6 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.065368D-01 Symmetry=eu - MO Center= 1.7D-13, -4.9D-14, -3.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.767999 5 Br s 425 -1.767999 7 Br s - 34 1.398910 1 C d 2 91 -1.398910 2 C d 2 - 200 -1.405302 4 Br s 500 1.405302 8 Br s - 15 1.321665 1 C py 72 1.321665 2 C py - 14 0.884848 1 C px 71 0.884848 2 C px - - Vector 196 Occ=0.000000D+00 E= 9.084526D-01 Symmetry=eg - MO Center= 8.5D-13, -1.6D-13, 1.4D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.504121 1 C py 75 -1.504121 2 C py - 217 0.864261 4 Br py 517 -0.864261 8 Br py - 214 -0.809720 4 Br py 514 0.809720 8 Br py - 143 0.625116 3 Br pz 368 -0.625116 6 Br pz - 17 -0.576565 1 C px 74 0.576565 2 C px - - Vector 197 Occ=0.000000D+00 E= 9.084526D-01 Symmetry=eg - MO Center= -7.6D-13, -1.2D-12, 2.3D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.504121 1 C px 74 -1.504121 2 C px - 218 0.680702 4 Br pz 291 0.684075 5 Br px - 441 -0.684075 7 Br px 518 -0.680702 8 Br pz - 288 -0.622181 5 Br px 438 0.622181 7 Br px - 142 0.610773 3 Br py 367 -0.610773 6 Br py - - Vector 198 Occ=0.000000D+00 E= 9.314654D-01 Symmetry=eu - MO Center= -4.4D-14, 7.5D-14, 1.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.718550 5 Br s 425 -0.718550 7 Br s - 200 -0.577487 4 Br s 290 -0.575304 5 Br pz - 440 -0.575304 7 Br pz 500 0.577487 8 Br s - 293 0.564251 5 Br pz 443 0.564251 7 Br pz - 15 0.500572 1 C py 72 0.500572 2 C py - - Vector 199 Occ=0.000000D+00 E= 9.314654D-01 Symmetry=eu - MO Center= -3.5D-13, 4.8D-13, 7.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.748268 3 Br s 350 -0.748268 6 Br s - 140 -0.599097 3 Br pz 365 -0.599097 6 Br pz - 143 0.587587 3 Br pz 368 0.587587 6 Br pz - 14 0.500572 1 C px 71 0.500572 2 C px - 200 -0.496298 4 Br s 500 0.496298 8 Br s - - Vector 200 Occ=0.000000D+00 E= 9.481751D-01 Symmetry=a2u - MO Center= -4.2D-13, -1.2D-13, -1.5D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.369084 1 C pz 73 18.369084 2 C pz - 7 -15.387308 1 C s 64 15.387308 2 C s - 32 -5.539278 1 C d 0 89 5.539278 2 C d 0 - 6 -5.490121 1 C s 63 5.490121 2 C s - 216 2.437154 4 Br px 292 -2.437154 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.520133D-01 Symmetry=a1g - MO Center= 3.1D-13, 4.7D-16, 2.4D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.788511 1 C s 64 2.788511 2 C s - 16 1.602896 1 C pz 73 -1.602896 2 C pz - 6 1.580425 1 C s 63 1.580425 2 C s - 125 -1.223588 3 Br s 200 -1.223588 4 Br s - 275 -1.223588 5 Br s 350 -1.223588 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.530306D-01 Symmetry=eg - MO Center= 1.8D-13, -5.1D-13, -1.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.597806 1 C px 71 -6.597806 2 C px - 17 -4.961496 1 C px 74 4.961496 2 C px - 33 1.635966 1 C d 1 90 1.635966 2 C d 1 - 216 1.639219 4 Br px 516 -1.639219 8 Br px - 30 1.487274 1 C d -2 87 1.487274 2 C d -2 - - Vector 203 Occ=0.000000D+00 E= 9.530306D-01 Symmetry=eg - MO Center= 2.5D-14, 1.7D-13, 5.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.597806 1 C py 72 -6.597806 2 C py - 18 -4.961496 1 C py 75 4.961496 2 C py - 292 1.688990 5 Br py 442 -1.688990 7 Br py - 31 -1.635966 1 C d -1 88 -1.635966 2 C d -1 - 293 -1.548184 5 Br pz 443 1.548184 7 Br pz - - Vector 204 Occ=0.000000D+00 E= 1.004492D+00 Symmetry=eg - MO Center= -3.8D-13, -3.9D-13, -2.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.259954 1 C px 74 -1.259954 2 C px - 291 -0.809890 5 Br px 441 0.809890 7 Br px - 14 -0.650480 1 C px 71 0.650480 2 C px - 288 0.607507 5 Br px 438 -0.607507 7 Br px - 141 -0.601622 3 Br px 366 0.601622 6 Br px - - Vector 205 Occ=0.000000D+00 E= 1.004492D+00 Symmetry=eg - MO Center= -4.5D-13, 2.2D-13, 4.5D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.259954 1 C py 75 -1.259954 2 C py - 217 -0.773344 4 Br py 517 0.773344 8 Br py - 142 -0.674713 3 Br py 367 0.674713 6 Br py - 15 -0.650480 1 C py 72 0.650480 2 C py - 214 0.574737 4 Br py 514 -0.574737 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.024332D+00 Symmetry=a1u - MO Center= -5.0D-14, -6.8D-14, -1.5D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.493552 4 Br py 291 0.493552 5 Br px - 441 0.493552 7 Br px 517 0.493552 8 Br py - 214 -0.418705 4 Br py 288 -0.418705 5 Br px - 438 -0.418705 7 Br px 514 -0.418705 8 Br py - 141 -0.361305 3 Br px 142 -0.361305 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.041632D+00 Symmetry=a2g - MO Center= -2.2D-13, -2.3D-13, 9.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.632384 4 Br py 291 0.632384 5 Br px - 441 -0.632384 7 Br px 517 -0.632384 8 Br py - 214 -0.550450 4 Br py 288 -0.550450 5 Br px - 438 0.550450 7 Br px 514 0.550450 8 Br py - 141 -0.462937 3 Br px 142 -0.462937 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.048575D+00 Symmetry=eu - MO Center= 1.7D-13, -5.1D-14, 2.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.575925 1 C py 72 1.575925 2 C py - 14 1.511494 1 C px 71 1.511494 2 C px - 292 1.446643 5 Br py 442 1.446643 7 Br py - 216 1.414655 4 Br px 516 1.414655 8 Br px - 275 1.367396 5 Br s 425 -1.367396 7 Br s - - Vector 209 Occ=0.000000D+00 E= 1.048575D+00 Symmetry=eu - MO Center= -9.0D-14, 2.9D-14, 4.4D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.575925 1 C px 71 1.575925 2 C px - 125 1.560135 3 Br s 350 -1.560135 6 Br s - 15 -1.511494 1 C py 72 -1.511494 2 C py - 141 1.184580 3 Br px 142 -1.190463 3 Br py - 366 1.184580 6 Br px 367 -1.190463 6 Br py - - Vector 210 Occ=0.000000D+00 E= 1.068667D+00 Symmetry=eg - MO Center= 5.6D-13, -2.6D-13, -6.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.200968 1 C px 71 -2.200968 2 C px - 15 -2.146462 1 C py 72 2.146462 2 C py - 125 1.807879 3 Br s 350 1.807879 6 Br s - 141 1.334893 3 Br px 142 -1.331795 3 Br py - 366 -1.334893 6 Br px 367 1.331795 6 Br py - - Vector 211 Occ=0.000000D+00 E= 1.068667D+00 Symmetry=eg - MO Center= -2.0D-12, 2.2D-14, -1.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.200968 1 C py 72 -2.200968 2 C py - 14 2.146462 1 C px 71 -2.146462 2 C px - 275 1.577002 5 Br s 425 1.577002 7 Br s - 292 1.566660 5 Br py 442 -1.566660 7 Br py - 200 -1.554336 4 Br s 500 -1.554336 8 Br s - - Vector 212 Occ=0.000000D+00 E= 1.074502D+00 Symmetry=a1u - MO Center= -5.9D-13, -1.9D-12, -7.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.385911 4 Br py 291 -0.385911 5 Br px - 441 -0.385911 7 Br px 517 -0.385911 8 Br py - 214 0.362912 4 Br py 288 0.362912 5 Br px - 438 0.362912 7 Br px 514 0.362912 8 Br py - 141 0.282506 3 Br px 142 0.282506 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.078617D+00 Symmetry=eu - MO Center= 1.2D-12, -6.1D-13, 1.5D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.584119 1 C px 71 2.584119 2 C px - 200 -2.357830 4 Br s 500 2.357830 8 Br s - 216 1.569446 4 Br px 275 1.562825 5 Br s - 425 -1.562825 7 Br s 516 1.569446 8 Br px - 15 1.240765 1 C py 72 1.240765 2 C py - - Vector 214 Occ=0.000000D+00 E= 1.078617D+00 Symmetry=eu - MO Center= 6.7D-13, 7.5D-13, -4.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.584119 1 C py 72 2.584119 2 C py - 125 -2.263591 3 Br s 350 2.263591 6 Br s - 275 1.820291 5 Br s 425 -1.820291 7 Br s - 14 -1.240765 1 C px 71 -1.240765 2 C px - 292 1.190116 5 Br py 442 1.190116 7 Br py - - Vector 215 Occ=0.000000D+00 E= 1.081952D+00 Symmetry=a1g - MO Center= -7.9D-13, 5.0D-13, -2.7D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.125850 1 C s 64 3.125850 2 C s - 19 -1.661876 1 C pz 76 1.661876 2 C pz - 143 1.363196 3 Br pz 218 1.363196 4 Br pz - 293 1.363196 5 Br pz 368 -1.363196 6 Br pz - 443 -1.363196 7 Br pz 518 -1.363196 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.103043D+00 Symmetry=a2g - MO Center= 3.4D-14, -1.1D-14, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.384635 3 Br f 2 404 -0.384635 6 Br f 2 - 250 0.333104 4 Br f -2 325 -0.333104 5 Br f -2 - 475 0.333104 7 Br f -2 550 -0.333104 8 Br f -2 - 254 -0.192317 4 Br f 2 329 -0.192317 5 Br f 2 - 479 0.192317 7 Br f 2 554 0.192317 8 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.108741D+00 Symmetry=eg - MO Center= -8.8D-13, 3.2D-12, -2.1D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.206032 1 C px 71 -3.206032 2 C px - 125 2.207689 3 Br s 350 2.207689 6 Br s - 200 -1.727269 4 Br s 500 -1.727269 8 Br s - 15 -1.629345 1 C py 72 1.629345 2 C py - 216 1.580266 4 Br px 516 -1.580266 8 Br px - - Vector 218 Occ=0.000000D+00 E= 1.108741D+00 Symmetry=eg - MO Center= 4.1D-13, -2.7D-14, -6.7D-14, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.206032 1 C py 72 -3.206032 2 C py - 275 2.271849 5 Br s 425 2.271849 7 Br s - 292 1.976166 5 Br py 442 -1.976166 7 Br py - 14 1.629345 1 C px 71 -1.629345 2 C px - 200 -1.551981 4 Br s 500 -1.551981 8 Br s - - Vector 219 Occ=0.000000D+00 E= 1.137638D+00 Symmetry=eu - MO Center= 4.6D-15, 6.7D-13, -5.5D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.354810 3 Br s 350 -4.354810 6 Br s - 200 -2.893921 4 Br s 500 2.893921 8 Br s - 17 2.322226 1 C px 74 2.322226 2 C px - 14 2.087361 1 C px 71 2.087361 2 C px - 18 -1.580714 1 C py 75 -1.580714 2 C py - - Vector 220 Occ=0.000000D+00 E= 1.137638D+00 Symmetry=eu - MO Center= 8.6D-13, 2.8D-13, -2.0D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.185056 5 Br s 425 -4.185056 7 Br s - 200 -3.357695 4 Br s 500 3.357695 8 Br s - 18 2.322226 1 C py 75 2.322226 2 C py - 15 2.087361 1 C py 72 2.087361 2 C py - 292 1.925247 5 Br py 442 1.925247 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.139698D+00 Symmetry=a2u - MO Center= 1.5D-12, -6.0D-13, -5.2D-13, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.373468 1 C pz 73 8.373468 2 C pz - 32 -2.810648 1 C d 0 89 2.810648 2 C d 0 - 7 -2.694686 1 C s 64 2.694686 2 C s - 6 -2.490888 1 C s 63 2.490888 2 C s - 125 -1.291055 3 Br s 200 -1.291055 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.166604D+00 Symmetry=a2g - MO Center= -3.1D-12, -9.1D-13, -2.3D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.419635 4 Br py 291 0.419635 5 Br px - 441 -0.419635 7 Br px 517 -0.419635 8 Br py - 214 -0.354149 4 Br py 288 -0.354149 5 Br px - 438 0.354149 7 Br px 514 0.354149 8 Br py - 141 -0.307194 3 Br px 142 -0.307194 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.175360D+00 Symmetry=eu - MO Center= 1.1D-10, 4.8D-11, -2.8D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -3.004298 1 C py 72 -3.004298 2 C py - 14 2.890749 1 C px 71 2.890749 2 C px - 141 1.992237 3 Br px 142 -1.989728 3 Br py - 366 1.992237 6 Br px 367 -1.989728 6 Br py - 30 1.788167 1 C d -2 87 -1.788167 2 C d -2 - - Vector 224 Occ=0.000000D+00 E= 1.175360D+00 Symmetry=eu - MO Center= -1.2D-11, 9.2D-11, -3.9D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.004298 1 C px 71 3.004298 2 C px - 15 2.890749 1 C py 72 2.890749 2 C py - 216 2.393073 4 Br px 516 2.393073 8 Br px - 292 2.341481 5 Br py 442 2.341481 7 Br py - 34 1.788167 1 C d 2 91 -1.788167 2 C d 2 - - Vector 225 Occ=0.000000D+00 E= 1.175467D+00 Symmetry=eg - MO Center= 9.8D-12, -5.1D-11, -1.4D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.240588 1 C px 74 -3.240588 2 C px - 200 -2.505447 4 Br s 500 -2.505447 8 Br s - 125 1.726742 3 Br s 350 1.726742 6 Br s - 14 1.171830 1 C px 71 -1.171830 2 C px - 142 -1.066203 3 Br py 367 1.066203 6 Br py - - Vector 226 Occ=0.000000D+00 E= 1.175467D+00 Symmetry=eg - MO Center= -1.2D-10, -9.4D-11, 8.1D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.240588 1 C py 75 -3.240588 2 C py - 275 2.443455 5 Br s 425 2.443455 7 Br s - 125 -1.896106 3 Br s 350 -1.896106 6 Br s - 15 1.171830 1 C py 72 -1.171830 2 C py - 141 -1.068649 3 Br px 366 1.068649 6 Br px - - Vector 227 Occ=0.000000D+00 E= 1.204347D+00 Symmetry=eg - MO Center= 2.1D-12, 2.2D-12, 7.2D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.131034 1 C px 71 -3.131034 2 C px - 125 3.022549 3 Br s 350 3.022549 6 Br s - 200 -2.252309 4 Br s 500 -2.252309 8 Br s - 216 1.813648 4 Br px 516 -1.813648 8 Br px - 141 1.783187 3 Br px 366 -1.783187 6 Br px - - Vector 228 Occ=0.000000D+00 E= 1.204347D+00 Symmetry=eg - MO Center= 1.9D-12, 1.8D-12, -9.3D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.131034 1 C py 72 -3.131034 2 C py - 275 3.045441 5 Br s 425 3.045441 7 Br s - 292 2.422966 5 Br py 442 -2.422966 7 Br py - 200 -2.189768 4 Br s 500 -2.189768 8 Br s - 14 1.749400 1 C px 18 1.751468 1 C py - - Vector 229 Occ=0.000000D+00 E= 1.208808D+00 Symmetry=eu - MO Center= 1.1D-12, 7.2D-13, 1.3D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.273367 1 C py 72 3.273367 2 C py - 275 3.120545 5 Br s 425 -3.120545 7 Br s - 200 -2.614812 4 Br s 500 2.614812 8 Br s - 14 2.405968 1 C px 71 2.405968 2 C px - 292 2.233381 5 Br py 442 2.233381 7 Br py - - Vector 230 Occ=0.000000D+00 E= 1.208808D+00 Symmetry=eu - MO Center= -2.8D-14, 1.2D-13, 6.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.311309 3 Br s 350 -3.311309 6 Br s - 14 3.273367 1 C px 71 3.273367 2 C px - 15 -2.405968 1 C py 72 -2.405968 2 C py - 200 -2.093632 4 Br s 500 2.093632 8 Br s - 141 1.816414 3 Br px 366 1.816414 6 Br px - - Vector 231 Occ=0.000000D+00 E= 1.225813D+00 Symmetry=a1g - MO Center= 1.3D-12, -1.7D-12, 3.0D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.167792 1 C s 64 11.167792 2 C s - 125 -4.525067 3 Br s 200 -4.525067 4 Br s - 275 -4.525067 5 Br s 350 -4.525067 6 Br s - 425 -4.525067 7 Br s 500 -4.525067 8 Br s - 216 3.441283 4 Br px 292 -3.441283 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.250282D+00 Symmetry=a2g - MO Center= -1.0D-10, 2.8D-12, -9.7D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.955235 4 Br py 291 0.955235 5 Br px - 441 -0.955235 7 Br px 517 -0.955235 8 Br py - 214 -0.779361 4 Br py 288 -0.779361 5 Br px - 438 0.779361 7 Br px 514 0.779361 8 Br py - 141 -0.699281 3 Br px 142 -0.699281 3 Br py - - Vector 233 Occ=0.000000D+00 E= 1.250561D+00 Symmetry=eu - MO Center= 1.0D-11, 1.7D-11, -7.9D-11, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.123201 1 C px 71 8.123201 2 C px - 125 5.369248 3 Br s 350 -5.369248 6 Br s - 200 -4.260259 4 Br s 500 4.260259 8 Br s - 15 -4.011366 1 C py 72 -4.011366 2 C py - 216 3.756014 4 Br px 516 3.756014 8 Br px - - Vector 234 Occ=0.000000D+00 E= 1.250561D+00 Symmetry=eu - MO Center= 8.5D-11, -4.2D-11, 9.7D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.123201 1 C py 72 8.123201 2 C py - 275 5.559598 5 Br s 425 -5.559598 7 Br s - 292 4.876069 5 Br py 442 4.876069 7 Br py - 14 4.011366 1 C px 71 4.011366 2 C px - 200 -3.740212 4 Br s 500 3.740212 8 Br s - - Vector 235 Occ=0.000000D+00 E= 1.250637D+00 Symmetry=a2u - MO Center= 1.2D-12, -3.4D-13, -1.1D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.506082 1 C pz 73 7.506082 2 C pz - 32 -2.524423 1 C d 0 89 2.524423 2 C d 0 - 6 -2.075410 1 C s 63 2.075410 2 C s - 19 -1.731325 1 C pz 76 -1.731325 2 C pz - 216 1.588882 4 Br px 292 -1.588882 5 Br py - - Vector 236 Occ=0.000000D+00 E= 1.253433D+00 Symmetry=a1u - MO Center= -3.7D-12, 3.9D-13, 9.8D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.841537 4 Br py 291 0.841537 5 Br px - 441 0.841537 7 Br px 517 0.841537 8 Br py - 214 -0.695433 4 Br py 288 -0.695433 5 Br px - 438 -0.695433 7 Br px 514 -0.695433 8 Br py - 141 -0.616048 3 Br px 142 -0.616048 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.263354D+00 Symmetry=eg - MO Center= 1.0D-11, 1.7D-11, 6.1D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.865535 1 C px 71 -5.865535 2 C px - 200 -5.047629 4 Br s 500 -5.047629 8 Br s - 216 3.447979 4 Br px 516 -3.447979 8 Br px - 275 2.594730 5 Br s 425 2.594730 7 Br s - 125 2.452899 3 Br s 350 2.452899 6 Br s - - Vector 238 Occ=0.000000D+00 E= 1.263354D+00 Symmetry=eg - MO Center= -1.6D-12, 5.7D-12, 1.7D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.865535 1 C py 72 -5.865535 2 C py - 125 -4.412318 3 Br s 350 -4.412318 6 Br s - 275 4.330432 5 Br s 425 4.330432 7 Br s - 292 2.853271 5 Br py 442 -2.853271 7 Br py - 141 -2.467873 3 Br px 366 2.467873 6 Br px - - Vector 239 Occ=0.000000D+00 E= 1.289407D+00 Symmetry=a1g - MO Center= -1.3D-12, -1.1D-13, 2.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.401956 1 C s 63 1.401956 2 C s - 7 -0.820525 1 C s 64 -0.820525 2 C s - 13 0.432410 1 C pz 70 -0.432410 2 C pz - 216 0.360140 4 Br px 292 -0.360140 5 Br py - 442 0.360140 7 Br py 516 -0.360140 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.320656D+00 Symmetry=eg - MO Center= -1.3D-13, 2.6D-13, -1.3D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.782296 3 Br s 350 3.782296 6 Br s - 17 2.721060 1 C px 74 -2.721060 2 C px - 200 -2.661114 4 Br s 500 -2.661114 8 Br s - 14 2.562149 1 C px 71 -2.562149 2 C px - 142 -2.192789 3 Br py 367 2.192789 6 Br py - - Vector 241 Occ=0.000000D+00 E= 1.320656D+00 Symmetry=eg - MO Center= 4.2D-13, -7.1D-15, -2.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.720105 5 Br s 425 3.720105 7 Br s - 292 2.850680 5 Br py 442 -2.850680 7 Br py - 200 -2.831024 4 Br s 500 -2.831024 8 Br s - 18 2.721060 1 C py 75 -2.721060 2 C py - 15 2.562149 1 C py 72 -2.562149 2 C py - - Vector 242 Occ=0.000000D+00 E= 1.334127D+00 Symmetry=a2u - MO Center= -7.1D-14, 9.4D-14, 3.6D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.065196 1 C s 64 -5.065196 2 C s - 6 -1.084830 1 C s 63 1.084830 2 C s - 16 -0.655063 1 C pz 73 -0.655063 2 C pz - 19 -0.448797 1 C pz 76 -0.448797 2 C pz - 125 -0.448322 3 Br s 200 -0.448322 4 Br s - - Vector 243 Occ=0.000000D+00 E= 1.371098D+00 Symmetry=eu - MO Center= 5.9D-14, 2.5D-14, -7.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.993841 4 Br s 500 -1.993841 8 Br s - 275 -1.492786 5 Br s 425 1.492786 7 Br s - 218 -1.375035 4 Br pz 518 -1.375035 8 Br pz - 17 -1.213457 1 C px 74 -1.213457 2 C px - 293 1.029488 5 Br pz 443 1.029488 7 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.371098D+00 Symmetry=eu - MO Center= 6.3D-14, -1.2D-13, -9.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.013005 3 Br s 350 -2.013005 6 Br s - 275 -1.440428 5 Br s 425 1.440428 7 Br s - 143 -1.388252 3 Br pz 368 -1.388252 6 Br pz - 18 -1.213457 1 C py 75 -1.213457 2 C py - 293 0.993379 5 Br pz 443 0.993379 7 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.390010D+00 Symmetry=a1g - MO Center= 4.2D-13, -6.5D-13, -5.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.332829 1 C s 64 6.332829 2 C s - 6 3.103656 1 C s 63 3.103656 2 C s - 16 2.826723 1 C pz 73 -2.826723 2 C pz - 125 -2.754807 3 Br s 200 -2.754807 4 Br s - 275 -2.754807 5 Br s 350 -2.754807 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.432212D+00 Symmetry=eg - MO Center= 7.3D-13, -1.7D-13, 4.1D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.071465 1 C px 71 -5.071465 2 C px - 17 -3.911083 1 C px 74 3.911083 2 C px - 33 2.738886 1 C d 1 90 2.738886 2 C d 1 - 240 0.815830 4 Br d 1 540 0.815830 8 Br d 1 - 200 0.683421 4 Br s 500 0.683421 8 Br s - - Vector 247 Occ=0.000000D+00 E= 1.432212D+00 Symmetry=eg - MO Center= 7.4D-14, -4.2D-12, 3.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.071465 1 C py 72 -5.071465 2 C py - 18 -3.911083 1 C py 75 3.911083 2 C py - 31 -2.738886 1 C d -1 88 -2.738886 2 C d -1 - 313 -0.805431 5 Br d -1 463 -0.805431 7 Br d -1 - 275 -0.676478 5 Br s 425 -0.676478 7 Br s - - Vector 248 Occ=0.000000D+00 E= 1.433658D+00 Symmetry=a2u - MO Center= -3.3D-12, 7.3D-12, 3.7D-12, r^2= 8.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.753327 1 C s 64 -25.753327 2 C s - 16 -5.484049 1 C pz 73 -5.484049 2 C pz - 125 -4.213334 3 Br s 200 -4.213334 4 Br s - 275 -4.213334 5 Br s 350 4.213334 6 Br s - 425 4.213334 7 Br s 500 4.213334 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.439467D+00 Symmetry=eu - MO Center= 1.7D-12, -1.2D-12, 2.5D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.538256 1 C d 2 91 -1.538256 2 C d 2 - 166 0.805527 3 Br d 2 391 -0.805527 6 Br d 2 - 18 -0.573255 1 C py 75 -0.573255 2 C py - 142 0.509602 3 Br py 367 0.509602 6 Br py - 17 -0.506117 1 C px 74 -0.506117 2 C px - - Vector 250 Occ=0.000000D+00 E= 1.439467D+00 Symmetry=eu - MO Center= -4.3D-13, 4.1D-13, -1.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.538256 1 C d -2 87 -1.538256 2 C d -2 - 291 0.590943 5 Br px 441 0.590943 7 Br px - 312 0.580694 5 Br d -2 462 -0.580694 7 Br d -2 - 17 -0.573255 1 C px 74 -0.573255 2 C px - 217 -0.542857 4 Br py 517 -0.542857 8 Br py - - Vector 251 Occ=0.000000D+00 E= 1.460238D+00 Symmetry=a2u - MO Center= 3.5D-13, 4.5D-14, 7.9D-14, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.292808 1 C pz 73 2.292808 2 C pz - 32 -2.141780 1 C d 0 89 2.141780 2 C d 0 - 19 1.953989 1 C pz 76 1.953989 2 C pz - 125 -1.752846 3 Br s 200 -1.752846 4 Br s - 275 -1.752846 5 Br s 350 1.752846 6 Br s - - Vector 252 Occ=0.000000D+00 E= 1.468163D+00 Symmetry=a1u - MO Center= -4.1D-13, -2.3D-13, -1.9D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.572066 4 Br d -1 310 -0.572066 5 Br d 1 - 460 0.572066 7 Br d 1 533 -0.572066 8 Br d -1 - 158 -0.418781 3 Br d -1 160 0.418781 3 Br d 1 - 383 0.418781 6 Br d -1 385 -0.418781 6 Br d 1 - 238 -0.409375 4 Br d -1 315 0.409375 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.493754D+00 Symmetry=a1g - MO Center= 3.0D-13, 1.0D-13, 1.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.381166 1 C s 64 2.381166 2 C s - 19 -1.941076 1 C pz 76 1.941076 2 C pz - 16 1.571428 1 C pz 73 -1.571428 2 C pz - 125 -0.804274 3 Br s 200 -0.804274 4 Br s - 275 -0.804274 5 Br s 350 -0.804274 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.514637D+00 Symmetry=eu - MO Center= -1.7D-13, -4.5D-13, -2.6D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 13.558920 4 Br s 500 -13.558920 8 Br s - 14 -9.239802 1 C px 71 -9.239802 2 C px - 216 -8.250779 4 Br px 516 -8.250779 8 Br px - 275 -7.663635 5 Br s 425 7.663635 7 Br s - 125 -5.895285 3 Br s 350 5.895285 6 Br s - - Vector 255 Occ=0.000000D+00 E= 1.514637D+00 Symmetry=eu - MO Center= -1.7D-12, -1.3D-12, 1.8D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 12.252848 3 Br s 350 -12.252848 6 Br s - 275 -11.231891 5 Br s 425 11.231891 7 Br s - 15 -9.239802 1 C py 72 -9.239802 2 C py - 292 -6.793020 5 Br py 442 -6.793020 7 Br py - 18 -5.586680 1 C py 75 -5.586680 2 C py - - Vector 256 Occ=0.000000D+00 E= 1.536789D+00 Symmetry=eu - MO Center= 8.8D-13, -2.5D-13, 1.6D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.337309 3 Br s 350 -4.337309 6 Br s - 200 -2.985362 4 Br s 500 2.985362 8 Br s - 14 2.542430 1 C px 71 2.542430 2 C px - 141 1.972777 3 Br px 142 -1.969277 3 Br py - 366 1.972777 6 Br px 367 -1.969277 6 Br py - - Vector 257 Occ=0.000000D+00 E= 1.536789D+00 Symmetry=eu - MO Center= 3.8D-13, 1.4D-13, 2.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.227746 5 Br s 425 -4.227746 7 Br s - 200 -3.284693 4 Br s 500 3.284693 8 Br s - 292 2.623542 5 Br py 442 2.623542 7 Br py - 15 2.542430 1 C py 72 2.542430 2 C py - 216 2.037013 4 Br px 516 2.037013 8 Br px - - Vector 258 Occ=0.000000D+00 E= 1.541816D+00 Symmetry=a1g - MO Center= 4.9D-14, -8.0D-14, -1.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.742572 1 C s 63 1.742572 2 C s - 7 -1.006751 1 C s 64 -1.006751 2 C s - 159 -0.589423 3 Br d 0 234 -0.589423 4 Br d 0 - 309 -0.589423 5 Br d 0 384 -0.589423 6 Br d 0 - 459 -0.589423 7 Br d 0 534 -0.589423 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.564407D+00 Symmetry=eg - MO Center= 3.3D-13, 7.1D-13, -2.8D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.918929 1 C py 75 -4.918929 2 C py - 125 -3.672007 3 Br s 350 -3.672007 6 Br s - 275 3.511943 5 Br s 425 3.511943 7 Br s - 31 3.247016 1 C d -1 88 3.247016 2 C d -1 - 141 -1.759178 3 Br px 366 1.759178 6 Br px - - Vector 260 Occ=0.000000D+00 E= 1.564407D+00 Symmetry=eg - MO Center= 2.7D-12, 1.6D-12, 6.5D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.918929 1 C px 74 -4.918929 2 C px - 200 -4.147655 4 Br s 500 -4.147655 8 Br s - 33 -3.247016 1 C d 1 90 -3.247016 2 C d 1 - 216 2.210058 4 Br px 275 2.212447 5 Br s - 425 2.212447 7 Br s 516 -2.210058 8 Br px - - Vector 261 Occ=0.000000D+00 E= 1.577744D+00 Symmetry=eu - MO Center= 1.8D-13, 2.2D-13, -6.4D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.814217 5 Br s 425 -1.814217 7 Br s - 200 -1.479141 4 Br s 500 1.479141 8 Br s - 15 1.245566 1 C py 72 1.245566 2 C py - 274 -1.088779 5 Br s 424 1.088779 7 Br s - 292 1.006974 5 Br py 442 1.006974 7 Br py - - Vector 262 Occ=0.000000D+00 E= 1.577744D+00 Symmetry=eu - MO Center= 4.7D-13, -9.9D-14, -2.6D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.901421 3 Br s 350 -1.901421 6 Br s - 14 1.245566 1 C px 71 1.245566 2 C px - 200 -1.240894 4 Br s 500 1.240894 8 Br s - 124 -1.141114 3 Br s 349 1.141114 6 Br s - 291 -1.000209 5 Br px 441 -1.000209 7 Br px - - Vector 263 Occ=0.000000D+00 E= 1.582420D+00 Symmetry=a2u - MO Center= -1.4D-12, -1.5D-12, 1.2D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.342890 1 C s 64 -17.342890 2 C s - 6 4.771269 1 C s 63 -4.771269 2 C s - 16 -3.931920 1 C pz 73 -3.931920 2 C pz - 125 -3.192180 3 Br s 200 -3.192180 4 Br s - 275 -3.192180 5 Br s 350 3.192180 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.588954D+00 Symmetry=eg - MO Center= -1.0D-12, -1.1D-12, -1.7D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.587193 4 Br s 500 1.587193 8 Br s - 33 1.206768 1 C d 1 90 1.206768 2 C d 1 - 14 -1.159641 1 C px 71 1.159641 2 C px - 275 -1.106939 5 Br s 425 -1.106939 7 Br s - 17 -1.083791 1 C px 74 1.083791 2 C px - - Vector 265 Occ=0.000000D+00 E= 1.588954D+00 Symmetry=eg - MO Center= -9.4D-13, 2.3D-13, -5.2D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.555458 3 Br s 350 1.555458 6 Br s - 31 -1.206768 1 C d -1 88 -1.206768 2 C d -1 - 275 -1.193641 5 Br s 425 -1.193641 7 Br s - 15 -1.159641 1 C py 72 1.159641 2 C py - 18 -1.083791 1 C py 75 1.083791 2 C py - - Vector 266 Occ=0.000000D+00 E= 1.633214D+00 Symmetry=eg - MO Center= 6.7D-13, -1.6D-13, 1.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.348018 3 Br s 350 6.348018 6 Br s - 14 4.880775 1 C px 71 -4.880775 2 C px - 200 -4.412859 4 Br s 500 -4.412859 8 Br s - 15 -3.085587 1 C py 72 3.085587 2 C py - 142 -3.080960 3 Br py 367 3.080960 6 Br py - - Vector 267 Occ=0.000000D+00 E= 1.633214D+00 Symmetry=eg - MO Center= 3.7D-13, -3.1D-14, -2.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.212795 5 Br s 425 6.212795 7 Br s - 15 4.880775 1 C py 72 -4.880775 2 C py - 200 -4.782294 4 Br s 500 -4.782294 8 Br s - 292 3.971719 5 Br py 442 -3.971719 7 Br py - 216 3.188115 4 Br px 516 -3.188115 8 Br px - - Vector 268 Occ=0.000000D+00 E= 1.640691D+00 Symmetry=a1g - MO Center= 4.3D-14, 6.1D-13, 1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.140244 1 C s 64 9.140244 2 C s - 125 -3.481712 3 Br s 200 -3.481712 4 Br s - 275 -3.481712 5 Br s 350 -3.481712 6 Br s - 425 -3.481712 7 Br s 500 -3.481712 8 Br s - 19 2.538167 1 C pz 76 -2.538167 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.715493D+00 Symmetry=eg - MO Center= 4.3D-12, -1.0D-12, 4.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.774851 1 C px 71 -6.774851 2 C px - 125 6.186351 3 Br s 350 6.186351 6 Br s - 17 5.568004 1 C px 74 -5.568004 2 C px - 200 -5.564967 4 Br s 500 -5.564967 8 Br s - 216 2.614293 4 Br px 516 -2.614293 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.715493D+00 Symmetry=eg - MO Center= 2.6D-13, -1.3D-12, -1.6D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.774851 1 C py 72 -6.774851 2 C py - 275 6.784627 5 Br s 425 6.784627 7 Br s - 18 5.568004 1 C py 75 -5.568004 2 C py - 200 -3.930448 4 Br s 500 -3.930448 8 Br s - 292 3.321804 5 Br py 442 -3.321804 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.742460D+00 Symmetry=a2g - MO Center= -4.5D-13, -1.8D-13, 1.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.567696 4 Br d -1 310 -0.567696 5 Br d 1 - 460 -0.567696 7 Br d 1 533 0.567696 8 Br d -1 - 238 -0.555787 4 Br d -1 315 0.555787 5 Br d 1 - 465 0.555787 7 Br d 1 538 -0.555787 8 Br d -1 - 158 -0.415583 3 Br d -1 160 0.415583 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.746378D+00 Symmetry=a2u - MO Center= -4.0D-12, 2.2D-12, 7.4D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.534103 1 C pz 73 13.534103 2 C pz - 7 -11.896438 1 C s 64 11.896438 2 C s - 19 5.534790 1 C pz 76 5.534790 2 C pz - 125 -3.846074 3 Br s 200 -3.846074 4 Br s - 275 -3.846074 5 Br s 350 3.846074 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.776425D+00 Symmetry=eu - MO Center= -5.2D-12, -1.7D-12, -5.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.739455 1 C py 72 2.739455 2 C py - 275 2.697486 5 Br s 425 -2.697486 7 Br s - 200 -2.159414 4 Br s 500 2.159414 8 Br s - 14 1.857388 1 C px 71 1.857388 2 C px - 292 1.764849 5 Br py 442 1.764849 7 Br py - - Vector 274 Occ=0.000000D+00 E= 1.776425D+00 Symmetry=eu - MO Center= -2.4D-14, -1.2D-13, 3.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.804133 3 Br s 350 -2.804133 6 Br s - 14 2.739455 1 C px 71 2.739455 2 C px - 200 -1.868051 4 Br s 500 1.868051 8 Br s - 15 -1.857388 1 C py 72 -1.857388 2 C py - 142 -1.381581 3 Br py 367 -1.381581 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.797440D+00 Symmetry=a1g - MO Center= 2.4D-13, -2.4D-13, -3.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.080879 1 C s 64 4.080879 2 C s - 16 -1.844742 1 C pz 73 1.844742 2 C pz - 125 -1.789904 3 Br s 200 -1.789904 4 Br s - 275 -1.789904 5 Br s 350 -1.789904 6 Br s - 425 -1.789904 7 Br s 500 -1.789904 8 Br s - - Vector 276 Occ=0.000000D+00 E= 1.824180D+00 Symmetry=eg - MO Center= -2.9D-12, 1.6D-12, -3.8D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.235212 3 Br s 350 5.235212 6 Br s - 200 -5.045832 4 Br s 500 -5.045832 8 Br s - 14 4.894956 1 C px 71 -4.894956 2 C px - 216 3.648098 4 Br px 516 -3.648098 8 Br px - 141 2.891248 3 Br px 366 -2.891248 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.824180D+00 Symmetry=eg - MO Center= -6.8D-13, -1.9D-12, -6.0D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.935764 5 Br s 425 5.935764 7 Br s - 15 4.894956 1 C py 72 -4.894956 2 C py - 292 4.203191 5 Br py 442 -4.203191 7 Br py - 200 -3.131889 4 Br s 500 -3.131889 8 Br s - 125 -2.803875 3 Br s 350 -2.803875 6 Br s - - Vector 278 Occ=0.000000D+00 E= 1.845168D+00 Symmetry=a1g - MO Center= 3.0D-13, -2.9D-13, -4.0D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.920494 1 C s 63 2.920494 2 C s - 32 -2.593440 1 C d 0 89 -2.593440 2 C d 0 - 7 1.250430 1 C s 64 1.250430 2 C s - 125 -1.005208 3 Br s 200 -1.005208 4 Br s - 275 -1.005208 5 Br s 350 -1.005208 6 Br s - - Vector 279 Occ=0.000000D+00 E= 1.859585D+00 Symmetry=eg - MO Center= -1.4D-13, 8.4D-13, -6.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.955100 1 C d 1 90 1.955100 2 C d 1 - 14 1.633600 1 C px 71 -1.633600 2 C px - 216 -0.855189 4 Br px 516 0.855189 8 Br px - 200 0.843210 4 Br s 500 0.843210 8 Br s - 241 0.773820 4 Br d 2 541 0.773820 8 Br d 2 - - Vector 280 Occ=0.000000D+00 E= 1.859585D+00 Symmetry=eg - MO Center= -5.1D-12, -2.0D-12, -2.7D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.955100 1 C d -1 88 1.955100 2 C d -1 - 15 -1.633600 1 C py 72 1.633600 2 C py - 275 0.869995 5 Br s 292 0.867355 5 Br py - 425 0.869995 7 Br s 442 -0.867355 7 Br py - 314 -0.770989 5 Br d 0 464 -0.770989 7 Br d 0 - - Vector 281 Occ=0.000000D+00 E= 1.872539D+00 Symmetry=eu - MO Center= 2.5D-12, 3.2D-12, 1.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.973405 1 C d 2 91 -1.973405 2 C d 2 - 18 -1.722402 1 C py 75 -1.722402 2 C py - 17 -1.640795 1 C px 74 -1.640795 2 C px - 274 1.412656 5 Br s 424 -1.412656 7 Br s - 199 -1.373622 4 Br s 499 1.373622 8 Br s - - Vector 282 Occ=0.000000D+00 E= 1.872539D+00 Symmetry=eu - MO Center= 3.5D-12, -2.4D-12, 8.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.973405 1 C d -2 87 -1.973405 2 C d -2 - 17 -1.722402 1 C px 74 -1.722402 2 C px - 18 1.640795 1 C py 75 1.640795 2 C py - 124 1.608658 3 Br s 349 -1.608658 6 Br s - 125 -1.513272 3 Br s 350 1.513272 6 Br s - - Vector 283 Occ=0.000000D+00 E= 1.881932D+00 Symmetry=a1u - MO Center= 1.5D-12, 1.4D-13, -1.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.694362 3 Br d 2 391 -0.694362 6 Br d 2 - 161 -0.628936 3 Br d 2 386 0.628936 6 Br d 2 - 237 0.601335 4 Br d -2 312 -0.601335 5 Br d -2 - 462 0.601335 7 Br d -2 537 -0.601335 8 Br d -2 - 232 -0.544675 4 Br d -2 307 0.544675 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.892088D+00 Symmetry=a2u - MO Center= 7.1D-12, 1.1D-12, 6.7D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.332464 1 C pz 73 10.332464 2 C pz - 7 -6.202461 1 C s 64 6.202461 2 C s - 32 -3.929710 1 C d 0 89 3.929710 2 C d 0 - 125 -2.810306 3 Br s 200 -2.810306 4 Br s - 275 -2.810306 5 Br s 350 2.810306 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.901123D+00 Symmetry=eu - MO Center= 2.3D-12, 3.1D-12, 1.3D-11, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.440529 1 C px 71 3.440529 2 C px - 216 2.661145 4 Br px 516 2.661145 8 Br px - 141 2.133519 3 Br px 366 2.133519 6 Br px - 17 -2.106900 1 C px 74 -2.106900 2 C px - 30 1.671382 1 C d -2 87 -1.671382 2 C d -2 - - Vector 286 Occ=0.000000D+00 E= 1.901123D+00 Symmetry=eu - MO Center= 9.8D-13, 4.6D-13, 1.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.440529 1 C py 72 3.440529 2 C py - 292 2.896874 5 Br py 442 2.896874 7 Br py - 18 -2.106900 1 C py 75 -2.106900 2 C py - 275 1.865854 5 Br s 425 -1.865854 7 Br s - 34 1.671382 1 C d 2 91 -1.671382 2 C d 2 - - Vector 287 Occ=0.000000D+00 E= 1.924157D+00 Symmetry=a2g - MO Center= 1.4D-12, 6.4D-13, 1.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.826800 3 Br d 2 391 0.826800 6 Br d 2 - 237 0.716030 4 Br d -2 312 -0.716030 5 Br d -2 - 462 -0.716030 7 Br d -2 537 0.716030 8 Br d -2 - 161 -0.628507 3 Br d 2 386 -0.628507 6 Br d 2 - 232 -0.544303 4 Br d -2 307 0.544303 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.997146D+00 Symmetry=eu - MO Center= -2.2D-13, -4.8D-13, -8.0D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.083383 3 Br s 349 -3.083383 6 Br s - 123 -2.107733 3 Br s 348 2.107733 6 Br s - 199 -1.954025 4 Br s 499 1.954025 8 Br s - 30 1.903818 1 C d -2 87 -1.903818 2 C d -2 - 14 1.698840 1 C px 71 1.698840 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.997146D+00 Symmetry=eu - MO Center= -7.0D-14, -3.2D-13, 6.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.908348 5 Br s 424 -2.908348 7 Br s - 199 -2.432227 4 Br s 499 2.432227 8 Br s - 273 -1.988083 5 Br s 423 1.988083 7 Br s - 34 1.903818 1 C d 2 91 -1.903818 2 C d 2 - 15 1.698840 1 C py 72 1.698840 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.066434D+00 Symmetry=a2u - MO Center= 1.5D-15, -9.2D-15, 8.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.231758 1 C pz 73 1.231758 2 C pz - 124 1.128531 3 Br s 199 1.128531 4 Br s - 274 1.128531 5 Br s 349 -1.128531 6 Br s - 424 -1.128531 7 Br s 499 -1.128531 8 Br s - 6 0.944099 1 C s 63 -0.944099 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.094965D+00 Symmetry=eg - MO Center= 2.2D-13, 2.3D-13, 3.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.684159 1 C px 71 -3.684159 2 C px - 124 2.154650 3 Br s 349 2.154650 6 Br s - 15 -1.930277 1 C py 72 1.930277 2 C py - 123 -1.896861 3 Br s 348 -1.896861 6 Br s - 125 1.869035 3 Br s 350 1.869035 6 Br s - - Vector 292 Occ=0.000000D+00 E= 2.094965D+00 Symmetry=eg - MO Center= -3.3D-14, -1.6D-13, 2.9D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.684159 1 C py 72 -3.684159 2 C py - 292 2.349022 5 Br py 442 -2.349022 7 Br py - 274 2.202525 5 Br s 424 2.202525 7 Br s - 14 1.930277 1 C px 71 -1.930277 2 C px - 273 -1.939008 5 Br s 423 -1.939008 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.108398D+00 Symmetry=a1u - MO Center= 1.7D-13, 8.1D-14, -4.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.615056 1 C f -3 48 0.615056 1 C f 3 - 99 0.615056 2 C f -3 105 0.615056 2 C f 3 - 166 0.566256 3 Br d 2 391 -0.566256 6 Br d 2 - 237 0.490392 4 Br d -2 312 -0.490392 5 Br d -2 - 462 0.490392 7 Br d -2 537 -0.490392 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.127357D+00 Symmetry=a1g - MO Center= -2.7D-14, 1.1D-13, -4.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.236808 1 C s 64 7.236808 2 C s - 6 -4.195213 1 C s 63 -4.195213 2 C s - 124 -2.428031 3 Br s 199 -2.428031 4 Br s - 274 -2.428031 5 Br s 349 -2.428031 6 Br s - 424 -2.428031 7 Br s 499 -2.428031 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.166082D+00 Symmetry=eu - MO Center= -1.4D-12, 1.7D-12, -4.5D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.824160 1 C d 2 91 -2.824160 2 C d 2 - 31 -1.143735 1 C d -1 88 1.143735 2 C d -1 - 142 1.006747 3 Br py 367 1.006747 6 Br py - 166 0.974514 3 Br d 2 391 -0.974514 6 Br d 2 - 217 0.945323 4 Br py 517 0.945323 8 Br py - - Vector 296 Occ=0.000000D+00 E= 2.166082D+00 Symmetry=eu - MO Center= 5.4D-13, -7.8D-13, -1.9D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.824160 1 C d -2 87 -2.824160 2 C d -2 - 291 1.212142 5 Br px 441 1.212142 7 Br px - 33 1.143735 1 C d 1 90 -1.143735 2 C d 1 - 217 -0.931328 4 Br py 517 -0.931328 8 Br py - 312 0.786386 5 Br d -2 462 -0.786386 7 Br d -2 - - Vector 297 Occ=0.000000D+00 E= 2.182262D+00 Symmetry=eg - MO Center= 1.8D-12, 8.6D-13, 2.6D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.832834 1 C px 71 -7.832834 2 C px - 33 4.600165 1 C d 1 90 4.600165 2 C d 1 - 17 -2.835850 1 C px 74 2.835850 2 C px - 216 1.804509 4 Br px 516 -1.804509 8 Br px - 218 1.747041 4 Br pz 518 -1.747041 8 Br pz - - Vector 298 Occ=0.000000D+00 E= 2.182262D+00 Symmetry=eg - MO Center= -4.8D-13, -1.5D-12, 2.5D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.832834 1 C py 72 -7.832834 2 C py - 31 -4.600165 1 C d -1 88 -4.600165 2 C d -1 - 18 -2.835850 1 C py 75 2.835850 2 C py - 292 1.844710 5 Br py 442 -1.844710 7 Br py - 293 -1.803930 5 Br pz 443 1.803930 7 Br pz - - Vector 299 Occ=0.000000D+00 E= 2.201703D+00 Symmetry=a2u - MO Center= -2.5D-13, 1.6D-13, -1.8D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.794818 1 C s 64 -10.794818 2 C s - 16 -5.365149 1 C pz 73 -5.365149 2 C pz - 6 5.032787 1 C s 63 -5.032787 2 C s - 32 3.673142 1 C d 0 89 -3.673142 2 C d 0 - 19 -1.881969 1 C pz 76 -1.881969 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.238887D+00 Symmetry=a2g - MO Center= 8.1D-13, 4.8D-13, 5.0D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.609404 1 C f -3 48 0.609404 1 C f 3 - 99 -0.609404 2 C f -3 105 -0.609404 2 C f 3 - 217 -0.398063 4 Br py 291 -0.398063 5 Br px - 441 0.398063 7 Br px 517 0.398063 8 Br py - 166 0.385880 3 Br d 2 391 0.385880 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.251168D+00 Symmetry=eu - MO Center= -2.4D-13, -2.0D-14, -1.6D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.302927 1 C d 2 91 -2.302927 2 C d 2 - 31 -0.979911 1 C d -1 88 0.979911 2 C d -1 - 15 -0.863186 1 C py 72 -0.863186 2 C py - 141 0.847691 3 Br px 366 0.847691 6 Br px - 275 -0.816399 5 Br s 425 0.816399 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.251168D+00 Symmetry=eu - MO Center= -6.3D-13, -6.6D-13, -2.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.302927 1 C d -2 87 -2.302927 2 C d -2 - 291 1.049991 5 Br px 441 1.049991 7 Br px - 33 0.979911 1 C d 1 90 -0.979911 2 C d 1 - 217 -0.912170 4 Br py 517 -0.912170 8 Br py - 14 -0.863186 1 C px 71 -0.863186 2 C px - - Vector 303 Occ=0.000000D+00 E= 2.293535D+00 Symmetry=a2u - MO Center= -1.8D-13, -4.2D-14, -2.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.006839 1 C pz 73 17.006839 2 C pz - 7 -11.696011 1 C s 64 11.696011 2 C s - 6 -6.861388 1 C s 63 6.861388 2 C s - 32 -4.332242 1 C d 0 89 4.332242 2 C d 0 - 124 -2.210921 3 Br s 199 -2.210921 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.312089D+00 Symmetry=eg - MO Center= 4.7D-14, 3.2D-15, 3.0D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.122889 1 C py 75 -2.122889 2 C py - 31 2.081455 1 C d -1 88 2.081455 2 C d -1 - 30 1.612234 1 C d -2 87 1.612234 2 C d -2 - 275 1.434171 5 Br s 425 1.434171 7 Br s - 15 -1.300935 1 C py 72 1.300935 2 C py - - Vector 305 Occ=0.000000D+00 E= 2.312089D+00 Symmetry=eg - MO Center= -3.9D-14, -3.6D-15, 2.4D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.122889 1 C px 74 -2.122889 2 C px - 33 -2.081455 1 C d 1 90 -2.081455 2 C d 1 - 34 -1.612234 1 C d 2 91 -1.612234 2 C d 2 - 200 -1.577891 4 Br s 500 -1.577891 8 Br s - 14 -1.300935 1 C px 71 1.300935 2 C px - - Vector 306 Occ=0.000000D+00 E= 2.342855D+00 Symmetry=a1g - MO Center= -1.2D-14, 6.2D-14, 4.2D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.769675 1 C s 63 3.769675 2 C s - 7 3.038118 1 C s 64 3.038118 2 C s - 16 2.718982 1 C pz 73 -2.718982 2 C pz - 216 1.748477 4 Br px 292 -1.748477 5 Br py - 442 1.748477 7 Br py 516 -1.748477 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.345279D+00 Symmetry=a2u - MO Center= 5.2D-14, -3.2D-14, 7.2D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.602577 1 C s 63 -8.602577 2 C s - 16 -8.359996 1 C pz 73 -8.359996 2 C pz - 32 3.417643 1 C d 0 89 -3.417643 2 C d 0 - 5 -2.680759 1 C s 62 2.680759 2 C s - 7 -2.326580 1 C s 64 2.326580 2 C s - - Vector 308 Occ=0.000000D+00 E= 2.376099D+00 Symmetry=eg - MO Center= 1.3D-13, -9.4D-14, 6.2D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.654744 1 C d -1 88 2.654744 2 C d -1 - 15 2.409053 1 C py 72 -2.409053 2 C py - 124 -2.311139 3 Br s 349 -2.311139 6 Br s - 125 -2.097146 3 Br s 350 -2.097146 6 Br s - 141 -1.993712 3 Br px 366 1.993712 6 Br px - - Vector 309 Occ=0.000000D+00 E= 2.376099D+00 Symmetry=eg - MO Center= -4.3D-13, -2.2D-13, 6.0D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.654744 1 C d 1 90 2.654744 2 C d 1 - 216 -2.523901 4 Br px 516 2.523901 8 Br px - 14 -2.409053 1 C px 71 2.409053 2 C px - 199 2.211888 4 Br s 499 2.211888 8 Br s - 292 -2.145835 5 Br py 442 2.145835 7 Br py - - Vector 310 Occ=0.000000D+00 E= 2.459465D+00 Symmetry=eu - MO Center= -1.0D-13, -1.6D-13, 1.6D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.108193 1 C px 71 3.108193 2 C px - 30 2.687188 1 C d -2 87 -2.687188 2 C d -2 - 125 2.305542 3 Br s 350 -2.305542 6 Br s - 124 2.226862 3 Br s 349 -2.226862 6 Br s - 15 -2.084060 1 C py 72 -2.084060 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.459465D+00 Symmetry=eu - MO Center= -1.6D-13, -1.4D-13, 8.7D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.108193 1 C py 72 3.108193 2 C py - 34 2.687188 1 C d 2 91 -2.687188 2 C d 2 - 275 2.224033 5 Br s 425 -2.224033 7 Br s - 274 2.148135 5 Br s 424 -2.148135 7 Br s - 14 2.084060 1 C px 71 2.084060 2 C px - - Vector 312 Occ=0.000000D+00 E= 2.501467D+00 Symmetry=eg - MO Center= -7.1D-13, -1.5D-12, -2.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.828512 1 C py 72 -2.828512 2 C py - 14 -2.505025 1 C px 71 2.505025 2 C px - 125 -2.374265 3 Br s 350 -2.374265 6 Br s - 124 -2.356517 3 Br s 349 -2.356517 6 Br s - 141 -1.914899 3 Br px 142 1.911751 3 Br py - - Vector 313 Occ=0.000000D+00 E= 2.501467D+00 Symmetry=eg - MO Center= -1.7D-12, -4.7D-13, -3.6D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.828512 1 C px 71 -2.828512 2 C px - 15 2.505025 1 C py 72 -2.505025 2 C py - 216 2.346999 4 Br px 516 -2.346999 8 Br px - 292 2.189475 5 Br py 442 -2.189475 7 Br py - 200 -2.128175 4 Br s 500 -2.128175 8 Br s - - Vector 314 Occ=0.000000D+00 E= 2.522504D+00 Symmetry=a1g - MO Center= -3.5D-14, 3.2D-14, 4.5D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.279668 1 C s 63 4.279668 2 C s - 16 3.052121 1 C pz 73 -3.052121 2 C pz - 32 -3.024310 1 C d 0 89 -3.024310 2 C d 0 - 13 -1.945671 1 C pz 70 1.945671 2 C pz - 19 1.347925 1 C pz 76 -1.347925 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.560019D+00 Symmetry=a1u - MO Center= -1.4D-13, -4.7D-13, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.236813 3 Br g 2 412 -0.236813 6 Br g 2 - 258 0.205086 4 Br g -2 333 -0.205086 5 Br g -2 - 483 0.205086 7 Br g -2 558 -0.205086 8 Br g -2 - 167 0.199353 3 Br f -3 173 0.199353 3 Br f 3 - 242 0.199353 4 Br f -3 248 0.199353 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.567762D+00 Symmetry=a1g - MO Center= -5.1D-11, 5.2D-12, -3.1D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.990636 1 C s 63 6.990636 2 C s - 16 2.785124 1 C pz 73 -2.785124 2 C pz - 5 -2.739014 1 C s 62 -2.739014 2 C s - 7 2.031828 1 C s 64 2.031828 2 C s - 32 -1.921967 1 C d 0 89 -1.921967 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.569953D+00 Symmetry=eu - MO Center= 3.3D-11, -2.2D-11, -5.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.608575 1 C px 71 5.608575 2 C px - 125 4.000087 3 Br s 350 -4.000087 6 Br s - 15 -3.789324 1 C py 72 -3.789324 2 C py - 142 -3.163802 3 Br py 367 -3.163802 6 Br py - 124 3.134499 3 Br s 349 -3.134499 6 Br s - - Vector 318 Occ=0.000000D+00 E= 2.569953D+00 Symmetry=eu - MO Center= 1.2D-11, 1.7D-11, -2.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.608575 1 C py 72 5.608575 2 C py - 292 4.118638 5 Br py 442 4.118638 7 Br py - 275 3.851347 5 Br s 425 -3.851347 7 Br s - 14 3.789324 1 C px 71 3.789324 2 C px - 216 3.337597 4 Br px 516 3.337597 8 Br px - - Vector 319 Occ=0.000000D+00 E= 2.587729D+00 Symmetry=eu - MO Center= 3.0D-12, -1.8D-12, -9.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.934000 3 Br s 350 -0.934000 6 Br s - 14 0.647912 1 C px 71 0.647912 2 C px - 33 -0.637718 1 C d 1 90 0.637718 2 C d 1 - 200 -0.623558 4 Br s 500 0.623558 8 Br s - 142 -0.594423 3 Br py 367 -0.594423 6 Br py - - Vector 320 Occ=0.000000D+00 E= 2.587729D+00 Symmetry=eu - MO Center= 1.7D-12, 2.2D-12, -5.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.899256 5 Br s 425 -0.899256 7 Br s - 292 0.774597 5 Br py 442 0.774597 7 Br py - 200 -0.718479 4 Br s 500 0.718479 8 Br s - 15 0.647912 1 C py 72 0.647912 2 C py - 31 0.637718 1 C d -1 88 -0.637718 2 C d -1 - - Vector 321 Occ=0.000000D+00 E= 2.606807D+00 Symmetry=a2g - MO Center= -2.3D-13, -6.4D-14, 3.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258543 3 Br g 2 412 0.258543 6 Br g 2 - 258 0.223905 4 Br g -2 333 -0.223905 5 Br g -2 - 483 -0.223905 7 Br g -2 558 0.223905 8 Br g -2 - 181 0.191859 3 Br g -4 406 0.191859 6 Br g -4 - 167 0.167767 3 Br f -3 173 0.167767 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.623086D+00 Symmetry=eg - MO Center= -6.3D-12, -6.3D-13, -1.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.145637 1 C px 71 -3.145637 2 C px - 216 2.218723 4 Br px 516 -2.218723 8 Br px - 199 -1.932938 4 Br s 499 -1.932938 8 Br s - 200 -1.665912 4 Br s 500 -1.665912 8 Br s - 198 1.650235 4 Br s 498 1.650235 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.623086D+00 Symmetry=eg - MO Center= 1.7D-14, -9.2D-15, -6.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.145637 1 C py 72 -3.145637 2 C py - 292 2.079339 5 Br py 442 -2.079339 7 Br py - 274 1.817371 5 Br s 424 1.817371 7 Br s - 275 1.566310 5 Br s 425 1.566310 7 Br s - 273 -1.551570 5 Br s 423 -1.551570 7 Br s - - Vector 324 Occ=0.000000D+00 E= 2.627215D+00 Symmetry=a1g - MO Center= 4.4D-14, 4.2D-13, -7.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.425482 1 C s 63 1.425482 2 C s - 5 -0.995165 1 C s 62 -0.995165 2 C s - 7 0.837167 1 C s 64 0.837167 2 C s - 16 0.573966 1 C pz 73 -0.573966 2 C pz - 216 0.508483 4 Br px 292 -0.508483 5 Br py - - Vector 325 Occ=0.000000D+00 E= 2.628075D+00 Symmetry=a1u - MO Center= 2.9D-13, -1.6D-12, -3.8D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.262760 4 Br g -1 336 -0.262760 5 Br g 1 - 486 0.262760 7 Br g 1 559 -0.262760 8 Br g -1 - 172 0.238159 3 Br f 2 397 0.238159 6 Br f 2 - 243 0.206252 4 Br f -2 318 -0.206252 5 Br f -2 - 468 -0.206252 7 Br f -2 543 0.206252 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.648144D+00 Symmetry=eu - MO Center= -3.0D-12, -5.8D-12, -7.3D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.413723 1 C px 71 1.413723 2 C px - 15 -0.955199 1 C py 72 -0.955199 2 C py - 124 0.930196 3 Br s 349 -0.930196 6 Br s - 123 -0.715136 3 Br s 348 0.715136 6 Br s - 142 -0.683426 3 Br py 367 -0.683426 6 Br py - - Vector 327 Occ=0.000000D+00 E= 2.648144D+00 Symmetry=eu - MO Center= -5.9D-12, 5.6D-14, -4.3D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.413723 1 C py 72 1.413723 2 C py - 14 0.955199 1 C px 71 0.955199 2 C px - 274 0.895597 5 Br s 292 0.897370 5 Br py - 424 -0.895597 7 Br s 442 0.897370 7 Br py - 199 -0.715550 4 Br s 216 0.718608 4 Br px - - Vector 328 Occ=0.000000D+00 E= 2.653966D+00 Symmetry=eg - MO Center= -1.3D-11, 6.0D-12, 1.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.710969 1 C px 71 -0.710969 2 C px - 199 -0.560840 4 Br s 499 -0.560840 8 Br s - 216 0.556118 4 Br px 516 -0.556118 8 Br px - 17 0.541633 1 C px 74 -0.541633 2 C px - 200 -0.542200 4 Br s 500 -0.542200 8 Br s - - Vector 329 Occ=0.000000D+00 E= 2.653966D+00 Symmetry=eg - MO Center= -7.4D-13, -6.1D-12, 1.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.710969 1 C py 72 -0.710969 2 C py - 274 0.614562 5 Br s 424 0.614562 7 Br s - 292 0.607006 5 Br py 442 -0.607006 7 Br py - 275 0.594136 5 Br s 425 0.594136 7 Br s - 18 0.541633 1 C py 75 -0.541633 2 C py - - Vector 330 Occ=0.000000D+00 E= 2.655463D+00 Symmetry=a2g - MO Center= -2.7D-12, -3.6D-13, -3.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.224686 4 Br g -1 336 -0.224686 5 Br g 1 - 486 -0.224686 7 Br g 1 559 0.224686 8 Br g -1 - 244 -0.201142 4 Br f -1 321 0.201142 5 Br f 1 - 471 -0.201142 7 Br f 1 544 0.201142 8 Br f -1 - 184 -0.164481 3 Br g -1 186 0.164481 3 Br g 1 - - Vector 331 Occ=0.000000D+00 E= 2.655535D+00 Symmetry=a2u - MO Center= 2.0D-11, 3.2D-12, 2.4D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.923393 1 C pz 73 8.923393 2 C pz - 7 -4.395313 1 C s 64 4.395313 2 C s - 32 -3.104271 1 C d 0 89 3.104271 2 C d 0 - 216 1.950844 4 Br px 292 -1.950844 5 Br py - 442 -1.950844 7 Br py 516 1.950844 8 Br px - - Vector 332 Occ=0.000000D+00 E= 2.656897D+00 Symmetry=eg - MO Center= -1.2D-12, -7.7D-13, 7.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.879120 1 C px 71 -0.879120 2 C px - 200 -0.335413 4 Br s 500 -0.335413 8 Br s - 245 0.294861 4 Br f 0 545 -0.294861 8 Br f 0 - 216 0.282794 4 Br px 516 -0.282794 8 Br px - 260 -0.269662 4 Br g 0 560 -0.269662 8 Br g 0 - - Vector 333 Occ=0.000000D+00 E= 2.656897D+00 Symmetry=eg - MO Center= -2.7D-12, -8.8D-13, -3.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.879120 1 C py 72 -0.879120 2 C py - 275 0.316760 5 Br s 425 0.316760 7 Br s - 320 -0.278463 5 Br f 0 470 0.278463 7 Br f 0 - 292 0.266658 5 Br py 442 -0.266658 7 Br py - 125 -0.264191 3 Br s 350 -0.264191 6 Br s - - Vector 334 Occ=0.000000D+00 E= 2.659148D+00 Symmetry=eu - MO Center= 1.6D-12, 4.5D-12, 2.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.244689 1 C px 71 1.244689 2 C px - 124 0.915357 3 Br s 349 -0.915357 6 Br s - 15 -0.841000 1 C py 72 -0.841000 2 C py - 30 0.740972 1 C d -2 87 -0.740972 2 C d -2 - 123 -0.725246 3 Br s 348 0.725246 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.659148D+00 Symmetry=eu - MO Center= 3.0D-12, -1.8D-12, 1.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.244689 1 C py 72 1.244689 2 C py - 292 0.935887 5 Br py 442 0.935887 7 Br py - 274 0.881308 5 Br s 424 -0.881308 7 Br s - 14 0.841000 1 C px 71 0.841000 2 C px - 34 0.740972 1 C d 2 91 -0.740972 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.659583D+00 Symmetry=a1g - MO Center= 2.1D-12, 5.1D-13, -1.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.600248 1 C d 0 89 0.600248 2 C d 0 - 5 -0.380249 1 C s 62 -0.380249 2 C s - 7 0.354784 1 C s 64 0.354784 2 C s - 185 0.312582 3 Br g 0 260 0.312582 4 Br g 0 - 335 0.312582 5 Br g 0 410 0.312582 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.668103D+00 Symmetry=eg - MO Center= -9.9D-14, -4.3D-12, -8.3D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.292944 1 C px 74 -0.292944 2 C px - 336 0.265076 5 Br g 1 486 0.265076 7 Br g 1 - 125 0.245193 3 Br s 350 0.245193 6 Br s - 321 -0.226148 5 Br f 1 471 0.226148 7 Br f 1 - 185 0.223665 3 Br g 0 410 0.223665 6 Br g 0 - - Vector 338 Occ=0.000000D+00 E= 2.668103D+00 Symmetry=eg - MO Center= -8.8D-14, 2.3D-12, -4.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.292944 1 C py 75 -0.292944 2 C py - 275 0.243319 5 Br s 425 0.243319 7 Br s - 335 0.221957 5 Br g 0 485 0.221957 7 Br g 0 - 187 -0.211045 3 Br g 2 412 -0.211045 6 Br g 2 - 186 0.208665 3 Br g 1 411 0.208665 6 Br g 1 - - Vector 339 Occ=0.000000D+00 E= 2.675646D+00 Symmetry=a1u - MO Center= 3.2D-12, 2.2D-12, -2.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.205649 3 Br g 2 412 -0.205649 6 Br g 2 - 244 -0.197578 4 Br f -1 321 0.197578 5 Br f 1 - 471 0.197578 7 Br f 1 544 -0.197578 8 Br f -1 - 258 0.178097 4 Br g -2 333 -0.178097 5 Br g -2 - 483 0.178097 7 Br g -2 558 -0.178097 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685521D+00 Symmetry=a2g - MO Center= 5.4D-13, 1.5D-13, 3.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.284161 4 Br g -1 336 -0.284161 5 Br g 1 - 486 -0.284161 7 Br g 1 559 0.284161 8 Br g -1 - 184 -0.208021 3 Br g -1 186 0.208021 3 Br g 1 - 409 -0.208021 6 Br g -1 411 0.208021 6 Br g 1 - 187 -0.197140 3 Br g 2 412 -0.197140 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.690837D+00 Symmetry=a2u - MO Center= 1.2D-12, 2.6D-14, 1.0D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.574877 1 C s 64 -3.574877 2 C s - 6 -1.651734 1 C s 63 1.651734 2 C s - 16 -1.213254 1 C pz 73 -1.213254 2 C pz - 5 0.721671 1 C s 62 -0.721671 2 C s - 170 0.344620 3 Br f 0 245 0.344620 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.694828D+00 Symmetry=eu - MO Center= -8.0D-13, 3.2D-12, 3.7D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.240271 3 Br s 350 -3.240271 6 Br s - 14 2.618317 1 C px 71 2.618317 2 C px - 200 -2.163274 4 Br s 500 2.163274 8 Br s - 15 -1.769118 1 C py 72 -1.769118 2 C py - 142 -1.732422 3 Br py 367 -1.732422 6 Br py - - Vector 343 Occ=0.000000D+00 E= 2.694828D+00 Symmetry=eu - MO Center= 1.0D-12, -5.3D-13, 1.6D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.119738 5 Br s 425 -3.119738 7 Br s - 15 2.618317 1 C py 72 2.618317 2 C py - 200 -2.492576 4 Br s 500 2.492576 8 Br s - 292 2.251052 5 Br py 442 2.251052 7 Br py - 216 1.828917 4 Br px 516 1.828917 8 Br px - - Vector 344 Occ=0.000000D+00 E= 2.705096D+00 Symmetry=eu - MO Center= 6.2D-14, 5.0D-13, -4.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.751760 1 C px 71 0.751760 2 C px - 125 0.694310 3 Br s 350 -0.694310 6 Br s - 33 -0.654048 1 C d 1 90 0.654048 2 C d 1 - 15 -0.507946 1 C py 72 -0.507946 2 C py - 200 -0.463533 4 Br s 500 0.463533 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.705096D+00 Symmetry=eu - MO Center= 4.5D-13, -1.6D-13, -1.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.751760 1 C py 72 0.751760 2 C py - 275 0.668481 5 Br s 425 -0.668481 7 Br s - 31 0.654048 1 C d -1 88 -0.654048 2 C d -1 - 292 0.545857 5 Br py 442 0.545857 7 Br py - 200 -0.534099 4 Br s 500 0.534099 8 Br s - - Vector 346 Occ=0.000000D+00 E= 2.711407D+00 Symmetry=a2u - MO Center= 1.1D-12, 2.7D-13, 1.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 3.928381 1 C pz 73 3.928381 2 C pz - 124 -1.358677 3 Br s 199 -1.358677 4 Br s - 274 -1.358677 5 Br s 349 1.358677 6 Br s - 424 1.358677 7 Br s 499 1.358677 8 Br s - 32 -1.316976 1 C d 0 89 1.316976 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719975D+00 Symmetry=eg - MO Center= -2.7D-11, -8.4D-11, -1.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.526768 1 C px 74 1.526768 2 C px - 14 1.496599 1 C px 71 -1.496599 2 C px - 216 0.556957 4 Br px 321 -0.556423 5 Br f 1 - 471 0.556423 7 Br f 1 516 -0.556957 8 Br px - 30 0.542517 1 C d -2 87 0.542517 2 C d -2 - - Vector 348 Occ=0.000000D+00 E= 2.719975D+00 Symmetry=eg - MO Center= -2.2D-11, 7.4D-12, 5.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -1.526768 1 C py 75 1.526768 2 C py - 15 1.496599 1 C py 72 -1.496599 2 C py - 292 0.618714 5 Br py 442 -0.618714 7 Br py - 34 0.542517 1 C d 2 91 0.542517 2 C d 2 - 244 0.490856 4 Br f -1 544 -0.490856 8 Br f -1 - - Vector 349 Occ=0.000000D+00 E= 2.722063D+00 Symmetry=a1u - MO Center= 4.8D-11, 7.7D-11, 5.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.416458 4 Br f -1 321 -0.416458 5 Br f 1 - 471 -0.416458 7 Br f 1 544 0.416458 8 Br f -1 - 169 -0.304868 3 Br f -1 171 0.304868 3 Br f 1 - 394 -0.304868 6 Br f -1 396 0.304868 6 Br f 1 - 251 -0.262048 4 Br f -1 328 0.262048 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.763054D+00 Symmetry=a1g - MO Center= 2.1D-12, -1.4D-12, 4.3D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.544719 1 C s 64 4.544719 2 C s - 16 2.129881 1 C pz 73 -2.129881 2 C pz - 6 2.030464 1 C s 63 2.030464 2 C s - 125 -1.873930 3 Br s 200 -1.873930 4 Br s - 275 -1.873930 5 Br s 350 -1.873930 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.763959D+00 Symmetry=eu - MO Center= 3.7D-13, 1.5D-12, 4.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.851909 3 Br s 350 -2.851909 6 Br s - 14 2.349970 1 C px 71 2.349970 2 C px - 200 -1.903990 4 Br s 500 1.903990 8 Br s - 30 1.789329 1 C d -2 87 -1.789329 2 C d -2 - 15 -1.587812 1 C py 72 -1.587812 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.763959D+00 Symmetry=eu - MO Center= 1.1D-12, -3.3D-13, -3.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.745820 5 Br s 425 -2.745820 7 Br s - 15 2.349970 1 C py 72 2.349970 2 C py - 200 -2.193832 4 Br s 500 2.193832 8 Br s - 292 1.869956 5 Br py 442 1.869956 7 Br py - 34 1.789329 1 C d 2 91 -1.789329 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.772990D+00 Symmetry=eu - MO Center= -6.6D-12, 4.4D-12, -4.4D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.618287 3 Br s 350 -0.618287 6 Br s - 30 0.516901 1 C d -2 87 -0.516901 2 C d -2 - 143 -0.426913 3 Br pz 368 -0.426913 6 Br pz - 168 0.420579 3 Br f -2 393 0.420579 6 Br f -2 - 200 -0.412781 4 Br s 500 0.412781 8 Br s - - Vector 354 Occ=0.000000D+00 E= 2.772990D+00 Symmetry=eu - MO Center= -3.4D-12, -7.6D-12, -3.6D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.595287 5 Br s 425 -0.595287 7 Br s - 34 0.516901 1 C d 2 91 -0.516901 2 C d 2 - 200 -0.475617 4 Br s 500 0.475617 8 Br s - 292 0.433830 5 Br py 442 0.433830 7 Br py - 293 -0.411032 5 Br pz 443 -0.411032 7 Br pz - - Vector 355 Occ=0.000000D+00 E= 2.773603D+00 Symmetry=eg - MO Center= 1.0D-11, -1.5D-13, 4.9D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.338348 3 Br s 350 1.338348 6 Br s - 18 -1.037278 1 C py 75 1.037278 2 C py - 275 -0.912740 5 Br s 425 -0.912740 7 Br s - 15 -0.793307 1 C py 72 0.793307 2 C py - 124 -0.680922 3 Br s 349 -0.680922 6 Br s - - Vector 356 Occ=0.000000D+00 E= 2.773603D+00 Symmetry=eg - MO Center= -1.7D-12, 2.8D-12, 1.5D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.299666 4 Br s 500 1.299666 8 Br s - 17 -1.037278 1 C px 74 1.037278 2 C px - 275 -1.018421 5 Br s 425 -1.018421 7 Br s - 14 -0.793307 1 C px 71 0.793307 2 C px - 18 -0.677027 1 C py 75 0.677027 2 C py - - Vector 357 Occ=0.000000D+00 E= 2.788229D+00 Symmetry=eg - MO Center= -9.7D-12, -1.6D-12, 8.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.980241 4 Br s 500 2.980241 8 Br s - 33 2.543622 1 C d 1 90 2.543622 2 C d 1 - 17 -2.493944 1 C px 74 2.493944 2 C px - 216 -2.134052 4 Br px 516 2.134052 8 Br px - 14 -1.994034 1 C px 71 1.994034 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.788229D+00 Symmetry=eg - MO Center= 3.3D-13, 1.1D-13, 1.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.721477 5 Br s 425 2.721477 7 Br s - 31 2.543622 1 C d -1 88 2.543622 2 C d -1 - 18 2.493944 1 C py 75 -2.493944 2 C py - 125 -2.440451 3 Br s 350 -2.440451 6 Br s - 15 1.994034 1 C py 72 -1.994034 2 C py - - Vector 359 Occ=0.000000D+00 E= 2.789261D+00 Symmetry=a2u - MO Center= 9.3D-12, 1.8D-12, -1.2D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.315861 1 C pz 73 2.315861 2 C pz - 7 1.494255 1 C s 64 -1.494255 2 C s - 125 -1.428028 3 Br s 200 -1.428028 4 Br s - 275 -1.428028 5 Br s 350 1.428028 6 Br s - 425 1.428028 7 Br s 500 1.428028 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.804950D+00 Symmetry=eg - MO Center= -6.2D-13, -1.9D-13, -1.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.175525 1 C px 71 -1.175525 2 C px - 124 1.098773 3 Br s 349 1.098773 6 Br s - 15 -0.969503 1 C py 72 0.969503 2 C py - 123 -0.795314 3 Br s 348 -0.795314 6 Br s - 199 -0.640781 4 Br s 499 -0.640781 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.804950D+00 Symmetry=eg - MO Center= -5.0D-14, -1.9D-13, -3.6D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.175525 1 C py 72 -1.175525 2 C py - 274 1.004332 5 Br s 424 1.004332 7 Br s - 14 0.969503 1 C px 71 -0.969503 2 C px - 199 -0.898799 4 Br s 499 -0.898799 8 Br s - 292 0.781590 5 Br py 442 -0.781590 7 Br py - - Vector 362 Occ=0.000000D+00 E= 2.824050D+00 Symmetry=a1g - MO Center= 1.0D-12, -3.6D-14, 7.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.517800 1 C s 64 3.517800 2 C s - 125 -1.415481 3 Br s 200 -1.415481 4 Br s - 275 -1.415481 5 Br s 350 -1.415481 6 Br s - 425 -1.415481 7 Br s 500 -1.415481 8 Br s - 16 1.240782 1 C pz 73 -1.240782 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.841817D+00 Symmetry=eu - MO Center= -5.7D-13, 5.4D-13, -1.7D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.824063 1 C py 72 1.824063 2 C py - 34 -1.616344 1 C d 2 91 1.616344 2 C d 2 - 275 1.331831 5 Br s 425 -1.331831 7 Br s - 14 1.232475 1 C px 71 1.232475 2 C px - 200 -1.064098 4 Br s 500 1.064098 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.841817D+00 Symmetry=eu - MO Center= 2.1D-15, -4.7D-13, 7.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.824063 1 C px 71 1.824063 2 C px - 30 -1.616344 1 C d -2 87 1.616344 2 C d -2 - 125 1.383290 3 Br s 350 -1.383290 6 Br s - 15 -1.232475 1 C py 72 -1.232475 2 C py - 291 -1.059840 5 Br px 441 -1.059840 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.850782D+00 Symmetry=a1u - MO Center= -2.2D-12, -1.3D-12, -3.6D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.444058 3 Br f 2 397 0.444058 6 Br f 2 - 243 0.384565 4 Br f -2 318 -0.384565 5 Br f -2 - 468 -0.384565 7 Br f -2 543 0.384565 8 Br f -2 - 179 -0.296110 3 Br f 2 404 -0.296110 6 Br f 2 - 250 -0.256439 4 Br f -2 325 0.256439 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.855019D+00 Symmetry=eg - MO Center= 1.8D-13, 1.6D-12, 1.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.331208 1 C px 71 -3.331208 2 C px - 33 2.139489 1 C d 1 90 2.139489 2 C d 1 - 34 1.209765 1 C d 2 91 1.209765 2 C d 2 - 30 1.136982 1 C d -2 87 1.136982 2 C d -2 - 218 1.069137 4 Br pz 518 -1.069137 8 Br pz - - Vector 367 Occ=0.000000D+00 E= 2.855019D+00 Symmetry=eg - MO Center= 2.0D-12, 3.5D-13, 9.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.331208 1 C py 72 -3.331208 2 C py - 31 -2.139489 1 C d -1 88 -2.139489 2 C d -1 - 30 -1.209765 1 C d -2 87 -1.209765 2 C d -2 - 34 1.136982 1 C d 2 91 1.136982 2 C d 2 - 293 -1.051514 5 Br pz 443 1.051514 7 Br pz - - Vector 368 Occ=0.000000D+00 E= 2.861730D+00 Symmetry=a2g - MO Center= -1.7D-13, -5.3D-14, 3.6D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.376430 3 Br f 2 397 -0.376430 6 Br f 2 - 243 0.325998 4 Br f -2 318 -0.325998 5 Br f -2 - 468 0.325998 7 Br f -2 543 -0.325998 8 Br f -2 - 244 -0.279041 4 Br f -1 321 0.279041 5 Br f 1 - 471 -0.279041 7 Br f 1 544 0.279041 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.867195D+00 Symmetry=a2u - MO Center= 1.3D-12, -3.1D-13, 3.5D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.511181 1 C pz 73 17.511181 2 C pz - 7 -13.849159 1 C s 64 13.849159 2 C s - 32 -4.830669 1 C d 0 89 4.830669 2 C d 0 - 6 -4.652488 1 C s 63 4.652488 2 C s - 124 -2.174671 3 Br s 199 -2.174671 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.903231D+00 Symmetry=eu - MO Center= 3.2D-13, -5.2D-13, 3.0D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.607264 1 C py 72 4.607264 2 C py - 275 4.410763 5 Br s 425 -4.410763 7 Br s - 200 -3.524070 4 Br s 292 3.515959 5 Br py - 442 3.515959 7 Br py 500 3.524070 8 Br s - 14 3.112997 1 C px 71 3.112997 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.903231D+00 Symmetry=eu - MO Center= 4.1D-13, 1.6D-13, 8.8D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.607264 1 C px 71 4.607264 2 C px - 125 4.581178 3 Br s 350 -4.581178 6 Br s - 15 -3.112997 1 C py 72 -3.112997 2 C py - 200 -3.058488 4 Br s 500 3.058488 8 Br s - 142 -2.708545 3 Br py 367 -2.708545 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.906171D+00 Symmetry=eu - MO Center= 2.7D-13, 1.8D-13, 5.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.151380 1 C px 71 2.151380 2 C px - 125 2.126838 3 Br s 350 -2.126838 6 Br s - 30 1.543311 1 C d -2 87 -1.543311 2 C d -2 - 15 -1.453629 1 C py 72 -1.453629 2 C py - 141 1.449787 3 Br px 366 1.449787 6 Br px - - Vector 373 Occ=0.000000D+00 E= 2.906171D+00 Symmetry=eu - MO Center= -6.9D-13, 3.6D-13, -1.5D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.151380 1 C py 72 2.151380 2 C py - 275 2.047721 5 Br s 425 -2.047721 7 Br s - 292 1.893306 5 Br py 442 1.893306 7 Br py - 200 -1.636070 4 Br s 500 1.636070 8 Br s - 34 1.543311 1 C d 2 91 -1.543311 2 C d 2 - - Vector 374 Occ=0.000000D+00 E= 2.919517D+00 Symmetry=eg - MO Center= 8.3D-14, 8.9D-14, 2.6D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.419093 3 Br s 350 1.419093 6 Br s - 15 -1.193650 1 C py 72 1.193650 2 C py - 14 1.070072 1 C px 71 -1.070072 2 C px - 141 0.855867 3 Br px 366 -0.855867 6 Br px - 142 -0.850825 3 Br py 367 0.850825 6 Br py - - Vector 375 Occ=0.000000D+00 E= 2.919517D+00 Symmetry=eg - MO Center= -6.8D-14, -7.0D-13, 2.5D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.267705 4 Br s 500 -1.267705 8 Br s - 14 1.193650 1 C px 71 -1.193650 2 C px - 275 1.190236 5 Br s 425 1.190236 7 Br s - 15 1.070072 1 C py 72 -1.070072 2 C py - 216 1.048990 4 Br px 516 -1.048990 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.959845D+00 Symmetry=a2g - MO Center= -3.2D-13, -6.4D-14, 5.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.352981 3 Br f 2 397 -0.352981 6 Br f 2 - 243 0.305690 4 Br f -2 318 -0.305690 5 Br f -2 - 468 0.305690 7 Br f -2 543 -0.305690 8 Br f -2 - 244 0.263941 4 Br f -1 321 -0.263941 5 Br f 1 - 471 0.263941 7 Br f 1 544 -0.263941 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.964286D+00 Symmetry=a1g - MO Center= -6.2D-14, 7.3D-14, -7.3D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.228012 1 C d 0 89 3.228012 2 C d 0 - 6 -1.961506 1 C s 63 -1.961506 2 C s - 16 -1.543289 1 C pz 73 1.543289 2 C pz - 124 0.844434 3 Br s 199 0.844434 4 Br s - 274 0.844434 5 Br s 349 0.844434 6 Br s - - Vector 378 Occ=0.000000D+00 E= 2.974165D+00 Symmetry=a2u - MO Center= -4.1D-13, 1.6D-13, 1.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.026533 1 C pz 73 5.026533 2 C pz - 7 3.733934 1 C s 64 -3.733934 2 C s - 6 -2.288675 1 C s 63 2.288675 2 C s - 32 -2.005957 1 C d 0 89 2.005957 2 C d 0 - 216 1.514006 4 Br px 292 -1.514006 5 Br py - - Vector 379 Occ=0.000000D+00 E= 3.023724D+00 Symmetry=eu - MO Center= 9.5D-13, 3.7D-14, 8.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.357924 1 C py 72 4.357924 2 C py - 14 3.410914 1 C px 71 3.410914 2 C px - 292 3.188467 5 Br py 442 3.188467 7 Br py - 275 2.892653 5 Br s 425 -2.892653 7 Br s - 216 2.771636 4 Br px 516 2.771636 8 Br px - - Vector 380 Occ=0.000000D+00 E= 3.023724D+00 Symmetry=eu - MO Center= 2.4D-14, 8.6D-13, 5.0D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.357924 1 C px 71 4.357924 2 C px - 15 -3.410914 1 C py 72 -3.410914 2 C py - 125 3.120531 3 Br s 350 -3.120531 6 Br s - 124 2.576705 3 Br s 349 -2.576705 6 Br s - 141 2.511974 3 Br px 142 -2.518199 3 Br py - - Vector 381 Occ=0.000000D+00 E= 3.053615D+00 Symmetry=eg - MO Center= -4.4D-12, -5.7D-12, -1.9D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.273268 1 C px 71 -10.273268 2 C px - 216 4.541988 4 Br px 516 -4.541988 8 Br px - 200 -4.360089 4 Br s 500 -4.360089 8 Br s - 125 3.657038 3 Br s 350 3.657038 6 Br s - 199 -3.428779 4 Br s 499 -3.428779 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.053615D+00 Symmetry=eg - MO Center= -7.5D-13, -1.1D-13, 1.9D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.273268 1 C py 72 -10.273268 2 C py - 292 4.837927 5 Br py 442 -4.837927 7 Br py - 275 4.628691 5 Br s 425 4.628691 7 Br s - 274 3.640007 5 Br s 424 3.640007 7 Br s - 273 -2.945250 5 Br s 423 -2.945250 7 Br s - - Vector 383 Occ=0.000000D+00 E= 3.106058D+00 Symmetry=a1u - MO Center= -1.4D-13, -1.3D-13, -3.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.307533 4 Br py 285 0.307533 5 Br px - 435 0.307533 7 Br px 511 0.307533 8 Br py - 167 0.273468 3 Br f -3 173 0.273468 3 Br f 3 - 242 0.273468 4 Br f -3 248 0.273468 4 Br f 3 - 317 0.273468 5 Br f -3 323 0.273468 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.145893D+00 Symmetry=a1g - MO Center= -6.6D-12, -6.5D-13, 7.1D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.381396 1 C pz 73 -2.381396 2 C pz - 6 2.150281 1 C s 63 2.150281 2 C s - 13 -1.372720 1 C pz 70 1.372720 2 C pz - 7 -0.477312 1 C s 32 -0.477633 1 C d 0 - 64 -0.477312 2 C s 89 -0.477633 2 C d 0 - - Vector 385 Occ=0.000000D+00 E= 3.147085D+00 Symmetry=eu - MO Center= 7.9D-12, 4.3D-12, 7.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.772429 1 C px 71 8.772429 2 C px - 15 8.533943 1 C py 72 8.533943 2 C py - 216 6.767271 4 Br px 516 6.767271 8 Br px - 292 6.659809 5 Br py 442 6.659809 7 Br py - 34 6.338176 1 C d 2 91 -6.338176 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.147085D+00 Symmetry=eu - MO Center= 1.4D-12, -1.1D-12, -8.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 -8.772429 1 C py 72 -8.772429 2 C py - 14 8.533943 1 C px 71 8.533943 2 C px - 125 6.907720 3 Br s 350 -6.907720 6 Br s - 30 6.338176 1 C d -2 87 -6.338176 2 C d -2 - 124 6.109459 3 Br s 349 -6.109459 6 Br s - - Vector 387 Occ=0.000000D+00 E= 3.201082D+00 Symmetry=a2u - MO Center= 1.6D-11, 3.1D-12, 7.6D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.458380 1 C s 64 -13.458380 2 C s - 6 4.412851 1 C s 63 -4.412851 2 C s - 16 -3.943034 1 C pz 73 -3.943034 2 C pz - 5 -2.453141 1 C s 62 2.453141 2 C s - 125 -2.024807 3 Br s 200 -2.024807 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.207469D+00 Symmetry=eg - MO Center= -1.3D-11, 6.9D-12, 6.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.645550 1 C px 71 -8.645550 2 C px - 125 3.413495 3 Br s 216 3.421451 4 Br px - 350 3.413495 6 Br s 516 -3.421451 8 Br px - 200 -3.280830 4 Br s 500 -3.280830 8 Br s - 142 -2.770434 3 Br py 367 2.770434 6 Br py - - Vector 389 Occ=0.000000D+00 E= 3.207469D+00 Symmetry=eg - MO Center= 5.6D-14, -6.7D-12, -1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.645550 1 C py 72 -8.645550 2 C py - 292 4.094769 5 Br py 442 -4.094769 7 Br py - 275 3.864970 5 Br s 425 3.864970 7 Br s - 274 2.959056 5 Br s 424 2.959056 7 Br s - 14 2.637587 1 C px 71 -2.637587 2 C px - - Vector 390 Occ=0.000000D+00 E= 3.239457D+00 Symmetry=a2g - MO Center= -2.8D-13, 1.9D-13, 3.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.313331 4 Br f -1 321 -0.313331 5 Br f 1 - 471 0.313331 7 Br f 1 544 -0.313331 8 Br f -1 - 251 -0.311763 4 Br f -1 328 0.311763 5 Br f 1 - 478 -0.311763 7 Br f 1 551 0.311763 8 Br f -1 - 166 -0.279850 3 Br d 2 391 -0.279850 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.255793D+00 Symmetry=eu - MO Center= 4.3D-13, 3.1D-12, -8.6D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.278765 1 C px 71 3.278765 2 C px - 125 2.661346 3 Br s 350 -2.661346 6 Br s - 30 2.386566 1 C d -2 87 -2.386566 2 C d -2 - 15 -2.175087 1 C py 72 -2.175087 2 C py - 141 2.106244 3 Br px 366 2.106244 6 Br px - - Vector 392 Occ=0.000000D+00 E= 3.255793D+00 Symmetry=eu - MO Center= 3.1D-13, -6.9D-14, -3.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.278765 1 C py 72 3.278765 2 C py - 292 2.718660 5 Br py 442 2.718660 7 Br py - 275 2.574077 5 Br s 425 -2.574077 7 Br s - 34 2.386566 1 C d 2 91 -2.386566 2 C d 2 - 14 2.175087 1 C px 71 2.175087 2 C px - - Vector 393 Occ=0.000000D+00 E= 3.271784D+00 Symmetry=eg - MO Center= 1.4D-12, -6.8D-14, 5.6D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.793496 1 C d 1 90 6.793496 2 C d 1 - 216 -3.793444 4 Br px 516 3.793444 8 Br px - 200 3.576864 4 Br s 500 3.576864 8 Br s - 125 -3.219996 3 Br s 350 -3.219996 6 Br s - 142 2.685953 3 Br py 367 -2.685953 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.271784D+00 Symmetry=eg - MO Center= -1.4D-12, 3.0D-12, 2.0D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.793496 1 C d -1 88 6.793496 2 C d -1 - 292 4.198927 5 Br py 442 -4.198927 7 Br py - 275 3.924169 5 Br s 425 3.924169 7 Br s - 274 2.713503 5 Br s 424 2.713503 7 Br s - 125 -2.271140 3 Br s 350 -2.271140 6 Br s - - Vector 395 Occ=0.000000D+00 E= 3.302451D+00 Symmetry=eu - MO Center= -1.2D-12, -3.5D-12, -8.1D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.913128 1 C d 2 91 -2.913128 2 C d 2 - 200 -2.024729 4 Br s 500 2.024729 8 Br s - 216 1.923464 4 Br px 516 1.923464 8 Br px - 14 1.885381 1 C px 71 1.885381 2 C px - 275 1.891405 5 Br s 425 -1.891405 7 Br s - - Vector 396 Occ=0.000000D+00 E= 3.302451D+00 Symmetry=eu - MO Center= 1.4D-12, -1.3D-12, 3.4D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.913128 1 C d -2 87 -2.913128 2 C d -2 - 125 2.260981 3 Br s 350 -2.260981 6 Br s - 15 -1.885381 1 C py 72 -1.885381 2 C py - 124 1.736040 3 Br s 349 -1.736040 6 Br s - 14 1.675410 1 C px 71 1.675410 2 C px - - Vector 397 Occ=0.000000D+00 E= 3.325728D+00 Symmetry=a2u - MO Center= 7.6D-13, -9.1D-13, -1.4D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.582442 1 C s 64 -13.582442 2 C s - 6 2.911237 1 C s 63 -2.911237 2 C s - 125 -2.334875 3 Br s 200 -2.334875 4 Br s - 216 2.324471 4 Br px 275 -2.334875 5 Br s - 292 -2.324471 5 Br py 350 2.334875 6 Br s - - Vector 398 Occ=0.000000D+00 E= 3.362359D+00 Symmetry=a1g - MO Center= 1.5D-13, -4.7D-13, 1.3D-11, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.133768 1 C s 64 8.133768 2 C s - 6 5.078784 1 C s 63 5.078784 2 C s - 16 4.053733 1 C pz 73 -4.053733 2 C pz - 32 -3.046165 1 C d 0 89 -3.046165 2 C d 0 - 125 -3.048630 3 Br s 200 -3.048630 4 Br s - - Vector 399 Occ=0.000000D+00 E= 3.417651D+00 Symmetry=a1g - MO Center= 2.3D-13, -2.6D-13, -8.2D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.914159 1 C s 63 4.914159 2 C s - 32 -2.394401 1 C d 0 89 -2.394401 2 C d 0 - 5 -0.945721 1 C s 62 -0.945721 2 C s - 240 0.939376 4 Br d 1 313 0.939376 5 Br d -1 - 463 0.939376 7 Br d -1 540 0.939376 8 Br d 1 - - Vector 400 Occ=0.000000D+00 E= 3.421875D+00 Symmetry=eg - MO Center= -3.5D-13, 7.8D-13, -4.5D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.142597 3 Br s 350 1.142597 6 Br s - 14 0.777208 1 C px 71 -0.777208 2 C px - 15 -0.727548 1 C py 72 0.727548 2 C py - 141 0.683964 3 Br px 142 -0.685237 3 Br py - 366 -0.683964 6 Br px 367 0.685237 6 Br py - - Vector 401 Occ=0.000000D+00 E= 3.421875D+00 Symmetry=eg - MO Center= -3.4D-13, -2.7D-13, -1.2D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.008372 5 Br s 425 -1.008372 7 Br s - 200 0.970664 4 Br s 500 0.970664 8 Br s - 292 -0.828650 5 Br py 442 0.828650 7 Br py - 216 -0.798190 4 Br px 516 0.798190 8 Br px - 15 -0.777208 1 C py 72 0.777208 2 C py - - Vector 402 Occ=0.000000D+00 E= 3.445439D+00 Symmetry=a1u - MO Center= -8.5D-13, -1.5D-12, -3.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.641188 1 C f -3 48 0.641188 1 C f 3 - 99 0.641188 2 C f -3 105 0.641188 2 C f 3 - 166 0.591996 3 Br d 2 391 -0.591996 6 Br d 2 - 237 0.512684 4 Br d -2 312 -0.512684 5 Br d -2 - 462 0.512684 7 Br d -2 537 -0.512684 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.473598D+00 Symmetry=eg - MO Center= -1.8D-12, 7.4D-13, 4.5D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.220885 1 C f 1 103 -1.220885 2 C f 1 - 216 -0.900718 4 Br px 516 0.900718 8 Br px - 14 -0.867845 1 C px 71 0.867845 2 C px - 141 -0.784633 3 Br px 366 0.784633 6 Br px - 124 -0.731578 3 Br s 349 -0.731578 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.473598D+00 Symmetry=eg - MO Center= -6.6D-13, 1.0D-13, -2.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.220885 1 C f -1 101 -1.220885 2 C f -1 - 292 1.081852 5 Br py 442 -1.081852 7 Br py - 15 0.867845 1 C py 72 -0.867845 2 C py - 274 0.788651 5 Br s 424 0.788651 7 Br s - 31 0.676321 1 C d -1 88 0.676321 2 C d -1 - - Vector 405 Occ=0.000000D+00 E= 3.519803D+00 Symmetry=a2u - MO Center= 2.6D-12, -6.1D-13, 1.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.942434 1 C s 63 -5.942434 2 C s - 16 5.131458 1 C pz 73 5.131458 2 C pz - 7 -3.729692 1 C s 64 3.729692 2 C s - 5 -1.816594 1 C s 62 1.816594 2 C s - 216 1.572013 4 Br px 292 -1.572013 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.560409D+00 Symmetry=eu - MO Center= 1.9D-13, -1.2D-12, -4.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.549763 1 C d 2 91 -2.549763 2 C d 2 - 166 1.422176 3 Br d 2 391 -1.422176 6 Br d 2 - 31 -1.241481 1 C d -1 88 1.241481 2 C d -1 - 15 -1.063768 1 C py 72 -1.063768 2 C py - 141 1.028216 3 Br px 366 1.028216 6 Br px - - Vector 407 Occ=0.000000D+00 E= 3.560409D+00 Symmetry=eu - MO Center= 5.7D-13, 1.9D-13, 9.7D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.549763 1 C d -2 87 -2.549763 2 C d -2 - 291 1.316891 5 Br px 441 1.316891 7 Br px - 33 1.241481 1 C d 1 90 -1.241481 2 C d 1 - 312 1.172061 5 Br d -2 462 -1.172061 7 Br d -2 - 217 -1.115956 4 Br py 517 -1.115956 8 Br py - - Vector 408 Occ=0.000000D+00 E= 3.627251D+00 Symmetry=a1g - MO Center= -3.6D-13, -7.7D-13, -1.5D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 10.074138 1 C s 63 10.074138 2 C s - 16 5.468615 1 C pz 73 -5.468615 2 C pz - 5 -2.926712 1 C s 62 -2.926712 2 C s - 216 2.135376 4 Br px 292 -2.135376 5 Br py - 442 2.135376 7 Br py 516 -2.135376 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.659274D+00 Symmetry=eg - MO Center= 7.4D-13, 1.7D-12, 3.6D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.499594 1 C d -1 88 4.499594 2 C d -1 - 18 3.336172 1 C py 75 -3.336172 2 C py - 34 -2.025341 1 C d 2 91 -2.025341 2 C d 2 - 275 1.863966 5 Br s 425 1.863966 7 Br s - 30 1.796989 1 C d -2 87 1.796989 2 C d -2 - - Vector 410 Occ=0.000000D+00 E= 3.659274D+00 Symmetry=eg - MO Center= -1.0D-12, 3.6D-14, 7.0D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.499594 1 C d 1 90 4.499594 2 C d 1 - 17 -3.336172 1 C px 74 3.336172 2 C px - 30 2.025341 1 C d -2 87 2.025341 2 C d -2 - 34 1.796989 1 C d 2 91 1.796989 2 C d 2 - 200 1.805231 4 Br s 500 1.805231 8 Br s - - Vector 411 Occ=0.000000D+00 E= 3.764599D+00 Symmetry=a2g - MO Center= 1.7D-13, -1.4D-15, 3.9D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.936055 1 C f -3 48 0.936055 1 C f 3 - 99 -0.936055 2 C f -3 105 -0.936055 2 C f 3 - 166 0.668223 3 Br d 2 391 0.668223 6 Br d 2 - 237 0.578698 4 Br d -2 312 -0.578698 5 Br d -2 - 462 -0.578698 7 Br d -2 537 0.578698 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.806579D+00 Symmetry=a2u - MO Center= -1.6D-13, 2.2D-13, 1.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.181253 1 C s 63 -15.181253 2 C s - 7 9.554963 1 C s 64 -9.554963 2 C s - 5 -6.036272 1 C s 62 6.036272 2 C s - 125 -4.068995 3 Br s 200 -4.068995 4 Br s - 275 -4.068995 5 Br s 350 4.068995 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.820191D+00 Symmetry=eu - MO Center= 1.4D-13, 4.1D-13, 3.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.484384 1 C d 1 90 -1.484384 2 C d 1 - 31 1.252503 1 C d -1 88 -1.252503 2 C d -1 - 43 -1.061812 1 C f -2 100 -1.061812 2 C f -2 - 143 -1.000821 3 Br pz 368 -1.000821 6 Br pz - 163 0.892085 3 Br d -1 165 0.887708 3 Br d 1 - - Vector 414 Occ=0.000000D+00 E= 3.820191D+00 Symmetry=eu - MO Center= 9.0D-13, 2.7D-13, -1.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.484384 1 C d -1 88 -1.484384 2 C d -1 - 33 -1.252503 1 C d 1 90 1.252503 2 C d 1 - 313 1.108289 5 Br d -1 463 -1.108289 7 Br d -1 - 47 1.061812 1 C f 2 104 1.061812 2 C f 2 - 240 -1.006683 4 Br d 1 540 1.006683 8 Br d 1 - - Vector 415 Occ=0.000000D+00 E= 3.866993D+00 Symmetry=a1g - MO Center= -2.5D-13, -6.1D-13, -6.0D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.457023 1 C s 64 5.457023 2 C s - 13 3.278881 1 C pz 70 -3.278881 2 C pz - 5 -2.547316 1 C s 62 -2.547316 2 C s - 32 2.419609 1 C d 0 89 2.419609 2 C d 0 - 125 -2.297432 3 Br s 200 -2.297432 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.913556D+00 Symmetry=eg - MO Center= -1.1D-13, 1.6D-13, -5.1D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.919328 1 C py 72 -2.919328 2 C py - 125 -2.608453 3 Br s 350 -2.608453 6 Br s - 14 -2.337273 1 C px 71 2.337273 2 C px - 211 -1.845145 4 Br py 511 1.845145 8 Br py - 214 1.799178 4 Br py 514 -1.799178 8 Br py - - Vector 417 Occ=0.000000D+00 E= 3.913556D+00 Symmetry=eg - MO Center= 1.8D-13, 6.3D-14, 3.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.919328 1 C px 71 -2.919328 2 C px - 200 -2.403402 4 Br s 500 -2.403402 8 Br s - 15 2.337273 1 C py 72 -2.337273 2 C py - 275 2.114572 5 Br s 425 2.114572 7 Br s - 216 2.099924 4 Br px 516 -2.099924 8 Br px - - Vector 418 Occ=0.000000D+00 E= 3.997020D+00 Symmetry=a1g - MO Center= -8.1D-14, 5.0D-14, 1.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.358297 1 C s 64 3.358297 2 C s - 16 -3.306424 1 C pz 73 3.306424 2 C pz - 13 2.523407 1 C pz 70 -2.523407 2 C pz - 6 -2.173066 1 C s 63 -2.173066 2 C s - 140 -1.591933 3 Br pz 143 1.595208 3 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.024250D+00 Symmetry=eu - MO Center= -3.4D-13, 2.6D-13, -4.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.871064 5 Br pz 440 -1.871064 7 Br pz - 287 1.778494 5 Br pz 437 1.778494 7 Br pz - 215 1.504443 4 Br pz 515 1.504443 8 Br pz - 212 -1.430011 4 Br pz 512 -1.430011 8 Br pz - 293 1.195822 5 Br pz 443 1.195822 7 Br pz - - Vector 420 Occ=0.000000D+00 E= 4.024250D+00 Symmetry=eu - MO Center= -1.0D-13, -2.0D-13, -2.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.948850 3 Br pz 365 -1.948850 6 Br pz - 137 1.852431 3 Br pz 362 1.852431 6 Br pz - 215 1.291928 4 Br pz 515 1.291928 8 Br pz - 143 1.245536 3 Br pz 368 1.245536 6 Br pz - 212 -1.228011 4 Br pz 512 -1.228011 8 Br pz - - Vector 421 Occ=0.000000D+00 E= 4.034793D+00 Symmetry=eu - MO Center= 1.8D-14, 6.9D-14, 1.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.088335 5 Br s 425 -2.088335 7 Br s - 138 1.656883 3 Br px 363 1.656883 6 Br px - 141 -1.587962 3 Br px 366 -1.587962 6 Br px - 200 -1.564101 4 Br s 500 1.564101 8 Br s - 139 1.554997 3 Br py 364 1.554997 6 Br py - - Vector 422 Occ=0.000000D+00 E= 4.034793D+00 Symmetry=eu - MO Center= -7.2D-13, -1.4D-12, 2.6D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 288 2.193887 5 Br px 438 2.193887 7 Br px - 125 2.108735 3 Br s 350 -2.108735 6 Br s - 285 -2.037981 5 Br px 435 -2.037981 7 Br px - 291 -1.944058 5 Br px 441 -1.944058 7 Br px - 214 -1.680813 4 Br py 514 -1.680813 8 Br py - - Vector 423 Occ=0.000000D+00 E= 4.077706D+00 Symmetry=a1u - MO Center= 2.8D-14, 2.1D-14, -3.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.650834 4 Br py 288 -1.650834 5 Br px - 438 -1.650834 7 Br px 514 -1.650834 8 Br py - 211 1.623177 4 Br py 285 1.623177 5 Br px - 435 1.623177 7 Br px 511 1.623177 8 Br py - 138 1.208494 3 Br px 139 1.208494 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.101497D+00 Symmetry=a2u - MO Center= -2.2D-15, 4.6D-15, 1.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.471406 1 C s 64 -7.471406 2 C s - 140 1.461009 3 Br pz 215 1.461009 4 Br pz - 290 1.461009 5 Br pz 365 1.461009 6 Br pz - 440 1.461009 7 Br pz 515 1.461009 8 Br pz - 137 -1.399994 3 Br pz 212 -1.399994 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.153628D+00 Symmetry=eg - MO Center= 2.4D-14, 3.8D-13, 1.1D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 1.833125 3 Br pz 365 -1.833125 6 Br pz - 215 -1.758713 4 Br pz 515 1.758713 8 Br pz - 137 -1.640941 3 Br pz 362 1.640941 6 Br pz - 143 -1.595219 3 Br pz 368 1.595219 6 Br pz - 212 1.574330 4 Br pz 512 -1.574330 8 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.153628D+00 Symmetry=eg - MO Center= -1.9D-14, -3.4D-13, 4.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 2.073749 5 Br pz 440 -2.073749 7 Br pz - 287 -1.856338 5 Br pz 437 1.856338 7 Br pz - 293 -1.804614 5 Br pz 443 1.804614 7 Br pz - 215 -1.101317 4 Br pz 515 1.101317 8 Br pz - 212 0.985856 4 Br pz 512 -0.985856 8 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.156098D+00 Symmetry=a2g - MO Center= 5.4D-13, 8.2D-13, -6.6D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.758163 4 Br py 288 -1.758163 5 Br px - 438 1.758163 7 Br px 514 1.758163 8 Br py - 211 1.644427 4 Br py 285 1.644427 5 Br px - 435 -1.644427 7 Br px 511 -1.644427 8 Br py - 138 1.287065 3 Br px 139 1.287065 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.171609D+00 Symmetry=eg - MO Center= 4.5D-13, 4.1D-13, 3.7D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.389561 1 C px 68 -2.389561 2 C px - 17 -1.719770 1 C px 74 1.719770 2 C px - 216 1.225261 4 Br px 516 -1.225261 8 Br px - 141 1.148924 3 Br px 366 -1.148924 6 Br px - 291 1.141047 5 Br px 441 -1.141047 7 Br px - - Vector 429 Occ=0.000000D+00 E= 4.171609D+00 Symmetry=eg - MO Center= 4.4D-13, -2.6D-12, -1.8D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.389561 1 C py 69 -2.389561 2 C py - 18 -1.719770 1 C py 75 1.719770 2 C py - 292 1.202441 5 Br py 442 -1.202441 7 Br py - 142 1.194564 3 Br py 367 -1.194564 6 Br py - 11 -1.121534 1 C px 68 1.121534 2 C px - - Vector 430 Occ=0.000000D+00 E= 4.193391D+00 Symmetry=eu - MO Center= -6.4D-13, 4.1D-13, 4.0D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.262351 1 C px 68 2.262351 2 C px - 12 -1.535117 1 C py 69 -1.535117 2 C py - 141 1.499676 3 Br px 366 1.499676 6 Br px - 216 1.407527 4 Br px 516 1.407527 8 Br px - 125 1.360010 3 Br s 350 -1.360010 6 Br s - - Vector 431 Occ=0.000000D+00 E= 4.193391D+00 Symmetry=eu - MO Center= 1.7D-12, 2.5D-12, -3.3D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.262351 1 C py 69 2.262351 2 C py - 292 1.819437 5 Br py 442 1.819437 7 Br py - 11 1.535117 1 C px 68 1.535117 2 C px - 216 1.398350 4 Br px 516 1.398350 8 Br px - 275 1.308027 5 Br s 425 -1.308027 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.206995D+00 Symmetry=a2u - MO Center= 2.0D-13, 2.6D-13, 5.8D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.272078 1 C s 64 -4.272078 2 C s - 125 -2.963884 3 Br s 200 -2.963884 4 Br s - 275 -2.963884 5 Br s 350 2.963884 6 Br s - 425 2.963884 7 Br s 500 2.963884 8 Br s - 216 2.539292 4 Br px 292 -2.539292 5 Br py - - Vector 433 Occ=0.000000D+00 E= 4.326492D+00 Symmetry=a1g - MO Center= -4.0D-14, -1.5D-13, -8.5D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.094753 1 C s 64 5.094753 2 C s - 125 -1.998531 3 Br s 200 -1.998531 4 Br s - 275 -1.998531 5 Br s 350 -1.998531 6 Br s - 425 -1.998531 7 Br s 500 -1.998531 8 Br s - 213 -1.861010 4 Br px 289 1.861010 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.505664D+00 Symmetry=eg - MO Center= -1.3D-11, -3.2D-12, -1.9D-11, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.898909 4 Br s 500 5.898909 8 Br s - 216 -4.630021 4 Br px 516 4.630021 8 Br px - 14 -4.106315 1 C px 71 4.106315 2 C px - 275 -3.930234 5 Br s 425 -3.930234 7 Br s - 213 3.231018 4 Br px 513 -3.231018 8 Br px - - Vector 435 Occ=0.000000D+00 E= 4.505664D+00 Symmetry=eg - MO Center= -1.2D-13, 5.2D-14, 7.7D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.674858 3 Br s 350 5.674858 6 Br s - 275 -4.542352 5 Br s 425 -4.542352 7 Br s - 15 -4.106315 1 C py 72 4.106315 2 C py - 292 -3.491736 5 Br py 442 3.491736 7 Br py - 141 3.330817 3 Br px 366 -3.330817 6 Br px - - Vector 436 Occ=0.000000D+00 E= 4.542195D+00 Symmetry=a2u - MO Center= 1.3D-12, 6.1D-13, -9.5D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.576946 1 C s 63 -8.576946 2 C s - 16 -4.115273 1 C pz 73 -4.115273 2 C pz - 7 3.257170 1 C s 64 -3.257170 2 C s - 13 -3.238626 1 C pz 70 -3.238626 2 C pz - 5 -2.872577 1 C s 62 2.872577 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.551432D+00 Symmetry=eu - MO Center= 5.7D-12, 7.7D-12, 8.2D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.349364 3 Br s 350 -7.349364 6 Br s - 200 -4.906566 4 Br s 500 4.906566 8 Br s - 14 4.040105 1 C px 71 4.040105 2 C px - 142 -3.597006 3 Br py 367 -3.597006 6 Br py - 141 3.457285 3 Br px 366 3.457285 6 Br px - - Vector 438 Occ=0.000000D+00 E= 4.551432D+00 Symmetry=eu - MO Center= 6.4D-12, -5.0D-12, 1.2D-11, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.075964 5 Br s 425 -7.075964 7 Br s - 200 -5.653508 4 Br s 500 5.653508 8 Br s - 292 4.682845 5 Br py 442 4.682845 7 Br py - 15 4.040105 1 C py 72 4.040105 2 C py - 216 3.794586 4 Br px 516 3.794586 8 Br px - - Vector 439 Occ=0.000000D+00 E= 4.790673D+00 Symmetry=eg - MO Center= -1.9D-13, 3.0D-15, -6.5D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.572057 1 C d 1 90 1.572057 2 C d 1 - 17 -1.127616 1 C px 74 1.127616 2 C px - 14 0.816922 1 C px 71 -0.816922 2 C px - 30 0.616963 1 C d -2 87 0.616963 2 C d -2 - 240 0.589573 4 Br d 1 540 0.589573 8 Br d 1 - - Vector 440 Occ=0.000000D+00 E= 4.790673D+00 Symmetry=eg - MO Center= -1.5D-13, -9.1D-14, -7.8D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.572057 1 C d -1 88 1.572057 2 C d -1 - 18 1.127616 1 C py 75 -1.127616 2 C py - 15 -0.816922 1 C py 72 0.816922 2 C py - 313 0.685334 5 Br d -1 463 0.685334 7 Br d -1 - 34 -0.616963 1 C d 2 91 -0.616963 2 C d 2 - - Vector 441 Occ=0.000000D+00 E= 4.891747D+00 Symmetry=a1u - MO Center= -5.4D-13, 1.3D-14, -3.1D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.541479 4 Br d -1 305 -0.541479 5 Br d 1 - 455 0.541479 7 Br d 1 528 -0.541479 8 Br d -1 - 233 -0.450013 4 Br d -1 310 0.450013 5 Br d 1 - 460 -0.450013 7 Br d 1 533 0.450013 8 Br d -1 - 153 -0.396390 3 Br d -1 155 0.396390 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.915943D+00 Symmetry=eu - MO Center= -1.4D-13, 2.5D-14, -1.2D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.562897 1 C d 2 91 -1.562897 2 C d 2 - 15 1.365645 1 C py 72 1.365645 2 C py - 14 0.914713 1 C px 71 0.914713 2 C px - 292 0.787266 5 Br py 442 0.787266 7 Br py - 274 0.778840 5 Br s 424 -0.778840 7 Br s - - Vector 443 Occ=0.000000D+00 E= 4.915943D+00 Symmetry=eu - MO Center= -8.9D-14, -2.9D-14, -2.3D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.562897 1 C d -2 87 -1.562897 2 C d -2 - 14 1.365645 1 C px 71 1.365645 2 C px - 15 -0.914713 1 C py 72 -0.914713 2 C py - 124 0.807173 3 Br s 349 -0.807173 6 Br s - 125 0.726192 3 Br s 350 -0.726192 6 Br s - - Vector 444 Occ=0.000000D+00 E= 4.957243D+00 Symmetry=a2u - MO Center= 3.7D-14, 1.7D-14, 9.4D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.896526 1 C s 64 -4.896526 2 C s - 16 -3.495358 1 C pz 73 -3.495358 2 C pz - 6 1.106069 1 C s 63 -1.106069 2 C s - 13 0.725198 1 C pz 70 0.725198 2 C pz - 125 -0.633855 3 Br s 200 -0.633855 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.978912D+00 Symmetry=a1g - MO Center= -1.2D-12, -2.2D-13, -5.5D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.048397 1 C s 64 2.048397 2 C s - 16 -0.957135 1 C pz 73 0.957135 2 C pz - 125 -0.881014 3 Br s 200 -0.881014 4 Br s - 275 -0.881014 5 Br s 350 -0.881014 6 Br s - 425 -0.881014 7 Br s 500 -0.881014 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.997875D+00 Symmetry=eg - MO Center= -7.9D-12, -8.2D-12, -2.0D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.135434 1 C px 71 -4.135434 2 C px - 125 2.962304 3 Br s 350 2.962304 6 Br s - 200 -2.383349 4 Br s 500 -2.383349 8 Br s - 15 -1.983544 1 C py 72 1.983544 2 C py - 17 1.774425 1 C px 74 -1.774425 2 C px - - Vector 447 Occ=0.000000D+00 E= 4.997875D+00 Symmetry=eg - MO Center= -5.2D-12, 1.2D-11, -2.5D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.135434 1 C py 72 -4.135434 2 C py - 275 3.086314 5 Br s 425 3.086314 7 Br s - 200 -2.044547 4 Br s 500 -2.044547 8 Br s - 14 1.983544 1 C px 71 -1.983544 2 C px - 292 1.896395 5 Br py 442 -1.896395 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.999490D+00 Symmetry=eu - MO Center= 9.6D-12, 7.6D-12, 2.9D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 229 0.624872 4 Br d 0 529 -0.624872 8 Br d 0 - 230 0.570463 4 Br d 1 530 -0.570463 8 Br d 1 - 234 -0.525539 4 Br d 0 534 0.525539 8 Br d 0 - 231 0.501830 4 Br d 2 531 -0.501830 8 Br d 2 - 235 -0.487643 4 Br d 1 535 0.487643 8 Br d 1 - - Vector 449 Occ=0.000000D+00 E= 4.999490D+00 Symmetry=eu - MO Center= -1.6D-14, -9.6D-12, 1.3D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.625159 5 Br d 0 454 -0.625159 7 Br d 0 - 303 0.570702 5 Br d -1 453 -0.570702 7 Br d -1 - 309 -0.525781 5 Br d 0 459 0.525781 7 Br d 0 - 306 -0.501841 5 Br d 2 456 0.501841 7 Br d 2 - 308 -0.487848 5 Br d -1 458 0.487848 7 Br d -1 - - Vector 450 Occ=0.000000D+00 E= 5.011520D+00 Symmetry=a1g - MO Center= 2.3D-12, 8.8D-13, -1.4D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.925839 1 C s 64 1.925839 2 C s - 154 -0.709519 3 Br d 0 229 -0.709519 4 Br d 0 - 304 -0.709519 5 Br d 0 379 -0.709519 6 Br d 0 - 454 -0.709519 7 Br d 0 529 -0.709519 8 Br d 0 - 159 0.640399 3 Br d 0 234 0.640399 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.042558D+00 Symmetry=a1g - MO Center= 1.3D-12, 4.1D-13, -7.0D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.571834 1 C pz 73 -2.571834 2 C pz - 19 1.612483 1 C pz 76 -1.612483 2 C pz - 6 1.503326 1 C s 63 1.503326 2 C s - 13 -1.365362 1 C pz 70 1.365362 2 C pz - 32 -0.711046 1 C d 0 89 -0.711046 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.051377D+00 Symmetry=a1u - MO Center= 2.6D-12, -2.8D-11, -7.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.521845 3 Br d 2 391 -0.521845 6 Br d 2 - 228 -0.498577 4 Br d -1 305 0.498577 5 Br d 1 - 455 -0.498577 7 Br d 1 528 0.498577 8 Br d -1 - 237 0.451931 4 Br d -2 312 -0.451931 5 Br d -2 - 462 0.451931 7 Br d -2 537 -0.451931 8 Br d -2 - - Vector 453 Occ=0.000000D+00 E= 5.055001D+00 Symmetry=eg - MO Center= -1.2D-11, 2.2D-11, 2.2D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.563928 4 Br s 500 2.563928 8 Br s - 216 -2.112241 4 Br px 516 2.112241 8 Br px - 275 -1.868906 5 Br s 425 -1.868906 7 Br s - 292 -1.533825 5 Br py 442 1.533825 7 Br py - 14 -1.300689 1 C px 71 1.300689 2 C px - - Vector 454 Occ=0.000000D+00 E= 5.055001D+00 Symmetry=eg - MO Center= 9.0D-12, 4.3D-12, -3.2D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.559298 3 Br s 350 2.559298 6 Br s - 275 -1.881555 5 Br s 425 -1.881555 7 Br s - 142 -1.553547 3 Br py 292 -1.560036 5 Br py - 367 1.553547 6 Br py 442 1.560036 7 Br py - 141 1.537571 3 Br px 366 -1.537571 6 Br px - - Vector 455 Occ=0.000000D+00 E= 5.064081D+00 Symmetry=a2u - MO Center= 1.0D-13, -4.1D-13, 7.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.938718 1 C pz 73 -7.938718 2 C pz - 7 7.584383 1 C s 64 -7.584383 2 C s - 19 -2.786842 1 C pz 76 -2.786842 2 C pz - 32 2.032649 1 C d 0 89 -2.032649 2 C d 0 - 125 1.715534 3 Br s 200 1.715534 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078199D+00 Symmetry=eu - MO Center= -8.5D-13, -2.3D-13, 1.7D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.936751 1 C d -2 87 -0.936751 2 C d -2 - 31 0.677340 1 C d -1 88 -0.677340 2 C d -1 - 227 -0.593388 4 Br d -2 527 0.593388 8 Br d -2 - 12 0.576804 1 C py 69 0.576804 2 C py - 141 -0.565826 3 Br px 366 -0.565826 6 Br px - - Vector 457 Occ=0.000000D+00 E= 5.078199D+00 Symmetry=eu - MO Center= -1.1D-12, -4.3D-13, 4.9D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.936751 1 C d 2 91 -0.936751 2 C d 2 - 216 -0.696685 4 Br px 516 -0.696685 8 Br px - 33 0.677340 1 C d 1 90 -0.677340 2 C d 1 - 156 -0.634968 3 Br d 2 381 0.634968 6 Br d 2 - 11 -0.576804 1 C px 68 -0.576804 2 C px - - Vector 458 Occ=0.000000D+00 E= 5.097130D+00 Symmetry=eg - MO Center= 1.3D-12, 3.3D-14, -1.1D-11, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.043735 1 C px 74 -2.043735 2 C px - 14 -1.560354 1 C px 71 1.560354 2 C px - 33 -0.763977 1 C d 1 90 -0.763977 2 C d 1 - 18 0.652818 1 C py 75 -0.652818 2 C py - 218 -0.620758 4 Br pz 518 0.620758 8 Br pz - - Vector 459 Occ=0.000000D+00 E= 5.097130D+00 Symmetry=eg - MO Center= 1.8D-12, 4.9D-13, -8.8D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.043735 1 C py 75 -2.043735 2 C py - 15 -1.560354 1 C py 72 1.560354 2 C py - 31 0.763977 1 C d -1 88 0.763977 2 C d -1 - 228 -0.685438 4 Br d -1 528 -0.685438 8 Br d -1 - 17 -0.652818 1 C px 74 0.652818 2 C px - - Vector 460 Occ=0.000000D+00 E= 5.099538D+00 Symmetry=eu - MO Center= -5.8D-13, 1.0D-12, 1.1D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.300579 1 C py 72 1.300579 2 C py - 18 1.014953 1 C py 75 1.014953 2 C py - 275 0.989830 5 Br s 425 -0.989830 7 Br s - 166 -0.870818 3 Br d 2 391 0.870818 6 Br d 2 - 14 0.864795 1 C px 71 0.864795 2 C px - - Vector 461 Occ=0.000000D+00 E= 5.099538D+00 Symmetry=eu - MO Center= 1.6D-13, -1.3D-12, 1.3D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.300579 1 C px 71 1.300579 2 C px - 125 1.023979 3 Br s 350 -1.023979 6 Br s - 17 1.014953 1 C px 74 1.014953 2 C px - 15 -0.864795 1 C py 72 -0.864795 2 C py - 291 -0.803706 5 Br px 441 -0.803706 7 Br px - - Vector 462 Occ=0.000000D+00 E= 5.158090D+00 Symmetry=a2g - MO Center= 4.1D-13, 1.4D-13, 6.3D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.744251 4 Br d -1 305 -0.744251 5 Br d 1 - 455 -0.744251 7 Br d 1 528 0.744251 8 Br d -1 - 233 -0.722311 4 Br d -1 310 0.722311 5 Br d 1 - 460 0.722311 7 Br d 1 533 -0.722311 8 Br d -1 - 153 -0.544830 3 Br d -1 155 0.544830 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.174070D+00 Symmetry=a2g - MO Center= 4.9D-13, 1.8D-13, 3.8D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.724509 3 Br d 2 386 -0.724509 6 Br d 2 - 156 0.662923 3 Br d 2 381 0.662923 6 Br d 2 - 166 0.638914 3 Br d 2 391 0.638914 6 Br d 2 - 232 -0.627443 4 Br d -2 307 0.627443 5 Br d -2 - 457 0.627443 7 Br d -2 532 -0.627443 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.262396D+00 Symmetry=eu - MO Center= 3.3D-13, 6.5D-14, 1.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 0.692398 5 Br d 1 460 -0.692398 7 Br d 1 - 305 -0.666049 5 Br d 1 455 0.666049 7 Br d 1 - 159 0.645854 3 Br d 0 384 -0.645854 6 Br d 0 - 154 -0.627928 3 Br d 0 379 0.627928 6 Br d 0 - 233 0.501055 4 Br d -1 533 -0.501055 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.262396D+00 Symmetry=eu - MO Center= 4.0D-13, -7.8D-15, 1.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.627816 3 Br d -1 383 0.627816 6 Br d -1 - 309 0.621830 5 Br d 0 459 -0.621830 7 Br d 0 - 233 -0.609784 4 Br d -1 533 0.609784 8 Br d -1 - 304 -0.604571 5 Br d 0 454 0.604571 7 Br d 0 - 153 0.600404 3 Br d -1 378 -0.600404 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.311327D+00 Symmetry=eg - MO Center= -2.8D-13, -4.0D-13, -6.2D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.957483 1 C d -1 88 1.957483 2 C d -1 - 30 0.908990 1 C d -2 87 0.908990 2 C d -2 - 33 0.899434 1 C d 1 90 0.899434 2 C d 1 - 15 -0.671537 1 C py 72 0.671537 2 C py - 227 -0.628020 4 Br d -2 527 -0.628020 8 Br d -2 - - Vector 467 Occ=0.000000D+00 E= 5.311327D+00 Symmetry=eg - MO Center= -9.7D-14, -3.5D-14, 5.6D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.957483 1 C d 1 90 1.957483 2 C d 1 - 34 0.908990 1 C d 2 91 0.908990 2 C d 2 - 31 -0.899434 1 C d -1 88 -0.899434 2 C d -1 - 156 -0.709922 3 Br d 2 381 -0.709922 6 Br d 2 - 14 0.671537 1 C px 71 -0.671537 2 C px - - Vector 468 Occ=0.000000D+00 E= 5.342857D+00 Symmetry=a2u - MO Center= -4.8D-13, -2.3D-13, 1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.367981 1 C s 63 -3.367981 2 C s - 7 -2.791880 1 C s 64 2.791880 2 C s - 16 2.152791 1 C pz 73 2.152791 2 C pz - 5 -1.061489 1 C s 62 1.061489 2 C s - 125 -0.970439 3 Br s 200 -0.970439 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.396075D+00 Symmetry=eg - MO Center= 1.8D-13, -1.6D-13, -3.5D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.705422 1 C d 1 90 1.705422 2 C d 1 - 31 1.452852 1 C d -1 88 1.452852 2 C d -1 - 124 -1.076339 3 Br s 349 -1.076339 6 Br s - 159 0.906028 3 Br d 0 384 0.906028 6 Br d 0 - 154 -0.775739 3 Br d 0 379 -0.775739 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.396075D+00 Symmetry=eg - MO Center= 9.1D-13, 6.7D-13, 1.7D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.705422 1 C d -1 88 1.705422 2 C d -1 - 33 -1.452852 1 C d 1 90 -1.452852 2 C d 1 - 274 0.975175 5 Br s 424 0.975175 7 Br s - 199 -0.889099 4 Br s 499 -0.889099 8 Br s - 309 -0.820871 5 Br d 0 459 -0.820871 7 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.436197D+00 Symmetry=a1u - MO Center= 3.6D-13, 1.5D-13, -1.6D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.719837 3 Br d 2 386 0.719837 6 Br d 2 - 156 0.675999 3 Br d 2 381 -0.675999 6 Br d 2 - 232 -0.623397 4 Br d -2 307 0.623397 5 Br d -2 - 457 -0.623397 7 Br d -2 532 0.623397 8 Br d -2 - 227 0.585432 4 Br d -2 302 -0.585432 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.446049D+00 Symmetry=eu - MO Center= -1.6D-13, -1.4D-14, 4.0D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.493797 1 C d -2 87 -1.493797 2 C d -2 - 125 1.177559 3 Br s 350 -1.177559 6 Br s - 17 1.148278 1 C px 74 1.148278 2 C px - 124 1.130889 3 Br s 349 -1.130889 6 Br s - 200 -0.786499 4 Br s 500 0.786499 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.446049D+00 Symmetry=eu - MO Center= 1.4D-13, 1.1D-13, 2.7D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.493797 1 C d 2 91 -1.493797 2 C d 2 - 18 1.148278 1 C py 75 1.148278 2 C py - 275 1.133950 5 Br s 425 -1.133950 7 Br s - 274 1.089008 5 Br s 424 -1.089008 7 Br s - 200 -0.905642 4 Br s 500 0.905642 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.596401D+00 Symmetry=a2g - MO Center= 1.6D-13, 3.8D-14, 2.7D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.479886 3 Br d 2 386 0.479886 6 Br d 2 - 156 -0.444878 3 Br d 2 381 -0.444878 6 Br d 2 - 50 0.425924 1 C g -3 56 0.425924 1 C g 3 - 107 0.425924 2 C g -3 113 0.425924 2 C g 3 - 232 0.415593 4 Br d -2 307 -0.415593 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.630752D+00 Symmetry=eg - MO Center= 1.4D-13, 6.2D-14, 1.1D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 1.430221 4 Br s 499 1.430221 8 Br s - 14 -1.287716 1 C px 71 1.287716 2 C px - 274 -0.870185 5 Br s 424 -0.870185 7 Br s - 235 -0.696072 4 Br d 1 535 -0.696072 8 Br d 1 - 213 -0.674503 4 Br px 513 0.674503 8 Br px - - Vector 476 Occ=0.000000D+00 E= 5.630752D+00 Symmetry=eg - MO Center= 8.9D-14, -1.3D-14, -4.0D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 -1.328140 3 Br s 349 -1.328140 6 Br s - 15 1.287716 1 C py 72 -1.287716 2 C py - 274 1.149075 5 Br s 424 1.149075 7 Br s - 123 0.591426 3 Br s 348 0.591426 6 Br s - 289 0.543540 5 Br py 439 -0.543540 7 Br py - - Vector 477 Occ=0.000000D+00 E= 5.712340D+00 Symmetry=a1g - MO Center= -1.5D-13, -8.2D-15, -2.3D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.645416 1 C pz 73 -1.645416 2 C pz - 7 -1.394783 1 C s 64 -1.394783 2 C s - 13 -1.052303 1 C pz 70 1.052303 2 C pz - 6 -0.779186 1 C s 63 -0.779186 2 C s - 5 0.712814 1 C s 62 0.712814 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.792815D+00 Symmetry=eu - MO Center= -1.8D-14, -4.6D-14, 1.1D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.819910 1 C py 72 2.819910 2 C py - 274 2.264283 5 Br s 424 -2.264283 7 Br s - 14 1.905504 1 C px 71 1.905504 2 C px - 199 -1.809187 4 Br s 499 1.809187 8 Br s - 31 1.609144 1 C d -1 88 -1.609144 2 C d -1 - - Vector 479 Occ=0.000000D+00 E= 5.792815D+00 Symmetry=eu - MO Center= 6.3D-14, -6.1D-14, 1.4D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.819910 1 C px 71 2.819910 2 C px - 124 2.351819 3 Br s 349 -2.351819 6 Br s - 15 -1.905504 1 C py 72 -1.905504 2 C py - 33 -1.609144 1 C d 1 90 1.609144 2 C d 1 - 199 -1.570034 4 Br s 499 1.570034 8 Br s - - Vector 480 Occ=0.000000D+00 E= 5.845130D+00 Symmetry=a2u - MO Center= -3.0D-14, -4.1D-14, 3.0D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.067104 1 C s 64 -7.067104 2 C s - 16 -6.221508 1 C pz 73 -6.221508 2 C pz - 6 4.279645 1 C s 63 -4.279645 2 C s - 32 2.067092 1 C d 0 89 -2.067092 2 C d 0 - 13 -1.878050 1 C pz 70 -1.878050 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.031820D+00 Symmetry=eu - MO Center= -3.3D-14, 2.3D-14, -1.1D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.815378 3 Br s 349 -1.815378 6 Br s - 14 1.287643 1 C px 71 1.287643 2 C px - 199 -1.211956 4 Br s 499 1.211956 8 Br s - 30 0.947480 1 C d -2 87 -0.947480 2 C d -2 - 123 -0.887875 3 Br s 348 0.887875 6 Br s - - Vector 482 Occ=0.000000D+00 E= 6.031820D+00 Symmetry=eu - MO Center= -6.0D-14, -9.2D-14, -2.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.747832 5 Br s 424 -1.747832 7 Br s - 199 -1.396495 4 Br s 499 1.396495 8 Br s - 15 1.287643 1 C py 72 1.287643 2 C py - 34 0.947480 1 C d 2 91 -0.947480 2 C d 2 - 14 0.870054 1 C px 71 0.870054 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.056365D+00 Symmetry=a1g - MO Center= 1.5D-13, 1.1D-13, -8.3D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.166912 1 C s 63 4.166912 2 C s - 16 2.891167 1 C pz 73 -2.891167 2 C pz - 7 -2.085977 1 C s 64 -2.085977 2 C s - 32 -1.999538 1 C d 0 89 -1.999538 2 C d 0 - 13 -1.372228 1 C pz 70 1.372228 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.108140D+00 Symmetry=eg - MO Center= -1.1D-14, 4.2D-14, -7.9D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.702264 1 C py 31 -1.708075 1 C d -1 - 72 -1.702264 2 C py 88 -1.708075 2 C d -1 - 14 -1.364141 1 C px 33 -1.368798 1 C d 1 - 71 1.364141 2 C px 90 -1.368798 2 C d 1 - 125 0.996456 3 Br s 350 0.996456 6 Br s - - Vector 485 Occ=0.000000D+00 E= 6.108140D+00 Symmetry=eg - MO Center= 5.1D-14, 5.7D-14, -1.3D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.702264 1 C px 33 1.708075 1 C d 1 - 71 -1.702264 2 C px 90 1.708075 2 C d 1 - 15 1.364141 1 C py 31 -1.368798 1 C d -1 - 72 -1.364141 2 C py 88 -1.368798 2 C d -1 - 200 0.917894 4 Br s 500 0.917894 8 Br s - - Vector 486 Occ=0.000000D+00 E= 6.259720D+00 Symmetry=a2u - MO Center= -3.7D-14, -6.5D-15, -6.0D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.152013 1 C s 63 -6.152013 2 C s - 5 -1.981220 1 C s 62 1.981220 2 C s - 13 -1.464322 1 C pz 70 -1.464322 2 C pz - 45 -1.261713 1 C f 0 102 -1.261713 2 C f 0 - 124 -1.119998 3 Br s 199 -1.119998 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.277102D+00 Symmetry=eu - MO Center= 9.7D-16, -1.6D-14, 2.8D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.048637 1 C d 2 91 -1.048637 2 C d 2 - 26 0.773628 1 C d -1 83 -0.773628 2 C d -1 - 29 -0.728587 1 C d 2 86 0.728587 2 C d 2 - 21 -0.659937 1 C d -1 78 0.659937 2 C d -1 - 24 0.642732 1 C d 2 31 -0.640617 1 C d -1 - - Vector 488 Occ=0.000000D+00 E= 6.277102D+00 Symmetry=eu - MO Center= 1.4D-14, -9.5D-15, 9.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.048637 1 C d -2 87 -1.048637 2 C d -2 - 28 -0.773628 1 C d 1 85 0.773628 2 C d 1 - 25 -0.728587 1 C d -2 82 0.728587 2 C d -2 - 23 0.659937 1 C d 1 80 -0.659937 2 C d 1 - 20 0.642732 1 C d -2 33 0.640617 1 C d 1 - - Vector 489 Occ=0.000000D+00 E= 6.356627D+00 Symmetry=a1g - MO Center= 4.5D-14, 7.3D-14, 4.9D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.820656 1 C d 0 89 1.820656 2 C d 0 - 16 -1.752489 1 C pz 73 1.752489 2 C pz - 13 1.639970 1 C pz 70 -1.639970 2 C pz - 45 -1.186373 1 C f 0 102 1.186373 2 C f 0 - 6 -1.101360 1 C s 63 -1.101360 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.440097D+00 Symmetry=a2u - MO Center= -6.9D-16, 1.2D-15, 1.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.834818 1 C pz 73 5.834818 2 C pz - 32 -1.912218 1 C d 0 89 1.912218 2 C d 0 - 13 -1.491017 1 C pz 70 -1.491017 2 C pz - 6 -1.120834 1 C s 63 1.120834 2 C s - 124 -1.095024 3 Br s 199 -1.095024 4 Br s - - Vector 491 Occ=0.000000D+00 E= 6.452819D+00 Symmetry=eg - MO Center= 1.6D-14, 5.6D-15, 9.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.948905 1 C d 1 90 1.948905 2 C d 1 - 46 -1.595979 1 C f 1 103 1.595979 2 C f 1 - 11 0.927794 1 C px 68 -0.927794 2 C px - 39 0.832231 1 C f 1 96 -0.832231 2 C f 1 - 14 0.682031 1 C px 71 -0.682031 2 C px - - Vector 492 Occ=0.000000D+00 E= 6.452819D+00 Symmetry=eg - MO Center= -7.4D-15, -8.5D-16, -3.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.948905 1 C d -1 88 1.948905 2 C d -1 - 44 -1.595979 1 C f -1 101 1.595979 2 C f -1 - 12 -0.927794 1 C py 69 0.927794 2 C py - 37 0.832231 1 C f -1 94 -0.832231 2 C f -1 - 15 -0.682031 1 C py 72 0.682031 2 C py - - Vector 493 Occ=0.000000D+00 E= 6.501444D+00 Symmetry=a1u - MO Center= 6.2D-14, 2.6D-14, -1.5D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.814956 1 C f -3 48 0.814956 1 C f 3 - 99 0.814956 2 C f -3 105 0.814956 2 C f 3 - 35 -0.623606 1 C f -3 41 -0.623606 1 C f 3 - 92 -0.623606 2 C f -3 98 -0.623606 2 C f 3 - 166 0.287452 3 Br d 2 391 -0.287452 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.559250D+00 Symmetry=eg - MO Center= -2.6D-14, -2.1D-14, -8.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.404584 1 C py 72 -2.404584 2 C py - 30 -1.339310 1 C d -2 87 -1.339310 2 C d -2 - 274 1.273525 5 Br s 424 1.273525 7 Br s - 34 1.240505 1 C d 2 91 1.240505 2 C d 2 - 124 -0.978028 3 Br s 349 -0.978028 6 Br s - - Vector 495 Occ=0.000000D+00 E= 6.559250D+00 Symmetry=eg - MO Center= 1.3D-14, -2.5D-14, -2.8D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.404584 1 C px 71 -2.404584 2 C px - 34 1.339310 1 C d 2 91 1.339310 2 C d 2 - 199 -1.299935 4 Br s 499 -1.299935 8 Br s - 30 1.240505 1 C d -2 87 1.240505 2 C d -2 - 11 -0.905287 1 C px 68 0.905287 2 C px - - Vector 496 Occ=0.000000D+00 E= 6.622201D+00 Symmetry=a1g - MO Center= -5.6D-15, -5.4D-15, -3.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.248231 1 C s 7 -2.250605 1 C s - 63 2.248231 2 C s 64 -2.250605 2 C s - 124 1.004735 3 Br s 199 1.004735 4 Br s - 274 1.004735 5 Br s 349 1.004735 6 Br s - 424 1.004735 7 Br s 499 1.004735 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.707662D+00 Symmetry=a2u - MO Center= -2.0D-14, -1.1D-15, 3.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.178529 1 C pz 73 7.178529 2 C pz - 7 -6.443316 1 C s 64 6.443316 2 C s - 32 -2.709029 1 C d 0 89 2.709029 2 C d 0 - 6 -1.687961 1 C s 63 1.687961 2 C s - 124 -1.133997 3 Br s 199 -1.133997 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.714458D+00 Symmetry=eu - MO Center= -5.2D-14, -3.5D-14, -1.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.721516 1 C d 2 91 -2.721516 2 C d 2 - 14 2.706632 1 C px 71 2.706632 2 C px - 15 2.652515 1 C py 72 2.652515 2 C py - 199 -2.504262 4 Br s 499 2.504262 8 Br s - 274 2.475231 5 Br s 424 -2.475231 7 Br s - - Vector 499 Occ=0.000000D+00 E= 6.714458D+00 Symmetry=eu - MO Center= -8.4D-15, -4.8D-14, -3.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 2.874912 3 Br s 349 -2.874912 6 Br s - 30 2.721516 1 C d -2 87 -2.721516 2 C d -2 - 15 -2.706632 1 C py 72 -2.706632 2 C py - 14 2.652515 1 C px 71 2.652515 2 C px - 125 1.601764 3 Br s 350 -1.601764 6 Br s - - Vector 500 Occ=0.000000D+00 E= 6.821626D+00 Symmetry=a2g - MO Center= 1.7D-14, -2.0D-15, 1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.031207 1 C f -3 48 1.031207 1 C f 3 - 99 -1.031207 2 C f -3 105 -1.031207 2 C f 3 - 35 -0.686309 1 C f -3 41 -0.686309 1 C f 3 - 92 0.686309 2 C f -3 98 0.686309 2 C f 3 - 217 -0.354997 4 Br py 291 -0.354997 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.981006D+00 Symmetry=eu - MO Center= -2.3D-14, -1.2D-13, -6.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 -0.756945 1 C d -2 43 0.756318 1 C f -2 - 87 0.756945 2 C d -2 100 0.756318 2 C f -2 - 25 0.743676 1 C d -2 82 -0.743676 2 C d -2 - 46 -0.635594 1 C f 1 103 -0.635594 2 C f 1 - 39 0.583009 1 C f 1 96 0.583009 2 C f 1 - - Vector 502 Occ=0.000000D+00 E= 6.981006D+00 Symmetry=eu - MO Center= -6.3D-14, -5.6D-17, -1.7D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.756945 1 C d 2 47 0.756318 1 C f 2 - 91 0.756945 2 C d 2 104 0.756318 2 C f 2 - 29 0.743676 1 C d 2 86 -0.743676 2 C d 2 - 44 0.635594 1 C f -1 101 0.635594 2 C f -1 - 37 -0.583009 1 C f -1 94 -0.583009 2 C f -1 - - Vector 503 Occ=0.000000D+00 E= 7.011956D+00 Symmetry=eu - MO Center= 7.0D-15, 1.8D-14, -7.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.642281 3 Br s 350 -1.642281 6 Br s - 14 1.173184 1 C px 71 1.173184 2 C px - 143 -1.074625 3 Br pz 200 -1.078039 4 Br s - 368 -1.074625 6 Br pz 500 1.078039 8 Br s - 25 0.930501 1 C d -2 82 -0.930501 2 C d -2 - - Vector 504 Occ=0.000000D+00 E= 7.011956D+00 Symmetry=eu - MO Center= -2.7D-13, 1.4D-14, -4.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.570578 5 Br s 425 -1.570578 7 Br s - 200 -1.273937 4 Br s 500 1.273937 8 Br s - 15 1.173184 1 C py 72 1.173184 2 C py - 293 -1.027706 5 Br pz 443 -1.027706 7 Br pz - 292 0.992120 5 Br py 442 0.992120 7 Br py - - Vector 505 Occ=0.000000D+00 E= 7.058511D+00 Symmetry=eg - MO Center= 5.0D-13, -4.5D-14, 1.9D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.899650 1 C px 71 -2.899650 2 C px - 199 -2.372641 4 Br s 499 -2.372641 8 Br s - 216 1.779651 4 Br px 516 -1.779651 8 Br px - 198 1.455108 4 Br s 498 1.455108 8 Br s - 200 -1.441881 4 Br s 274 1.438719 5 Br s - - Vector 506 Occ=0.000000D+00 E= 7.058511D+00 Symmetry=eg - MO Center= 6.8D-14, 1.9D-13, -1.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.899650 1 C py 72 -2.899650 2 C py - 124 -2.200490 3 Br s 349 -2.200490 6 Br s - 274 1.909045 5 Br s 424 1.909045 7 Br s - 292 1.379166 5 Br py 442 -1.379166 7 Br py - 31 1.349903 1 C d -1 88 1.349903 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.237162D+00 Symmetry=a1g - MO Center= 1.2D-14, 2.3D-14, -7.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.042962 1 C s 63 7.042962 2 C s - 16 4.698299 1 C pz 73 -4.698299 2 C pz - 32 -2.585927 1 C d 0 89 -2.585927 2 C d 0 - 13 -2.084333 1 C pz 70 2.084333 2 C pz - 5 -1.558435 1 C s 62 -1.558435 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.650273D+00 Symmetry=eg - MO Center= -2.4D-14, 5.3D-14, 2.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.588422 1 C d -1 83 1.588422 2 C d -1 - 44 -1.267322 1 C f -1 101 1.267322 2 C f -1 - 28 1.192013 1 C d 1 85 1.192013 2 C d 1 - 46 -0.951047 1 C f 1 103 0.951047 2 C f 1 - 125 -0.888180 3 Br s 350 -0.888180 6 Br s - - Vector 509 Occ=0.000000D+00 E= 7.650273D+00 Symmetry=eg - MO Center= 2.4D-14, -1.3D-14, 6.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.588422 1 C d 1 85 1.588422 2 C d 1 - 46 -1.267322 1 C f 1 103 1.267322 2 C f 1 - 26 -1.192013 1 C d -1 83 -1.192013 2 C d -1 - 44 0.951047 1 C f -1 101 -0.951047 2 C f -1 - 200 0.832501 4 Br s 500 0.832501 8 Br s - - Vector 510 Occ=0.000000D+00 E= 8.241222D+00 Symmetry=a1g - MO Center= 3.5D-16, -2.3D-14, 2.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.156764 1 C s 64 5.156764 2 C s - 122 -3.552706 3 Br s 197 -3.552706 4 Br s - 272 -3.552706 5 Br s 347 -3.552706 6 Br s - 422 -3.552706 7 Br s 497 -3.552706 8 Br s - 123 3.431658 3 Br s 198 3.431658 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.294409D+00 Symmetry=a2u - MO Center= -5.4D-12, 3.0D-12, -2.0D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.797217 1 C pz 73 10.797217 2 C pz - 6 -9.310392 1 C s 63 9.310392 2 C s - 7 -4.918710 1 C s 64 4.918710 2 C s - 5 3.629175 1 C s 62 -3.629175 2 C s - 32 -3.329553 1 C d 0 89 3.329553 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.451279D+00 Symmetry=eg - MO Center= 5.0D-12, -3.5D-12, -9.9D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.549564 1 C px 71 -6.549564 2 C px - 123 -6.376958 3 Br s 348 -6.376958 6 Br s - 124 5.622666 3 Br s 349 5.622666 6 Br s - 122 5.370982 3 Br s 347 5.370982 6 Br s - 121 -4.531221 3 Br s 346 -4.531221 6 Br s - - Vector 513 Occ=0.000000D+00 E= 8.451279D+00 Symmetry=eg - MO Center= 2.8D-13, 4.6D-13, 1.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.549564 1 C py 72 -6.549564 2 C py - 273 -6.112434 5 Br s 423 -6.112434 7 Br s - 274 5.389431 5 Br s 424 5.389431 7 Br s - 272 5.148188 5 Br s 422 5.148188 7 Br s - 198 4.932781 4 Br s 498 4.932781 8 Br s - - Vector 514 Occ=0.000000D+00 E= 8.536567D+00 Symmetry=a2u - MO Center= 3.0D-14, 7.0D-14, 1.6D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 19.101995 1 C s 63 -19.101995 2 C s - 7 9.093908 1 C s 64 -9.093908 2 C s - 5 -8.568642 1 C s 62 8.568642 2 C s - 13 -5.419796 1 C pz 70 -5.419796 2 C pz - 27 3.224575 1 C d 0 84 -3.224575 2 C d 0 - - Vector 515 Occ=0.000000D+00 E= 8.605103D+00 Symmetry=eu - MO Center= 1.5D-13, -8.7D-15, 1.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.209052 1 C px 71 9.209052 2 C px - 198 6.970281 4 Br s 498 -6.970281 8 Br s - 216 6.393114 4 Br px 516 6.393114 8 Br px - 199 -6.266870 4 Br s 499 6.266870 8 Br s - 197 -5.572147 4 Br s 497 5.572147 8 Br s - - Vector 516 Occ=0.000000D+00 E= 8.605103D+00 Symmetry=eu - MO Center= 1.9D-15, -3.8D-14, -1.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.209052 1 C py 72 9.209052 2 C py - 273 -6.131293 5 Br s 423 6.131293 7 Br s - 123 5.941588 3 Br s 348 -5.941588 6 Br s - 292 5.584980 5 Br py 442 5.584980 7 Br py - 274 5.512549 5 Br s 424 -5.512549 7 Br s - - Vector 517 Occ=0.000000D+00 E= 8.968334D+00 Symmetry=a2u - MO Center= -1.8D-16, -6.2D-15, 1.2D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.689501 1 C s 63 -5.689501 2 C s - 5 -5.017608 1 C s 62 5.017608 2 C s - 4 3.171221 1 C s 61 -3.171221 2 C s - 16 2.142918 1 C pz 73 2.142918 2 C pz - 13 1.979347 1 C pz 70 1.979347 2 C pz - - Vector 518 Occ=0.000000D+00 E= 9.197162D+00 Symmetry=a1g - MO Center= 1.0D-14, 1.6D-14, 1.1D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.657953 1 C s 63 -8.657953 2 C s - 5 7.998834 1 C s 62 7.998834 2 C s - 7 -5.026271 1 C s 64 -5.026271 2 C s - 4 -4.024584 1 C s 61 -4.024584 2 C s - 216 -2.457458 4 Br px 292 2.457458 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359319D+01 Symmetry=eg - MO Center= -2.2D-12, -2.2D-12, -3.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 2.242408 4 Br py 508 -2.242408 8 Br py - 211 -2.051048 4 Br py 511 2.051048 8 Br py - 282 -1.876944 5 Br px 432 1.876944 7 Br px - 285 1.716818 5 Br px 435 -1.716818 7 Br px - 134 1.321871 3 Br pz 359 -1.321871 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359319D+01 Symmetry=eg - MO Center= -4.8D-12, 4.4D-12, 7.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.747701 3 Br py 358 -1.747701 6 Br py - 132 1.630395 3 Br px 357 -1.630395 6 Br px - 136 -1.598585 3 Br py 361 1.598585 6 Br py - 135 -1.491166 3 Br px 360 1.491166 6 Br px - 282 1.406540 5 Br px 432 -1.406540 7 Br px - - Vector 521 Occ=0.000000D+00 E= 1.360500D+01 Symmetry=a1g - MO Center= 3.3D-16, 7.8D-16, 2.2D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.839541 3 Br pz 209 1.839541 4 Br pz - 284 1.839541 5 Br pz 359 -1.839541 6 Br pz - 434 -1.839541 7 Br pz 509 -1.839541 8 Br pz - 137 -1.694469 3 Br pz 212 -1.694469 4 Br pz - 287 -1.694469 5 Br pz 362 1.694469 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365685D+01 Symmetry=eu - MO Center= -7.4D-13, 2.1D-13, -2.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.002922 3 Br pz 359 2.002922 6 Br pz - 137 -1.853562 3 Br pz 362 -1.853562 6 Br pz - 282 -1.613287 5 Br px 432 -1.613287 7 Br px - 285 1.489522 5 Br px 435 1.489522 7 Br px - 208 1.395390 4 Br py 508 1.395390 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365685D+01 Symmetry=eu - MO Center= -5.8D-13, 2.5D-12, -3.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.928416 5 Br pz 434 1.928416 7 Br pz - 287 -1.784612 5 Br pz 437 -1.784612 7 Br pz - 209 -1.540747 4 Br pz 509 -1.540747 8 Br pz - 212 1.425851 4 Br pz 512 1.425851 8 Br pz - 132 -1.299712 3 Br px 357 -1.299712 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366477D+01 Symmetry=a1u - MO Center= 3.8D-12, -1.5D-12, 6.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939817 4 Br py 282 1.939817 5 Br px - 432 1.939817 7 Br px 508 1.939817 8 Br py - 211 -1.798201 4 Br py 285 -1.798201 5 Br px - 435 -1.798201 7 Br px 511 -1.798201 8 Br py - 132 -1.420045 3 Br px 133 -1.420045 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368179D+01 Symmetry=eu - MO Center= 1.8D-13, 7.2D-13, -3.7D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.049499 5 Br px 432 2.049499 7 Br px - 285 -1.915307 5 Br px 435 -1.915307 7 Br px - 134 1.589886 3 Br pz 208 -1.585828 4 Br py - 359 1.589886 6 Br pz 508 -1.585828 8 Br py - 137 -1.483219 3 Br pz 211 1.481956 4 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368179D+01 Symmetry=eu - MO Center= 2.7D-12, -1.6D-12, -1.6D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.658723 3 Br py 358 1.658723 6 Br py - 136 -1.550195 3 Br py 208 1.549610 4 Br py - 361 -1.550195 6 Br py 508 1.549610 8 Br py - 284 1.530744 5 Br pz 434 1.530744 7 Br pz - 132 1.522831 3 Br px 357 1.522831 6 Br px - - Vector 527 Occ=0.000000D+00 E= 1.374487D+01 Symmetry=a2g - MO Center= 1.2D-12, -9.6D-13, -2.0D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.960041 4 Br py 282 1.960041 5 Br px - 432 -1.960041 7 Br px 508 -1.960041 8 Br py - 211 -1.844563 4 Br py 285 -1.844563 5 Br px - 435 1.844563 7 Br px 511 1.844563 8 Br py - 132 -1.434849 3 Br px 133 -1.434849 3 Br py - - Vector 528 Occ=0.000000D+00 E= 1.374493D+01 Symmetry=a2u - MO Center= -1.1D-13, -7.8D-14, -4.7D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.550041 1 C s 64 -3.550041 2 C s - 134 1.797457 3 Br pz 209 1.797457 4 Br pz - 284 1.797457 5 Br pz 359 1.797457 6 Br pz - 434 1.797457 7 Br pz 509 1.797457 8 Br pz - 137 -1.688531 3 Br pz 212 -1.688531 4 Br pz - - Vector 529 Occ=0.000000D+00 E= 1.374720D+01 Symmetry=eg - MO Center= 1.1D-12, -1.8D-12, 7.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 2.235642 5 Br pz 434 -2.235642 7 Br pz - 287 -2.099762 5 Br pz 437 2.099762 7 Br pz - 208 1.370203 4 Br py 508 -1.370203 8 Br py - 211 -1.289519 4 Br py 511 1.289519 8 Br py - 133 1.267430 3 Br py 358 -1.267430 6 Br py - - Vector 530 Occ=0.000000D+00 E= 1.374720D+01 Symmetry=eg - MO Center= -5.1D-13, 1.6D-13, -3.1D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 -1.987334 4 Br pz 509 1.987334 8 Br pz - 134 1.884912 3 Br pz 359 -1.884912 6 Br pz - 212 1.866546 4 Br pz 512 -1.866546 8 Br pz - 137 -1.770349 3 Br pz 362 1.770349 6 Br pz - 282 1.412212 5 Br px 432 -1.412212 7 Br px - - Vector 531 Occ=0.000000D+00 E= 1.413357D+01 Symmetry=a1g - MO Center= 6.9D-13, 3.4D-12, 3.4D-10, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.618630 1 C s 64 2.618630 2 C s - 6 -2.322290 1 C s 63 -2.322290 2 C s - 210 1.979585 4 Br px 286 -1.979585 5 Br py - 436 1.979585 7 Br py 510 -1.979585 8 Br px - 207 -1.914154 4 Br px 283 1.914154 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413411D+01 Symmetry=a2u - MO Center= -9.7D-15, -4.2D-14, -3.4D-10, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.959458 1 C s 64 1.959458 2 C s - 6 1.909930 1 C s 63 -1.909930 2 C s - 210 -1.874267 4 Br px 286 1.874267 5 Br py - 436 1.874267 7 Br py 510 -1.874267 8 Br px - 207 1.834195 4 Br px 283 -1.834195 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420276D+01 Symmetry=eu - MO Center= -1.8D-12, -2.7D-12, -2.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.792310 5 Br s 425 -2.792310 7 Br s - 286 2.644592 5 Br py 436 2.644592 7 Br py - 283 -2.536176 5 Br py 433 -2.536176 7 Br py - 200 -2.230982 4 Br s 500 2.230982 8 Br s - 210 2.087727 4 Br px 510 2.087727 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.420276D+01 Symmetry=eu - MO Center= 1.2D-12, -6.8D-13, 1.9D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.900199 3 Br s 350 -2.900199 6 Br s - 135 2.059823 3 Br px 360 2.059823 6 Br px - 136 -1.993452 3 Br py 361 -1.993452 6 Br py - 132 -1.977112 3 Br px 357 -1.977112 6 Br px - 200 -1.936224 4 Br s 500 1.936224 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.423469D+01 Symmetry=eg - MO Center= 6.1D-14, -1.3D-13, -3.0D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.789359 3 Br s 350 2.789359 6 Br s - 136 -2.060551 3 Br py 361 2.060551 6 Br py - 135 2.029127 3 Br px 360 -2.029127 6 Br px - 133 1.974131 3 Br py 358 -1.974131 6 Br py - 132 -1.944116 3 Br px 357 1.944116 6 Br px - - Vector 536 Occ=0.000000D+00 E= 1.423469D+01 Symmetry=eg - MO Center= -7.7D-15, -9.9D-15, 1.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 2.665462 5 Br py 436 -2.665462 7 Br py - 275 2.649552 5 Br s 425 2.649552 7 Br s - 283 -2.553697 5 Br py 433 2.553697 7 Br py - 210 2.206970 4 Br px 510 -2.206970 8 Br px - 200 -2.181760 4 Br s 500 -2.181760 8 Br s - - Vector 537 Occ=0.000000D+00 E= 2.805945D+01 Symmetry=a1g - MO Center= 2.2D-15, 2.0D-15, -1.6D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.543316 1 C s 63 4.543316 2 C s - 5 -3.998762 1 C s 62 -3.998762 2 C s - 4 3.756969 1 C s 61 3.756969 2 C s - 3 -3.641604 1 C s 60 -3.641604 2 C s - 2 1.471660 1 C s 59 1.471660 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.816230D+01 Symmetry=a2u - MO Center= 4.2D-15, 4.1D-15, -2.0D-14, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.109401 1 C s 63 -7.109401 2 C s - 5 -4.401830 1 C s 62 4.401830 2 C s - 4 3.791715 1 C s 61 -3.791715 2 C s - 3 -3.700583 1 C s 60 3.700583 2 C s - 7 3.671506 1 C s 64 -3.671506 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.923093D+01 Symmetry=a1g - MO Center= 4.6D-12, 3.2D-12, 6.6D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.013051 3 Br s 196 -5.013051 4 Br s - 271 -5.013051 5 Br s 346 -5.013051 6 Br s - 421 -5.013051 7 Br s 496 -5.013051 8 Br s - 120 4.944635 3 Br s 195 4.944635 4 Br s - 270 4.944635 5 Br s 345 4.944635 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.933989D+01 Symmetry=a2u - MO Center= 5.6D-11, 1.2D-11, -6.5D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.149952 3 Br s 196 -5.149952 4 Br s - 271 -5.149952 5 Br s 346 5.149952 6 Br s - 421 5.149952 7 Br s 496 5.149952 8 Br s - 120 5.051048 3 Br s 195 5.051048 4 Br s - 270 5.051048 5 Br s 345 -5.051048 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939866D+01 Symmetry=eg - MO Center= -3.6D-11, 2.2D-11, 7.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.087703 3 Br s 346 -7.087703 6 Br s - 120 6.935791 3 Br s 345 6.935791 6 Br s - 196 5.150529 4 Br s 496 5.150529 8 Br s - 195 -5.040137 4 Br s 495 -5.040137 8 Br s - 122 4.381026 3 Br s 347 4.381026 6 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939866D+01 Symmetry=eg - MO Center= -2.0D-11, -3.3D-11, 9.4D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.065746 5 Br s 421 -7.065746 7 Br s - 270 6.914305 5 Br s 420 6.914305 7 Br s - 196 5.210515 4 Br s 496 5.210515 8 Br s - 195 -5.098837 4 Br s 495 -5.098837 8 Br s - 272 4.367454 5 Br s 422 4.367454 7 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951236D+01 Symmetry=eu - MO Center= -2.9D-12, -4.2D-12, -5.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.999854 5 Br s 421 6.999854 7 Br s - 270 6.810006 5 Br s 420 -6.810006 7 Br s - 196 5.592704 4 Br s 496 -5.592704 8 Br s - 195 -5.441020 4 Br s 495 5.441020 8 Br s - 272 4.386565 5 Br s 422 -4.386565 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951236D+01 Symmetry=eu - MO Center= -1.5D-12, 7.3D-13, -7.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.270316 3 Br s 346 7.270316 6 Br s - 120 7.073133 3 Br s 345 -7.073133 6 Br s - 196 4.853786 4 Br s 496 -4.853786 8 Br s - 195 -4.722143 4 Br s 495 4.722143 8 Br s - 122 4.556055 3 Br s 347 -4.556055 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486839D+01 Symmetry=a1g - MO Center= 1.3D-13, 1.5D-14, 1.5D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836468 3 Br s 194 5.836468 4 Br s - 269 5.836468 5 Br s 344 5.836468 6 Br s - 419 5.836468 7 Br s 494 5.836468 8 Br s - 120 -5.424986 3 Br s 195 -5.424986 4 Br s - 270 -5.424986 5 Br s 345 -5.424986 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.501170D+01 Symmetry=a2u - MO Center= 3.7D-15, -9.4D-16, -1.5D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854921 3 Br s 194 5.854921 4 Br s - 269 5.854921 5 Br s 344 -5.854921 6 Br s - 419 -5.854921 7 Br s 494 -5.854921 8 Br s - 120 -5.462167 3 Br s 195 -5.462167 4 Br s - 270 -5.462167 5 Br s 345 5.462167 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506623D+01 Symmetry=eg - MO Center= 3.1D-14, 3.8D-15, -1.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.175332 3 Br s 194 -7.182213 4 Br s - 344 7.175332 6 Br s 494 -7.182213 8 Br s - 120 -6.702541 3 Br s 195 6.708969 4 Br s - 345 -6.702541 6 Br s 495 6.708969 8 Br s - 121 4.383991 3 Br s 196 -4.388196 4 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506623D+01 Symmetry=eg - MO Center= -1.2D-14, -1.9D-14, 1.3D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.289333 5 Br s 419 8.289333 7 Br s - 270 -7.743139 5 Br s 420 -7.743139 7 Br s - 271 5.064625 5 Br s 421 5.064625 7 Br s - 268 -4.741839 5 Br s 418 -4.741839 7 Br s - 119 -4.150626 3 Br s 194 -4.138707 4 Br s - - Vector 549 Occ=0.000000D+00 E= 9.517003D+01 Symmetry=eu - MO Center= -7.5D-14, 6.9D-14, -3.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 8.156440 3 Br s 344 -8.156440 6 Br s - 120 -7.638801 3 Br s 345 7.638801 6 Br s - 194 -5.445413 4 Br s 494 5.445413 8 Br s - 195 5.099827 4 Br s 495 -5.099827 8 Br s - 121 5.026178 3 Br s 346 -5.026178 6 Br s - - Vector 550 Occ=0.000000D+00 E= 9.517003D+01 Symmetry=eu - MO Center= -2.2D-14, -1.2D-13, 7.2D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.853034 5 Br s 419 -7.853034 7 Br s - 270 -7.354650 5 Br s 420 7.354650 7 Br s - 194 -6.274335 4 Br s 494 6.274335 8 Br s - 195 5.876142 4 Br s 495 -5.876142 8 Br s - 271 4.839212 5 Br s 421 -4.839212 7 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472300D+02 Symmetry=a1g - MO Center= 4.5D-16, 2.1D-15, -2.8D-15, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168206 1 C s 59 6.168206 2 C s - 1 -5.446267 1 C s 58 -5.446267 2 C s - 6 2.049270 1 C s 63 2.049270 2 C s - 5 -1.758492 1 C s 62 -1.758492 2 C s - 3 -1.737070 1 C s 60 -1.737070 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472709D+02 Symmetry=a2u - MO Center= -2.1D-15, 8.6D-16, -2.5D-15, r^2= 6.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169509 1 C s 59 -6.169509 2 C s - 1 -5.446821 1 C s 58 5.446821 2 C s - 6 3.139620 1 C s 63 -3.139620 2 C s - 5 -1.909800 1 C s 62 1.909800 2 C s - 3 -1.735634 1 C s 60 1.735634 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217840D+02 Symmetry=a1g - MO Center= 5.7D-11, -8.2D-12, 4.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472492 3 Br s 194 -4.472492 4 Br s - 269 -4.472492 5 Br s 344 -4.472492 6 Br s - 419 -4.472492 7 Br s 494 -4.472492 8 Br s - 118 4.314915 3 Br s 193 4.314915 4 Br s - 268 4.314915 5 Br s 343 4.314915 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219210D+02 Symmetry=a2u - MO Center= -1.0D-10, 1.8D-10, -4.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486793 3 Br s 194 -4.486793 4 Br s - 269 -4.486793 5 Br s 344 4.486793 6 Br s - 419 4.486793 7 Br s 494 4.486793 8 Br s - 118 4.321365 3 Br s 193 4.321365 4 Br s - 268 4.321365 5 Br s 343 -4.321365 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219705D+02 Symmetry=eg - MO Center= 1.4D-10, -1.7D-10, -5.1D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.088563 3 Br s 344 -6.088563 6 Br s - 118 5.860614 3 Br s 343 5.860614 6 Br s - 269 4.613256 5 Br s 419 4.613256 7 Br s - 268 -4.440541 5 Br s 418 -4.440541 7 Br s - 120 4.312176 3 Br s 345 4.312176 6 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219705D+02 Symmetry=eg - MO Center= 2.8D-12, 1.5D-12, 1.1D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.178698 4 Br s 494 -6.178698 8 Br s - 193 5.947374 4 Br s 493 5.947374 8 Br s - 195 4.376014 4 Br s 269 4.367002 5 Br s - 419 4.367002 7 Br s 495 4.376014 8 Br s - 268 -4.203506 5 Br s 418 -4.203506 7 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220682D+02 Symmetry=eu - MO Center= -3.8D-11, -5.0D-11, 2.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.018217 5 Br s 419 6.018217 7 Br s - 268 5.785959 5 Br s 418 -5.785959 7 Br s - 194 4.808373 4 Br s 494 -4.808373 8 Br s - 193 -4.622805 4 Br s 493 4.622805 8 Br s - 270 4.273569 5 Br s 420 -4.273569 7 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220682D+02 Symmetry=eu - MO Center= -5.6D-11, 3.9D-11, 2.3D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.250734 3 Br s 344 6.250734 6 Br s - 118 6.009503 3 Br s 343 -6.009503 6 Br s - 120 4.438681 3 Br s 345 -4.438681 6 Br s - 194 4.173123 4 Br s 494 -4.173123 8 Br s - 193 -4.012072 4 Br s 493 4.012072 8 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819226D+03 Symmetry=a1g - MO Center= -7.0D-11, -1.1D-11, 3.6D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775801 3 Br s 191 3.775801 4 Br s - 266 3.775801 5 Br s 341 3.775801 6 Br s - 416 3.775801 7 Br s 491 3.775801 8 Br s - 117 -2.899821 3 Br s 192 -2.899821 4 Br s - 267 -2.899821 5 Br s 342 -2.899821 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819482D+03 Symmetry=a2u - MO Center= -4.6D-10, 5.3D-10, -3.6D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776432 3 Br s 191 3.776432 4 Br s - 266 3.776432 5 Br s 341 -3.776432 6 Br s - 416 -3.776432 7 Br s 491 -3.776432 8 Br s - 117 -2.901357 3 Br s 192 -2.901357 4 Br s - 267 -2.901357 5 Br s 342 2.901357 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819571D+03 Symmetry=eg - MO Center= 2.4D-11, -4.3D-10, 1.0D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 -4.685710 5 Br s 416 -4.685710 7 Br s - 116 4.562711 3 Br s 341 4.562711 6 Br s - 267 3.600393 5 Br s 417 3.600393 7 Br s - 117 -3.505883 3 Br s 342 -3.505883 6 Br s - 268 -3.408828 5 Br s 418 -3.408828 7 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819571D+03 Symmetry=eg - MO Center= 3.1D-10, 7.7D-11, -2.3D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.339578 4 Br s 491 5.339578 8 Br s - 192 -4.102810 4 Br s 492 -4.102810 8 Br s - 193 3.884514 4 Br s 493 3.884514 8 Br s - 194 -3.543161 4 Br s 494 -3.543161 8 Br s - 190 -3.201136 4 Br s 490 -3.201136 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819751D+03 Symmetry=eu - MO Center= 2.1D-10, -1.1D-10, -2.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.244308 3 Br s 341 -5.244308 6 Br s - 117 -4.030635 3 Br s 342 4.030635 6 Br s - 118 3.818798 3 Br s 343 -3.818798 6 Br s - 119 -3.487424 3 Br s 191 -3.501148 4 Br s - 344 3.487424 6 Br s 491 3.501148 8 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819751D+03 Symmetry=eu - MO Center= -1.6D-11, -6.0D-11, 1.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.049191 5 Br s 416 -5.049191 7 Br s - 191 -4.034216 4 Br s 491 4.034216 8 Br s - 267 -3.880674 5 Br s 417 3.880674 7 Br s - 268 3.676719 5 Br s 418 -3.676719 7 Br s - 269 -3.357673 5 Br s 419 3.357673 7 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 3.3D-16, 0.0D+00, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512562 5 Br s 255 0.512562 7 Br s + 111 0.483581 4 Br s 303 -0.483581 8 Br s + 63 0.028981 3 Br s 207 -0.028981 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 5.6D-17, 0.0D+00, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312660 4 Br s 303 0.312660 8 Br s + 159 -0.262463 5 Br s 255 0.262463 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a1g + MO Center= 5.6D-17, -1.1D-16, -5.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a2u + MO Center= -1.7D-16, 0.0D+00, -4.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 5.0D-16, -1.3D-16, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.572604 5 Br s 255 0.572604 7 Br s + 111 -0.339209 4 Br s 303 -0.339209 8 Br s + 63 -0.233396 3 Br s 207 -0.233396 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 1.7D-16, 3.5D-16, 8.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.526435 3 Br s 207 0.526435 6 Br s + 111 -0.465344 4 Br s 303 -0.465344 8 Br s + 159 -0.061091 5 Br s 255 -0.061091 7 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eu + MO Center= -4.4D-16, -6.2D-17, 8.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599689 3 Br s 208 -0.599689 6 Br s + 112 -0.326122 4 Br s 304 0.326122 8 Br s + 160 -0.273567 5 Br s 256 0.273567 7 Br s + 63 -0.188062 3 Br s 207 0.188062 6 Br s + 111 0.102271 4 Br s 303 -0.102271 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eu + MO Center= 1.1D-16, -3.6D-16, 0.0D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534517 5 Br s 256 0.534517 7 Br s + 112 0.504175 4 Br s 304 -0.504175 8 Br s + 159 0.167624 5 Br s 255 -0.167624 7 Br s + 111 -0.158108 4 Br s 303 0.158108 8 Br s + 64 0.030342 3 Br s 208 -0.030342 6 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=a1g + MO Center= 0.0D+00, -2.9D-16, -6.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=a2u + MO Center= 1.1D-16, -1.1D-16, -5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eg + MO Center= -3.9D-16, 5.6D-17, 3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.579027 3 Br s 208 0.579027 6 Br s + 112 -0.427149 4 Br s 304 -0.427149 8 Br s + 63 -0.181589 3 Br s 207 -0.181589 6 Br s + 160 -0.151878 5 Br s 256 -0.151878 7 Br s + 111 0.133959 4 Br s 303 0.133959 8 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280938D+01 Symmetry=eg + MO Center= 5.6D-16, 7.9D-16, -2.5D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 0.580916 5 Br s 256 0.580916 7 Br s + 112 -0.421988 4 Br s 304 -0.421988 8 Br s + 159 -0.182182 5 Br s 255 -0.182182 7 Br s + 64 -0.158928 3 Br s 208 -0.158928 6 Br s + 111 0.132340 4 Br s 303 0.132340 8 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658274D+01 Symmetry=a1g + MO Center= -2.2D-16, -3.6D-16, -3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364485 4 Br px 166 -0.364485 5 Br py + 262 0.364485 7 Br py 309 -0.364485 8 Br px + 69 -0.266821 3 Br px 70 0.266821 3 Br py + 213 0.266821 6 Br px 214 -0.266821 6 Br py + 71 0.148632 3 Br pz 119 0.148632 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eu + MO Center= -1.4D-16, 6.9D-17, -1.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377005 3 Br px 70 -0.377077 3 Br py + 213 0.377005 6 Br px 214 -0.377077 6 Br py + 117 0.279780 4 Br px 309 0.279780 8 Br px + 166 -0.234814 5 Br py 262 -0.234814 7 Br py + 71 -0.209316 3 Br pz 215 -0.209316 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=eu + MO Center= 0.0D+00, 5.6D-17, 8.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459141 5 Br py 262 0.459141 7 Br py + 117 0.433210 4 Br px 309 0.433210 8 Br px + 167 -0.186547 5 Br pz 263 -0.186547 7 Br pz + 119 0.175999 4 Br pz 311 0.175999 8 Br pz + 165 0.122548 5 Br px 261 0.122548 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.658273D+01 Symmetry=a2u + MO Center= 2.7D-08, -8.1D-10, 3.7D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365023 4 Br px 166 -0.365023 5 Br py + 262 -0.365023 7 Br py 309 0.365023 8 Br px + 69 -0.267215 3 Br px 70 0.267215 3 Br py + 213 -0.267215 6 Br px 214 0.267215 6 Br py + 71 0.147233 3 Br pz 119 0.147233 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658272D+01 Symmetry=eg + MO Center= -2.2D-08, 1.1D-08, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.388544 4 Br px 309 -0.388544 8 Br px + 69 0.357424 3 Br px 70 -0.357762 3 Br py + 213 -0.357424 6 Br px 214 0.357762 6 Br py + 71 -0.197196 3 Br pz 215 0.197196 6 Br pz + 119 0.156903 4 Br pz 311 -0.156903 8 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.658272D+01 Symmetry=eg + MO Center= -5.0D-09, -1.0D-08, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.506460 5 Br py 262 -0.506460 7 Br py + 117 0.339794 4 Br px 309 -0.339794 8 Br px + 167 -0.204439 5 Br pz 263 0.204439 7 Br pz + 119 0.137114 4 Br pz 311 -0.137114 8 Br pz + 165 0.135558 5 Br px 261 -0.135558 7 Br px + + Vector 19 Occ=2.000000D+00 E=-5.657869D+01 Symmetry=a1g + MO Center= -1.4D-16, 1.1D-16, -3.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377359 3 Br pz 119 0.377359 4 Br pz + 167 0.377359 5 Br pz 215 -0.377359 6 Br pz + 263 -0.377359 7 Br pz 311 -0.377359 8 Br pz + 117 -0.143591 4 Br px 166 0.143591 5 Br py + 262 -0.143591 7 Br py 309 0.143591 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eu + MO Center= 9.1D-09, -6.6D-09, -1.7D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.531011 3 Br pz 215 0.531011 6 Br pz + 119 -0.288685 4 Br pz 311 -0.288685 8 Br pz + 167 -0.242326 5 Br pz 263 -0.242326 7 Br pz + 69 0.149331 3 Br px 213 0.149331 6 Br px + 70 -0.145627 3 Br py 214 -0.145627 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eu + MO Center= 2.8D-16, 1.1D-16, -5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473252 5 Br pz 263 -0.473252 7 Br pz + 119 0.446486 4 Br pz 311 0.446486 8 Br pz + 166 -0.173410 5 Br py 262 -0.173410 7 Br py + 117 -0.162081 4 Br px 309 -0.162081 8 Br px + 118 -0.072673 4 Br py 310 -0.072673 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= -1.0D-08, 3.2D-09, 1.4D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.465603 5 Br pz 263 0.465603 7 Br pz + 71 0.459949 3 Br pz 215 -0.459949 6 Br pz + 166 -0.174919 5 Br py 262 0.174919 7 Br py + 69 0.128073 3 Br px 213 -0.128073 6 Br px + 70 -0.125558 3 Br py 214 0.125558 6 Br py + + Vector 23 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=eg + MO Center= 1.1D-09, 3.4D-09, 3.1D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.534368 4 Br pz 311 -0.534368 8 Br pz + 71 -0.272080 3 Br pz 215 0.272080 6 Br pz + 167 -0.262287 5 Br pz 263 0.262287 7 Br pz + 117 -0.201252 4 Br px 309 0.201252 8 Br px + 166 -0.099574 5 Br py 262 0.099574 7 Br py + + Vector 24 Occ=2.000000D+00 E=-5.657868D+01 Symmetry=a2u + MO Center= -1.7D-16, 6.7D-16, 6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377925 3 Br pz 119 0.377925 4 Br pz + 167 0.377925 5 Br pz 215 0.377925 6 Br pz + 263 0.377925 7 Br pz 311 0.377925 8 Br pz + 117 -0.142222 4 Br px 166 0.142222 5 Br py + 262 0.142222 7 Br py 309 -0.142222 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eg + MO Center= -9.9D-12, -3.4D-12, -6.7D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.445427 4 Br py 310 -0.445427 8 Br py + 69 0.371509 3 Br px 70 0.372617 3 Br py + 213 -0.371509 6 Br px 214 -0.372617 6 Br py + 117 -0.118139 4 Br px 309 0.118139 8 Br px + 165 0.063629 5 Br px 261 -0.063629 7 Br px + + Vector 26 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eg + MO Center= 2.0D-12, -5.9D-12, 1.1D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.550371 5 Br px 261 -0.550371 7 Br px + 118 -0.329472 4 Br py 310 0.329472 8 Br py + 69 0.162729 3 Br px 213 -0.162729 6 Br px + 70 0.160176 3 Br py 214 -0.160176 6 Br py + 166 -0.147704 5 Br py 262 0.147704 7 Br py + + Vector 27 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eu + MO Center= 3.3D-16, 7.8D-16, -1.0D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493251 5 Br px 261 -0.493251 7 Br px + 118 0.465888 4 Br py 310 0.465888 8 Br py + 166 0.123644 5 Br py 262 0.123644 7 Br py + 117 -0.114682 4 Br px 309 -0.114682 8 Br px + 71 0.048748 3 Br pz 215 0.048748 6 Br pz + + Vector 28 Occ=2.000000D+00 E=-5.657863D+01 Symmetry=eu + MO Center= 1.1D-16, -1.4D-16, 1.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404049 3 Br px 70 0.402764 3 Br py + 213 0.404049 6 Br px 214 0.402764 6 Br py + 118 0.295656 4 Br py 310 0.295656 8 Br py + 165 0.247322 5 Br px 261 0.247322 7 Br px + 117 -0.094922 4 Br px 309 -0.094922 8 Br px + + Vector 29 Occ=2.000000D+00 E=-5.657862D+01 Symmetry=a2g + MO Center= 1.1D-11, 1.2D-11, 5.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657862D+01 Symmetry=a1u + MO Center= -1.1D-16, -4.2D-16, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049156D+01 Symmetry=a1g + MO Center= 5.1D-21, -1.7D-21, -2.7D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430406 1 C s 33 0.430406 2 C s + 1 0.331288 1 C s 32 0.331288 2 C s + 3 0.025031 1 C s 34 0.025031 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049134D+01 Symmetry=a2u + MO Center= -1.6D-17, 1.1D-17, 5.3D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430353 1 C s 33 -0.430353 2 C s + 1 0.331329 1 C s 32 -0.331329 2 C s + 5 0.031343 1 C s 36 -0.031343 2 C s + 4 -0.026026 1 C s 35 0.026026 2 C s + 3 0.025403 1 C s 34 -0.025403 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835710D+00 Symmetry=eu + MO Center= 5.6D-17, 2.5D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341005 3 Br s 209 -0.341005 6 Br s + 66 0.291567 3 Br s 210 -0.291567 6 Br s + 64 -0.289763 3 Br s 208 0.289763 6 Br s + 113 -0.185466 4 Br s 305 0.185466 8 Br s + 114 -0.158577 4 Br s 306 0.158577 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835710D+00 Symmetry=eu + MO Center= 1.7D-16, 1.1D-16, 6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303958 5 Br s 257 0.303958 7 Br s + 113 0.286680 4 Br s 305 -0.286680 8 Br s + 162 -0.259891 5 Br s 258 0.259891 7 Br s + 160 0.258283 5 Br s 256 -0.258283 7 Br s + 114 0.245118 4 Br s 306 -0.245118 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835706D+00 Symmetry=a1g + MO Center= 0.0D+00, -5.6D-17, -3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206438 3 Br s 114 0.206438 4 Br s + 162 0.206438 5 Br s 210 0.206438 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835704D+00 Symmetry=eg + MO Center= -7.5D-10, 2.0D-09, 1.2D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.309717 3 Br s 209 0.309717 6 Br s + 161 -0.279065 5 Br s 257 -0.279065 7 Br s + 66 0.265241 3 Br s 210 0.265241 6 Br s + 64 -0.263311 3 Br s 208 -0.263311 6 Br s + 162 -0.238990 5 Br s 258 -0.238990 7 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835704D+00 Symmetry=eg + MO Center= 5.3D-09, 1.9D-09, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.339934 4 Br s 305 0.339934 8 Br s + 114 0.291118 4 Br s 306 0.291118 8 Br s + 112 -0.289000 4 Br s 304 -0.289000 8 Br s + 161 -0.196512 5 Br s 257 -0.196512 7 Br s + 162 -0.168292 5 Br s 258 -0.168292 7 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835704D+00 Symmetry=a2u + MO Center= -4.5D-09, -4.0D-09, 1.4D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241366 3 Br s 113 0.241366 4 Br s + 161 0.241366 5 Br s 209 -0.241366 6 Br s + 257 -0.241366 7 Br s 305 -0.241366 8 Br s + 66 0.206633 3 Br s 114 0.206633 4 Br s + 162 0.206633 5 Br s 210 -0.206633 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646610D+00 Symmetry=eu + MO Center= 2.8D-16, -2.2D-16, 5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489303 5 Br py 265 0.489303 7 Br py + 120 0.461632 4 Br px 312 0.461632 8 Br px + 170 -0.197631 5 Br pz 266 -0.197631 7 Br pz + 166 -0.192154 5 Br py 262 -0.192154 7 Br py + 122 0.186455 4 Br pz 314 0.186455 8 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646610D+00 Symmetry=eu + MO Center= -2.8D-16, -1.4D-17, 3.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.401913 3 Br px 73 -0.401913 3 Br py + 216 0.401913 6 Br px 217 -0.401913 6 Br py + 120 0.298477 4 Br px 312 0.298477 8 Br px + 169 -0.250549 5 Br py 265 -0.250549 7 Br py + 74 -0.221752 3 Br pz 218 -0.221752 6 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646609D+00 Symmetry=eg + MO Center= 1.7D-16, 4.7D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.491143 4 Br px 312 -0.491143 8 Br px + 72 0.336340 3 Br px 73 -0.336338 3 Br py + 216 -0.336340 6 Br px 217 0.336338 6 Br py + 122 0.198368 4 Br pz 314 -0.198368 8 Br pz + 117 -0.192875 4 Br px 309 0.192875 8 Br px + + Vector 42 Occ=2.000000D+00 E=-6.646609D+00 Symmetry=eg + MO Center= -2.4D-16, 5.6D-16, -7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.548824 5 Br py 265 -0.548824 7 Br py + 120 0.246963 4 Br px 312 -0.246963 8 Br px + 72 -0.220975 3 Br px 73 0.220979 3 Br py + 170 -0.221665 5 Br pz 216 0.220975 6 Br px + 217 -0.220979 6 Br py 266 0.221665 7 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.646608D+00 Symmetry=a1g + MO Center= -4.4D-16, -8.9D-16, -8.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388696 4 Br px 169 -0.388696 5 Br py + 265 0.388696 7 Br py 312 -0.388696 8 Br px + 72 -0.284545 3 Br px 73 0.284545 3 Br py + 216 0.284545 6 Br px 217 -0.284545 6 Br py + 74 0.157010 3 Br pz 122 0.157010 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646608D+00 Symmetry=a2u + MO Center= -8.3D-17, -2.5D-16, 8.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388720 4 Br px 169 -0.388720 5 Br py + 265 -0.388720 7 Br py 312 0.388720 8 Br px + 72 -0.284563 3 Br px 73 0.284563 3 Br py + 216 -0.284563 6 Br px 217 0.284563 6 Br py + 74 0.157015 3 Br pz 122 0.157015 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633644D+00 Symmetry=eu + MO Center= 5.0D-16, 2.8D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.506963 5 Br pz 266 -0.506963 7 Br pz + 122 0.478289 4 Br pz 314 0.478289 8 Br pz + 167 0.199027 5 Br pz 263 0.199027 7 Br pz + 169 -0.190991 5 Br py 265 -0.190991 7 Br py + 119 -0.187770 4 Br pz 311 -0.187770 8 Br pz + + Vector 46 Occ=2.000000D+00 E=-6.633644D+00 Symmetry=eu + MO Center= 4.2D-16, 6.9D-17, -7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.568835 3 Br pz 218 0.568835 6 Br pz + 122 -0.309250 4 Br pz 314 -0.309250 8 Br pz + 170 -0.259586 5 Br pz 266 -0.259586 7 Br pz + 71 -0.223317 3 Br pz 215 -0.223317 6 Br pz + 72 0.156989 3 Br px 73 -0.156930 3 Br py + + Vector 47 Occ=2.000000D+00 E=-6.633644D+00 Symmetry=eg + MO Center= -4.4D-16, 3.5D-16, 8.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.564100 3 Br pz 218 -0.564100 6 Br pz + 122 -0.350359 4 Br pz 314 0.350359 8 Br pz + 71 -0.221455 3 Br pz 215 0.221455 6 Br pz + 170 -0.213741 5 Br pz 266 0.213741 7 Br pz + 72 0.155800 3 Br px 73 -0.155417 3 Br py + + Vector 48 Occ=2.000000D+00 E=-6.633644D+00 Symmetry=eg + MO Center= 2.8D-17, -1.1D-16, 7.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.527963 5 Br pz 266 -0.527963 7 Br pz + 122 -0.449087 4 Br pz 314 0.449087 8 Br pz + 167 -0.207268 5 Br pz 263 0.207268 7 Br pz + 169 0.198758 5 Br py 265 -0.198758 7 Br py + 119 0.176303 4 Br pz 311 -0.176303 8 Br pz + + Vector 49 Occ=2.000000D+00 E=-6.633643D+00 Symmetry=a1g + MO Center= 3.9D-14, 3.6D-14, -2.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402713 3 Br pz 122 0.402713 4 Br pz + 170 0.402713 5 Br pz 218 -0.402713 6 Br pz + 266 -0.402713 7 Br pz 314 -0.402713 8 Br pz + 71 -0.158102 3 Br pz 119 -0.158102 4 Br pz + 167 -0.158102 5 Br pz 215 0.158102 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633643D+00 Symmetry=a2u + MO Center= -2.8D-17, 5.6D-17, 2.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402760 3 Br pz 122 0.402760 4 Br pz + 170 0.402760 5 Br pz 218 0.402760 6 Br pz + 266 0.402760 7 Br pz 314 0.402760 8 Br pz + 71 -0.158115 3 Br pz 119 -0.158115 4 Br pz + 167 -0.158115 5 Br pz 215 -0.158115 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633482D+00 Symmetry=a2g + MO Center= 1.1D-16, -1.1D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633482D+00 Symmetry=a1u + MO Center= -1.4D-16, -3.6D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633481D+00 Symmetry=eu + MO Center= -4.2D-15, 3.9D-15, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525752 5 Br px 264 -0.525752 7 Br px + 121 0.495904 4 Br py 313 0.495904 8 Br py + 165 0.206401 5 Br px 261 0.206401 7 Br px + 118 -0.194683 4 Br py 310 -0.194683 8 Br py + 169 0.140740 5 Br py 265 0.140740 7 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633481D+00 Symmetry=eu + MO Center= -3.6D-14, -3.9D-14, -2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431781 3 Br px 73 0.431761 3 Br py + 216 0.431781 6 Br px 217 0.431761 6 Br py + 121 0.320698 4 Br py 313 0.320698 8 Br py + 168 0.268985 5 Br px 264 0.268985 7 Br px + 69 -0.169509 3 Br px 70 -0.169501 3 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633481D+00 Symmetry=eg + MO Center= 1.1D-16, 4.4D-16, 7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.540602 4 Br py 313 -0.540602 8 Br py + 72 0.348801 3 Br px 73 0.348222 3 Br py + 216 -0.348801 6 Br px 217 -0.348222 6 Br py + 118 -0.212230 4 Br py 310 0.212230 8 Br py + 120 -0.145142 4 Br px 312 0.145142 8 Br px + + Vector 56 Occ=2.000000D+00 E=-6.633481D+00 Symmetry=eg + MO Center= 2.2D-16, 4.4D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.587001 5 Br px 264 -0.587001 7 Br px + 72 0.255423 3 Br px 73 0.256213 3 Br py + 216 -0.255423 6 Br px 217 -0.256213 6 Br py + 121 -0.237731 4 Br py 313 0.237731 8 Br py + 165 -0.230446 5 Br px 261 0.230446 7 Br px + + Vector 57 Occ=2.000000D+00 E=-2.727896D+00 Symmetry=a1g + MO Center= -1.9D-16, 1.7D-16, 5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277792 3 Br d -2 228 0.277792 6 Br d -2 + 136 -0.240575 4 Br d 2 184 0.240575 5 Br d 2 + 280 0.240575 7 Br d 2 328 -0.240575 8 Br d 2 + 135 0.209970 4 Br d 1 181 0.209970 5 Br d -1 + 277 0.209970 7 Br d -1 327 0.209970 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727896D+00 Symmetry=a2u + MO Center= -5.6D-17, -1.1D-16, 1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.277932 3 Br d -2 228 -0.277932 6 Br d -2 + 136 -0.240696 4 Br d 2 184 0.240696 5 Br d 2 + 280 -0.240696 7 Br d 2 328 0.240696 8 Br d 2 + 135 0.209623 4 Br d 1 181 0.209623 5 Br d -1 + 277 -0.209623 7 Br d -1 327 -0.209623 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727865D+00 Symmetry=eg + MO Center= -3.3D-16, 4.2D-17, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.355021 3 Br d -2 228 0.355021 6 Br d -2 + 136 0.278269 4 Br d 2 328 0.278269 8 Br d 2 + 135 -0.244800 4 Br d 1 327 -0.244800 8 Br d 1 + 85 -0.197851 3 Br d -1 87 -0.197513 3 Br d 1 + 229 -0.197851 6 Br d -1 231 -0.197513 6 Br d 1 + + Vector 60 Occ=2.000000D+00 E=-2.727865D+00 Symmetry=eg + MO Center= 1.7D-16, 3.3D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.338566 5 Br d 2 280 0.338566 7 Br d 2 + 181 0.297303 5 Br d -1 277 0.297303 7 Br d -1 + 136 0.194833 4 Br d 2 180 -0.195285 5 Br d -2 + 276 -0.195285 7 Br d -2 328 0.194833 8 Br d 2 + 135 -0.170550 4 Br d 1 327 -0.170550 8 Br d 1 + + Vector 61 Occ=2.000000D+00 E=-2.727864D+00 Symmetry=eu + MO Center= 2.2D-16, 3.9D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.302812 5 Br d 2 280 -0.302812 7 Br d 2 + 136 0.285840 4 Br d 2 328 -0.285840 8 Br d 2 + 181 0.265538 5 Br d -1 277 -0.265538 7 Br d -1 + 135 -0.250578 4 Br d 1 327 0.250578 8 Br d 1 + 180 -0.173799 5 Br d -2 276 0.173799 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727864D+00 Symmetry=eu + MO Center= -2.8D-17, 6.9D-17, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.391783 3 Br d -2 228 -0.391783 6 Br d -2 + 85 -0.218088 3 Br d -1 87 -0.218042 3 Br d 1 + 229 0.218088 6 Br d -1 231 0.218042 6 Br d 1 + 136 0.183598 4 Br d 2 328 -0.183598 8 Br d 2 + 135 -0.161768 4 Br d 1 327 0.161768 8 Br d 1 + + Vector 63 Occ=2.000000D+00 E=-2.724160D+00 Symmetry=a1g + MO Center= -1.0D-08, -2.3D-09, -2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.263921 4 Br d 1 181 0.263921 5 Br d -1 + 277 0.263921 7 Br d -1 327 0.263921 8 Br d 1 + 86 -0.217570 3 Br d 0 134 -0.217570 4 Br d 0 + 182 -0.217570 5 Br d 0 230 -0.217570 6 Br d 0 + 278 -0.217570 7 Br d 0 326 -0.217570 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724152D+00 Symmetry=a2u + MO Center= -1.3D-08, -3.5D-09, 2.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.264245 4 Br d 1 181 0.264245 5 Br d -1 + 277 -0.264245 7 Br d -1 327 -0.264245 8 Br d 1 + 86 -0.217323 3 Br d 0 134 -0.217323 4 Br d 0 + 182 -0.217323 5 Br d 0 230 0.217323 6 Br d 0 + 278 0.217323 7 Br d 0 326 0.217323 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724143D+00 Symmetry=eu + MO Center= -3.2D-08, 2.2D-08, -5.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.330119 5 Br d -1 277 0.330119 7 Br d -1 + 135 0.311222 4 Br d 1 327 -0.311222 8 Br d 1 + 182 0.274114 5 Br d 0 278 -0.274114 7 Br d 0 + 134 -0.258611 4 Br d 0 326 0.258611 8 Br d 0 + 184 0.141452 5 Br d 2 280 -0.141452 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724143D+00 Symmetry=eu + MO Center= -7.8D-09, -4.2D-08, -3.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.307569 3 Br d 0 230 -0.307569 6 Br d 0 + 85 0.271633 3 Br d -1 87 0.272185 3 Br d 1 + 229 -0.271633 6 Br d -1 231 -0.272185 6 Br d 1 + 135 0.203616 4 Br d 1 327 -0.203616 8 Br d 1 + 84 0.177147 3 Br d -2 228 -0.177147 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724139D+00 Symmetry=eg + MO Center= 6.5D-08, 2.7D-08, 9.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.370534 4 Br d 1 327 0.370534 8 Br d 1 + 134 -0.306924 4 Br d 0 326 -0.306924 8 Br d 0 + 181 -0.191294 5 Br d -1 277 -0.191294 7 Br d -1 + 182 0.161396 5 Br d 0 278 0.161396 7 Br d 0 + 136 0.153769 4 Br d 2 328 0.153769 8 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.724139D+00 Symmetry=eg + MO Center= -1.5D-09, -1.9D-09, 2.9D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.317706 5 Br d -1 277 0.317706 7 Br d -1 + 86 0.270385 3 Br d 0 230 0.270385 6 Br d 0 + 182 -0.261224 5 Br d 0 278 -0.261224 7 Br d 0 + 85 0.244545 3 Br d -1 229 0.244545 6 Br d -1 + 87 0.233533 3 Br d 1 231 0.233533 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.724020D+00 Symmetry=eu + MO Center= 1.6D-11, -1.4D-12, 5.5D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374301 5 Br d -2 276 -0.374301 7 Br d -2 + 132 0.352613 4 Br d -2 324 -0.352613 8 Br d -2 + 184 0.220883 5 Br d 2 280 -0.220883 7 Br d 2 + 136 -0.209277 4 Br d 2 328 0.209277 8 Br d 2 + 183 0.165213 5 Br d 1 279 -0.165213 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.724020D+00 Symmetry=eu + MO Center= 9.7D-12, 5.3D-12, -1.1D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.487633 3 Br d 2 232 -0.487633 6 Br d 2 + 132 -0.233405 4 Br d -2 324 0.233405 8 Br d -2 + 180 0.196755 5 Br d -2 276 -0.196755 7 Br d -2 + 87 0.134780 3 Br d 1 231 -0.134780 6 Br d 1 + 85 -0.133706 3 Br d -1 229 0.133706 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.724020D+00 Symmetry=eg + MO Center= -3.0D-12, 4.5D-12, 8.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.421704 4 Br d -2 324 0.421704 8 Br d -2 + 88 -0.253893 3 Br d 2 232 -0.253893 6 Br d 2 + 136 -0.242981 4 Br d 2 328 -0.242981 8 Br d 2 + 180 0.194158 5 Br d -2 276 0.194158 7 Br d -2 + 133 0.182854 4 Br d -1 325 0.182854 8 Br d -1 + + Vector 72 Occ=2.000000D+00 E=-2.724020D+00 Symmetry=eg + MO Center= 2.3D-11, 7.9D-12, 7.6D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.415404 3 Br d 2 232 0.415404 6 Br d 2 + 180 0.374355 5 Br d -2 276 0.374355 7 Br d -2 + 184 0.206758 5 Br d 2 280 0.206758 7 Br d 2 + 183 0.156839 5 Br d 1 279 0.156839 7 Br d 1 + 85 -0.126261 3 Br d -1 229 -0.126261 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723994D+00 Symmetry=a1u + MO Center= 8.9D-12, 2.8D-12, -6.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345457 3 Br d 2 232 -0.345457 6 Br d 2 + 132 0.299175 4 Br d -2 180 -0.299175 5 Br d -2 + 276 0.299175 7 Br d -2 324 -0.299175 8 Br d -2 + 136 -0.172729 4 Br d 2 184 -0.172729 5 Br d 2 + 280 0.172729 7 Br d 2 328 0.172729 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723992D+00 Symmetry=a2g + MO Center= 1.4D-12, 1.9D-12, 6.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345497 3 Br d 2 232 0.345496 6 Br d 2 + 132 0.299209 4 Br d -2 180 -0.299209 5 Br d -2 + 276 -0.299209 7 Br d -2 324 0.299209 8 Br d -2 + 136 -0.172748 4 Br d 2 184 -0.172748 5 Br d 2 + 280 -0.172748 7 Br d 2 328 -0.172748 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713294D+00 Symmetry=eu + MO Center= -1.7D-16, -8.9D-16, 6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410591 5 Br d 1 279 -0.410591 7 Br d 1 + 133 0.386709 4 Br d -1 325 -0.386709 8 Br d -1 + 180 -0.132843 5 Br d -2 276 0.132843 7 Br d -2 + 181 0.124347 5 Br d -1 277 -0.124347 7 Br d -1 + 132 -0.122527 4 Br d -2 324 0.122527 8 Br d -2 + + Vector 76 Occ=2.000000D+00 E=-2.713294D+00 Symmetry=eu + MO Center= 1.7D-16, -1.1D-16, 7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341363 3 Br d -1 229 -0.341363 6 Br d -1 + 87 -0.339224 3 Br d 1 231 0.339224 6 Br d 1 + 133 0.259116 4 Br d -1 325 -0.259116 8 Br d -1 + 183 -0.219318 5 Br d 1 279 0.219318 7 Br d 1 + 88 0.187346 3 Br d 2 232 -0.187346 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713294D+00 Symmetry=eg + MO Center= -8.3D-17, -3.3D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.457931 5 Br d 1 279 0.457931 7 Br d 1 + 133 0.322360 4 Br d -1 325 0.322360 8 Br d -1 + 180 -0.157941 5 Br d -2 276 -0.157941 7 Br d -2 + 181 0.125256 5 Br d -1 277 0.125256 7 Br d -1 + 132 -0.106583 4 Br d -2 324 -0.106583 8 Br d -2 + + Vector 78 Occ=2.000000D+00 E=-2.713294D+00 Symmetry=eg + MO Center= 1.7D-16, 8.3D-17, -3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.344133 4 Br d -1 325 0.344133 8 Br d -1 + 85 0.333033 3 Br d -1 229 0.333033 6 Br d -1 + 87 -0.328769 3 Br d 1 231 -0.328769 6 Br d 1 + 88 0.182192 3 Br d 2 232 0.182192 6 Br d 2 + 132 -0.125754 4 Br d -2 324 -0.125754 8 Br d -2 + + Vector 79 Occ=2.000000D+00 E=-2.713292D+00 Symmetry=a1u + MO Center= -2.8D-17, -2.2D-16, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333912 4 Br d -1 183 -0.333912 5 Br d 1 + 279 0.333912 7 Br d 1 325 -0.333912 8 Br d -1 + 85 -0.244441 3 Br d -1 87 0.244441 3 Br d 1 + 229 0.244441 6 Br d -1 231 -0.244441 6 Br d 1 + 88 -0.134950 3 Br d 2 232 0.134950 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713290D+00 Symmetry=a2g + MO Center= -1.1D-09, -3.0D-10, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.333943 4 Br d -1 183 -0.333943 5 Br d 1 + 279 -0.333943 7 Br d 1 325 0.333943 8 Br d -1 + 85 -0.244463 3 Br d -1 87 0.244463 3 Br d 1 + 229 -0.244463 6 Br d -1 231 0.244463 6 Br d 1 + 88 -0.134839 3 Br d 2 232 -0.134839 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713288D+00 Symmetry=a2u + MO Center= -2.2D-16, 5.0D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278039 3 Br d 0 134 0.278039 4 Br d 0 + 182 0.278039 5 Br d 0 230 -0.278039 6 Br d 0 + 278 -0.278039 7 Br d 0 326 -0.278039 8 Br d 0 + 84 -0.211755 3 Br d -2 228 0.211755 6 Br d -2 + 136 0.183385 4 Br d 2 184 -0.183385 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713287D+00 Symmetry=a1g + MO Center= 1.1D-16, -5.6D-17, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278004 3 Br d 0 134 0.278004 4 Br d 0 + 182 0.278004 5 Br d 0 230 0.278004 6 Br d 0 + 278 0.278004 7 Br d 0 326 0.278004 8 Br d 0 + 84 -0.211759 3 Br d -2 228 -0.211759 6 Br d -2 + 136 0.183388 4 Br d 2 184 -0.183388 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713285D+00 Symmetry=eu + MO Center= 4.5D-10, -4.1D-10, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.344663 5 Br d 0 278 0.344663 7 Br d 0 + 134 0.325615 4 Br d 0 326 -0.325615 8 Br d 0 + 184 0.234655 5 Br d 2 280 -0.234655 7 Br d 2 + 136 0.223486 4 Br d 2 328 -0.223486 8 Br d 2 + 181 -0.159379 5 Br d -1 277 0.159379 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713285D+00 Symmetry=eu + MO Center= 6.4D-10, 7.1D-10, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.386985 3 Br d 0 230 -0.386985 6 Br d 0 + 84 -0.294568 3 Br d -2 228 0.294568 6 Br d -2 + 134 -0.209989 4 Br d 0 326 0.209989 8 Br d 0 + 182 -0.176996 5 Br d 0 278 0.176996 7 Br d 0 + 85 -0.125783 3 Br d -1 229 0.125783 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713285D+00 Symmetry=eg + MO Center= 0.0D+00, -5.0D-16, -9.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.376501 4 Br d 0 326 0.376501 8 Br d 0 + 86 -0.284370 3 Br d 0 230 -0.284370 6 Br d 0 + 136 0.246532 4 Br d 2 328 0.246532 8 Br d 2 + 84 0.216459 3 Br d -2 228 0.216459 6 Br d -2 + 135 0.161159 4 Br d 1 327 0.161159 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713285D+00 Symmetry=eg + MO Center= -4.2D-17, 0.0D+00, -2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 0.381554 5 Br d 0 278 0.381554 7 Br d 0 + 86 -0.270565 3 Br d 0 230 -0.270565 6 Br d 0 + 184 -0.250145 5 Br d 2 280 -0.250145 7 Br d 2 + 84 0.205951 3 Br d -2 228 0.205951 6 Br d -2 + 181 0.163719 5 Br d -1 277 0.163719 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.609905D-01 Symmetry=a1g + MO Center= 2.6D-15, 5.0D-15, 5.1D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233267 1 C s 35 0.233267 2 C s + 3 0.177095 1 C s 34 0.177095 2 C s + 67 0.166166 3 Br s 115 0.166166 4 Br s + 163 0.166166 5 Br s 211 0.166166 6 Br s + 259 0.166166 7 Br s 307 0.166166 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.858537D-01 Symmetry=a2u + MO Center= 1.1D-16, -2.8D-17, -5.0D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.229962 3 Br s 115 0.229962 4 Br s + 163 0.229962 5 Br s 211 -0.229962 6 Br s + 259 -0.229962 7 Br s 307 -0.229962 8 Br s + 4 0.179130 1 C s 35 -0.179130 2 C s + 68 0.175235 3 Br s 116 0.175235 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.300144D-01 Symmetry=eu + MO Center= -6.7D-15, 6.3D-15, 1.5D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382582 3 Br s 211 -0.382582 6 Br s + 68 0.282974 3 Br s 212 -0.282974 6 Br s + 66 -0.229669 3 Br s 210 0.229669 6 Br s + 115 -0.207995 4 Br s 307 0.207995 8 Br s + 163 -0.174586 5 Br s 259 0.174586 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.300144D-01 Symmetry=eu + MO Center= 1.0D-13, 1.6D-13, -1.1D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340970 5 Br s 259 0.340970 7 Br s + 115 0.321681 4 Br s 307 -0.321681 8 Br s + 164 -0.252196 5 Br s 260 0.252196 7 Br s + 116 0.237929 4 Br s 308 -0.237929 8 Br s + 162 0.204689 5 Br s 258 -0.204689 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.100571D-01 Symmetry=eg + MO Center= -1.0D-13, -1.4D-13, 1.3D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.378204 3 Br s 211 0.378204 6 Br s + 163 -0.315614 5 Br s 259 -0.315614 7 Br s + 68 0.280694 3 Br s 212 0.280694 6 Br s + 164 -0.234241 5 Br s 260 -0.234241 7 Br s + 66 -0.225707 3 Br s 210 -0.225707 6 Br s + + Vector 92 Occ=2.000000D+00 E=-8.100571D-01 Symmetry=eg + MO Center= -1.9D-14, 7.3D-15, -3.2D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.400576 4 Br s 307 0.400576 8 Br s + 116 0.297298 4 Br s 308 0.297298 8 Br s + 163 -0.254493 5 Br s 259 -0.254493 7 Br s + 114 -0.239058 4 Br s 306 -0.239058 8 Br s + 164 -0.188878 5 Br s 260 -0.188878 7 Br s + + Vector 93 Occ=2.000000D+00 E=-7.198090D-01 Symmetry=a1g + MO Center= 4.4D-16, 4.2D-16, -5.6D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.218696 3 Br s 115 -0.218696 4 Br s + 163 -0.218696 5 Br s 211 -0.218696 6 Br s + 259 -0.218696 7 Br s 307 -0.218696 8 Br s + 4 0.207360 1 C s 35 0.207360 2 C s + 3 0.165416 1 C s 34 0.165416 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.917224D-01 Symmetry=a2u + MO Center= 1.5D-14, -3.5D-14, -2.3D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289922 1 C s 35 -0.289922 2 C s + 67 -0.174089 3 Br s 115 -0.174089 4 Br s + 163 -0.174089 5 Br s 211 0.174089 6 Br s + 259 0.174089 7 Br s 307 0.174089 8 Br s + 3 0.172348 1 C s 34 -0.172348 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.069478D-01 Symmetry=a1g + MO Center= -5.1D-13, -5.3D-13, 1.5D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.231958 1 C pz 39 -0.231958 2 C pz + 11 0.193231 1 C pz 42 -0.193231 2 C pz + 126 -0.122854 4 Br px 175 0.122854 5 Br py + 271 -0.122854 7 Br py 318 0.122854 8 Br px + 4 0.103221 1 C s 35 0.103221 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.019633D-01 Symmetry=eu + MO Center= 4.9D-13, 5.4D-13, 3.9D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.144131 1 C py 38 0.144131 2 C py + 175 -0.144138 5 Br py 271 -0.144138 7 Br py + 126 -0.138201 4 Br px 318 -0.138201 8 Br px + 163 0.134035 5 Br s 259 -0.134035 7 Br s + 6 0.130305 1 C px 37 0.130305 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.019633D-01 Symmetry=eu + MO Center= 1.3D-14, -1.1D-14, -4.7D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150396 3 Br s 211 -0.150396 6 Br s + 6 0.144131 1 C px 37 0.144131 2 C px + 68 0.132267 3 Br s 212 -0.132267 6 Br s + 7 -0.130305 1 C py 38 -0.130305 2 C py + 9 0.127256 1 C px 40 0.127256 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.377862D-01 Symmetry=eg + MO Center= -4.7D-15, -1.5D-14, -1.6D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.165655 3 Br py 223 -0.165655 6 Br py + 6 0.159681 1 C px 37 -0.159681 2 C px + 9 0.146842 1 C px 40 -0.146842 2 C px + 126 -0.133514 4 Br px 174 0.133719 5 Br px + 270 -0.133719 7 Br px 318 0.133514 8 Br px + + Vector 99 Occ=2.000000D+00 E=-4.377862D-01 Symmetry=eg + MO Center= -3.7D-15, 1.4D-15, 8.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.192843 5 Br py 271 -0.192843 7 Br py + 7 -0.159681 1 C py 38 0.159681 2 C py + 10 -0.146842 1 C py 41 0.146842 2 C py + 169 -0.143891 5 Br py 265 0.143891 7 Br py + 78 -0.142919 3 Br px 222 0.142919 6 Br px + + Vector 100 Occ=2.000000D+00 E=-3.625212D-01 Symmetry=eg + MO Center= -5.8D-16, -4.4D-15, -1.1D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.191429 4 Br py 319 -0.191429 8 Br py + 176 -0.189931 5 Br pz 272 0.189931 7 Br pz + 79 0.151096 3 Br py 223 -0.151096 6 Br py + 121 -0.133142 4 Br py 313 0.133142 8 Br py + 170 0.131455 5 Br pz 266 -0.131455 7 Br pz + + Vector 101 Occ=2.000000D+00 E=-3.625212D-01 Symmetry=eg + MO Center= 1.3D-13, -4.7D-14, 5.0D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.199465 5 Br px 270 -0.199465 7 Br px + 128 0.176874 4 Br pz 320 -0.176874 8 Br pz + 80 -0.152096 3 Br pz 224 0.152096 6 Br pz + 168 -0.138513 5 Br px 264 0.138513 7 Br px + 78 0.135023 3 Br px 222 -0.135023 6 Br px + + Vector 102 Occ=2.000000D+00 E=-3.452897D-01 Symmetry=a1g + MO Center= 2.1D-14, 3.7D-14, -1.0D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193898 3 Br pz 128 0.193898 4 Br pz + 176 0.193898 5 Br pz 224 -0.193898 6 Br pz + 272 -0.193898 7 Br pz 320 -0.193898 8 Br pz + 8 -0.138254 1 C pz 39 0.138254 2 C pz + 74 -0.136281 3 Br pz 122 -0.136281 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.401881D-01 Symmetry=a2u + MO Center= -1.5D-13, 8.8D-15, 1.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204469 3 Br pz 128 0.204469 4 Br pz + 176 0.204469 5 Br pz 224 0.204469 6 Br pz + 272 0.204469 7 Br pz 320 0.204469 8 Br pz + 74 -0.141588 3 Br pz 122 -0.141588 4 Br pz + 170 -0.141588 5 Br pz 218 -0.141588 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.381583D-01 Symmetry=eu + MO Center= -2.0D-14, -2.4D-14, -2.1D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.247078 3 Br pz 224 0.247078 6 Br pz + 128 -0.181840 4 Br pz 320 -0.181840 8 Br pz + 74 -0.169744 3 Br pz 218 -0.169744 6 Br pz + 77 0.156193 3 Br pz 221 0.156193 6 Br pz + 83 0.140690 3 Br pz 227 0.140690 6 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.381583D-01 Symmetry=eu + MO Center= -3.7D-14, -5.2D-14, -1.9D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.247635 5 Br pz 272 0.247635 7 Br pz + 128 -0.180315 4 Br pz 320 -0.180315 8 Br pz + 170 -0.170127 5 Br pz 266 -0.170127 7 Br pz + 173 0.156546 5 Br pz 269 0.156546 7 Br pz + 179 0.141008 5 Br pz 275 0.141008 7 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.342966D-01 Symmetry=eu + MO Center= -4.3D-14, -2.8D-14, -2.7D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.209666 5 Br px 270 -0.209666 7 Br px + 127 0.194420 4 Br py 319 0.194420 8 Br py + 168 0.146149 5 Br px 264 0.146149 7 Br px + 121 -0.135495 4 Br py 171 -0.135413 5 Br px + 267 -0.135413 7 Br px 313 -0.135495 8 Br py + + Vector 107 Occ=2.000000D+00 E=-3.342966D-01 Symmetry=eu + MO Center= 1.9D-16, 1.4D-14, 1.4D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.190275 3 Br py 223 0.190275 6 Br py + 78 0.180972 3 Br px 222 0.180972 6 Br px + 127 0.166983 4 Br py 319 0.166983 8 Br py + 174 0.147385 5 Br px 270 0.147385 7 Br px + 73 -0.132756 3 Br py 217 -0.132756 6 Br py + + Vector 108 Occ=2.000000D+00 E=-3.145735D-01 Symmetry=a1u + MO Center= 3.1D-14, 1.7D-14, 1.0D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219327 4 Br py 174 0.219327 5 Br px + 270 0.219327 7 Br px 319 0.219327 8 Br py + 78 -0.160559 3 Br px 79 -0.160559 3 Br py + 222 -0.160559 6 Br px 223 -0.160559 6 Br py + 121 -0.149233 4 Br py 168 -0.149233 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.961855D-01 Symmetry=eg + MO Center= -1.5D-14, -4.1D-15, 1.8D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.231733 3 Br pz 224 -0.231733 6 Br pz + 176 -0.186184 5 Br pz 272 0.186184 7 Br pz + 74 -0.157541 3 Br pz 218 0.157541 6 Br pz + 77 0.147043 3 Br pz 221 -0.147043 6 Br pz + 127 -0.144549 4 Br py 319 0.144549 8 Br py + + Vector 110 Occ=2.000000D+00 E=-2.961855D-01 Symmetry=eg + MO Center= 3.2D-14, 4.2D-14, -6.0D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.241284 4 Br pz 320 -0.241284 8 Br pz + 122 -0.164034 4 Br pz 314 0.164034 8 Br pz + 176 -0.160089 5 Br pz 272 0.160089 7 Br pz + 125 0.153103 4 Br pz 317 -0.153103 8 Br pz + 131 0.149066 4 Br pz 323 -0.149066 8 Br pz + + Vector 111 Occ=2.000000D+00 E=-2.923847D-01 Symmetry=a2g + MO Center= 5.2D-14, 6.4D-14, -9.5D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229412 4 Br py 174 0.229412 5 Br px + 270 -0.229412 7 Br px 319 -0.229412 8 Br py + 78 -0.167941 3 Br px 79 -0.167941 3 Br py + 222 0.167941 6 Br px 223 0.167941 6 Br py + 121 -0.155285 4 Br py 168 -0.155285 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.052575D-02 Symmetry=a1g + MO Center= -1.8D-13, -2.4D-14, -9.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.448462 1 C s 35 0.448462 2 C s + 129 0.204386 4 Br px 178 -0.204386 5 Br py + 274 0.204386 7 Br py 321 -0.204386 8 Br px + 8 0.176072 1 C pz 39 -0.176072 2 C pz + 11 0.166505 1 C pz 42 -0.166505 2 C pz + + Vector 113 Occ=0.000000D+00 E=-6.568940D-02 Symmetry=a2u + MO Center= -1.3D-13, -1.6D-13, 9.0D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.457326 1 C s 35 -0.457326 2 C s + 5 0.416969 1 C s 36 -0.416969 2 C s + 129 0.242397 4 Br px 178 -0.242397 5 Br py + 274 -0.242397 7 Br py 321 0.242397 8 Br px + 3 0.193364 1 C s 34 -0.193364 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.570942D-02 Symmetry=eu + MO Center= 2.7D-14, 9.5D-14, -9.1D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.261568 5 Br py 274 0.261568 7 Br py + 129 0.244033 4 Br px 321 0.244033 8 Br px + 164 0.235461 5 Br s 260 -0.235461 7 Br s + 13 0.215256 1 C py 44 0.215256 2 C py + 116 -0.216065 4 Br s 308 0.216065 8 Br s + + Vector 115 Occ=0.000000D+00 E=-5.570942D-02 Symmetry=eu + MO Center= 4.9D-14, -9.6D-14, -5.0D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.260689 3 Br s 212 -0.260689 6 Br s + 12 0.215256 1 C px 43 0.215256 2 C px + 82 -0.208351 3 Br py 226 -0.208351 6 Br py + 81 0.198454 3 Br px 225 0.198454 6 Br px + 6 0.189244 1 C px 37 0.189244 2 C px + + Vector 116 Occ=0.000000D+00 E= 1.012934D-02 Symmetry=eg + MO Center= 6.9D-14, 8.6D-14, 7.4D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.657019 1 C py 44 -0.657019 2 C py + 164 0.455433 5 Br s 260 0.455433 7 Br s + 12 0.376937 1 C px 43 -0.376937 2 C px + 178 0.378211 5 Br py 274 -0.378211 7 Br py + 116 -0.332244 4 Br s 308 -0.332244 8 Br s + + Vector 117 Occ=0.000000D+00 E= 1.012934D-02 Symmetry=eg + MO Center= 1.5D-14, 1.2D-14, 6.5D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.657019 1 C px 43 -0.657019 2 C px + 68 0.454766 3 Br s 212 0.454766 6 Br s + 13 -0.376937 1 C py 44 0.376937 2 C py + 116 -0.334068 4 Br s 308 -0.334068 8 Br s + 82 -0.301903 3 Br py 226 0.301903 6 Br py + + Vector 118 Occ=0.000000D+00 E= 8.158780D-02 Symmetry=a2u + MO Center= -7.0D-14, 1.7D-14, -1.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.572213 1 C s 36 -5.572213 2 C s + 14 -3.067472 1 C pz 45 -3.067472 2 C pz + 83 0.333128 3 Br pz 131 0.333128 4 Br pz + 179 0.333128 5 Br pz 227 0.333128 6 Br pz + 275 0.333128 7 Br pz 323 0.333128 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.714766D-02 Symmetry=a1g + MO Center= -5.8D-13, -3.5D-13, -1.2D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.031876 1 C s 36 3.031876 2 C s + 14 1.046004 1 C pz 45 -1.046004 2 C pz + 68 -0.916896 3 Br s 116 -0.916896 4 Br s + 164 -0.916896 5 Br s 212 -0.916896 6 Br s + 260 -0.916896 7 Br s 308 -0.916896 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511798D-01 Symmetry=eu + MO Center= 4.3D-13, 5.0D-13, -1.3D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.794942 5 Br py 274 0.794942 7 Br py + 129 0.741408 4 Br px 321 0.741408 8 Br px + 164 0.728108 5 Br s 260 -0.728108 7 Br s + 116 -0.686099 4 Br s 308 0.686099 8 Br s + 13 0.582012 1 C py 44 0.582012 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.511798D-01 Symmetry=eu + MO Center= 1.4D-13, -1.4D-13, -7.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.816492 3 Br s 212 -0.816492 6 Br s + 81 0.686768 3 Br px 225 0.686768 6 Br px + 82 -0.668085 3 Br py 226 -0.668085 6 Br py + 12 0.582012 1 C px 43 0.582012 2 C px + 129 0.559768 4 Br px 321 0.559768 8 Br px + + Vector 122 Occ=0.000000D+00 E= 1.513795D-01 Symmetry=a2u + MO Center= -7.2D-13, -2.3D-13, 1.5D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.289936 1 C s 36 -3.289936 2 C s + 68 -0.615054 3 Br s 116 -0.615054 4 Br s + 164 -0.615054 5 Br s 212 0.615054 6 Br s + 260 0.615054 7 Br s 308 0.615054 8 Br s + 83 0.530383 3 Br pz 131 0.530383 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.730460D-01 Symmetry=eg + MO Center= 9.8D-14, -2.4D-13, -3.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.509598 1 C px 43 -1.509598 2 C px + 68 0.925771 3 Br s 212 0.925771 6 Br s + 13 -0.894032 1 C py 44 0.894032 2 C py + 82 -0.671721 3 Br py 226 0.671721 6 Br py + 116 -0.668210 4 Br s 308 -0.668210 8 Br s + + Vector 124 Occ=0.000000D+00 E= 1.730460D-01 Symmetry=eg + MO Center= 8.8D-14, 4.6D-13, -1.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.509598 1 C py 44 -1.509598 2 C py + 164 0.920285 5 Br s 260 0.920285 7 Br s + 12 0.894032 1 C px 43 -0.894032 2 C px + 178 0.868887 5 Br py 274 -0.868887 7 Br py + 116 -0.683197 4 Br s 308 -0.683197 8 Br s + + Vector 125 Occ=0.000000D+00 E= 1.930764D-01 Symmetry=a1g + MO Center= 5.1D-15, 2.0D-15, -5.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.596288 1 C pz 45 -1.596288 2 C pz + 5 -0.918403 1 C s 36 -0.918403 2 C s + 4 0.854965 1 C s 35 0.854965 2 C s + 83 -0.670775 3 Br pz 131 -0.670775 4 Br pz + 179 -0.670775 5 Br pz 227 0.670775 6 Br pz + + Vector 126 Occ=0.000000D+00 E= 1.934162D-01 Symmetry=eg + MO Center= -9.7D-15, 9.8D-15, -1.1D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.745088 1 C px 43 -1.745088 2 C px + 13 -1.120362 1 C py 44 1.120362 2 C py + 68 0.696771 3 Br s 212 0.696771 6 Br s + 177 -0.526335 5 Br px 273 0.526335 7 Br px + 116 -0.479944 4 Br s 308 -0.479944 8 Br s + + Vector 127 Occ=0.000000D+00 E= 1.934162D-01 Symmetry=eg + MO Center= -5.5D-12, -8.5D-12, -4.5D-13, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.745088 1 C py 44 -1.745088 2 C py + 12 1.120362 1 C px 43 -1.120362 2 C px + 164 0.679377 5 Br s 260 0.679377 7 Br s + 116 -0.527467 4 Br s 308 -0.527467 8 Br s + 82 -0.412331 3 Br py 226 0.412331 6 Br py + + Vector 128 Occ=0.000000D+00 E= 1.938640D-01 Symmetry=a2u + MO Center= 5.1D-12, 8.3D-12, -5.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.250665 1 C s 36 -6.250665 2 C s + 14 -2.053452 1 C pz 45 -2.053452 2 C pz + 4 -1.009102 1 C s 35 1.009102 2 C s + 68 -0.370104 3 Br s 116 -0.370104 4 Br s + 164 -0.370104 5 Br s 212 0.370104 6 Br s + + Vector 129 Occ=0.000000D+00 E= 2.116739D-01 Symmetry=eu + MO Center= -2.2D-13, -2.9D-14, -2.9D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.709821 1 C px 43 0.709821 2 C px + 13 -0.637706 1 C py 44 -0.637706 2 C py + 68 0.464436 3 Br s 212 -0.464436 6 Br s + 177 -0.314322 5 Br px 273 -0.314322 7 Br px + 130 0.288634 4 Br py 322 0.288634 8 Br py + + Vector 130 Occ=0.000000D+00 E= 2.116739D-01 Symmetry=eu + MO Center= -1.4D-13, -1.1D-13, -2.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.709821 1 C py 44 0.709821 2 C py + 12 0.637706 1 C px 43 0.637706 2 C px + 164 0.414641 5 Br s 260 -0.414641 7 Br s + 116 -0.389786 4 Br s 308 0.389786 8 Br s + 82 -0.287328 3 Br py 226 -0.287328 6 Br py + + Vector 131 Occ=0.000000D+00 E= 2.262341D-01 Symmetry=a1g + MO Center= -2.5D-13, -3.6D-15, 4.2D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.248331 4 Br px 178 -0.248331 5 Br py + 274 0.248331 7 Br py 321 -0.248331 8 Br px + 83 -0.245254 3 Br pz 131 -0.245254 4 Br pz + 179 -0.245254 5 Br pz 227 0.245254 6 Br pz + 275 0.245254 7 Br pz 323 0.245254 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384775D-01 Symmetry=eg + MO Center= -2.9D-13, -9.0D-15, -5.5D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.419307 1 C px 43 -0.419307 2 C px + 174 -0.361287 5 Br px 270 0.361287 7 Br px + 131 0.349752 4 Br pz 323 -0.349752 8 Br pz + 177 0.325375 5 Br px 273 -0.325375 7 Br px + 128 -0.269326 4 Br pz 320 0.269326 8 Br pz + + Vector 133 Occ=0.000000D+00 E= 2.384775D-01 Symmetry=eg + MO Center= 3.6D-13, -6.9D-14, -1.1D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.419307 1 C py 44 -0.419307 2 C py + 127 -0.400103 4 Br py 319 0.400103 8 Br py + 130 0.343056 4 Br py 322 -0.343056 8 Br py + 179 -0.317841 5 Br pz 275 0.317841 7 Br pz + 83 0.287948 3 Br pz 227 -0.287948 6 Br pz + + Vector 134 Occ=0.000000D+00 E= 2.406844D-01 Symmetry=eu + MO Center= -7.8D-13, 6.5D-14, 5.8D-14, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.482267 1 C px 43 0.482267 2 C px + 13 -0.436003 1 C py 44 -0.436003 2 C py + 177 -0.411050 5 Br px 273 -0.411050 7 Br px + 68 0.399338 3 Br s 212 -0.399338 6 Br s + 130 0.392343 4 Br py 322 0.392343 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.406844D-01 Symmetry=eu + MO Center= -3.7D-13, -1.2D-14, 4.5D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.482267 1 C py 44 0.482267 2 C py + 12 0.436003 1 C px 43 0.436003 2 C px + 164 0.355897 5 Br s 260 -0.355897 7 Br s + 116 -0.335778 4 Br s 308 0.335778 8 Br s + 81 -0.328135 3 Br px 103 0.327322 3 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.516908D-01 Symmetry=eu + MO Center= 8.9D-14, 1.0D-14, 2.9D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.890917 3 Br pz 227 0.890917 6 Br pz + 12 -0.704272 1 C px 43 -0.704272 2 C px + 13 0.636852 1 C py 44 0.636852 2 C py + 68 -0.630080 3 Br s 212 0.630080 6 Br s + 80 -0.498986 3 Br pz 224 -0.498986 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.516908D-01 Symmetry=eu + MO Center= -1.5D-13, -5.8D-13, 2.9D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.793950 5 Br pz 275 0.793950 7 Br pz + 131 -0.749163 4 Br pz 323 -0.749163 8 Br pz + 13 -0.704272 1 C py 44 -0.704272 2 C py + 12 -0.636852 1 C px 43 -0.636852 2 C px + 164 -0.561502 5 Br s 260 0.561502 7 Br s + + Vector 138 Occ=0.000000D+00 E= 2.619374D-01 Symmetry=a1u + MO Center= 1.5D-13, -1.0D-14, -1.3D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.555922 4 Br py 177 0.555922 5 Br px + 273 0.555922 7 Br px 322 0.555922 8 Br py + 81 -0.406963 3 Br px 82 -0.406963 3 Br py + 225 -0.406963 6 Br px 226 -0.406963 6 Br py + 127 -0.396821 4 Br py 174 -0.396821 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.696063D-01 Symmetry=eu + MO Center= 1.1D-13, -1.4D-13, 1.1D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.715984 1 C px 43 0.715984 2 C px + 177 -0.717990 5 Br px 273 -0.717990 7 Br px + 68 0.712549 3 Br s 212 -0.712549 6 Br s + 130 0.694797 4 Br py 322 0.694797 8 Br py + 13 -0.647533 1 C py 44 -0.647533 2 C py + + Vector 140 Occ=0.000000D+00 E= 2.696063D-01 Symmetry=eu + MO Center= -1.1D-14, 8.1D-14, 5.2D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.715984 1 C py 44 0.715984 2 C py + 12 0.647533 1 C px 43 0.647533 2 C px + 164 0.634971 5 Br s 260 -0.634971 7 Br s + 116 -0.599200 4 Br s 178 0.598272 5 Br py + 274 0.598272 7 Br py 308 0.599200 8 Br s + + Vector 141 Occ=0.000000D+00 E= 2.708328D-01 Symmetry=eg + MO Center= -1.4D-12, 4.1D-13, -2.7D-14, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.310993 1 C px 43 -1.310993 2 C px + 68 0.718946 3 Br s 212 0.718946 6 Br s + 116 -0.622046 4 Br s 308 -0.622046 8 Br s + 13 -0.533245 1 C py 44 0.533245 2 C py + 82 -0.504588 3 Br py 226 0.504588 6 Br py + + Vector 142 Occ=0.000000D+00 E= 2.708328D-01 Symmetry=eg + MO Center= -1.2D-12, 6.5D-13, 1.3D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.310993 1 C py 44 -1.310993 2 C py + 164 0.774222 5 Br s 260 0.774222 7 Br s + 178 0.582010 5 Br py 274 -0.582010 7 Br py + 12 0.533245 1 C px 43 -0.533245 2 C px + 116 -0.471030 4 Br s 308 -0.471030 8 Br s + + Vector 143 Occ=0.000000D+00 E= 2.762325D-01 Symmetry=a2u + MO Center= 2.2D-12, -1.4D-13, -6.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.931567 1 C s 36 -1.931567 2 C s + 14 1.179659 1 C pz 45 1.179659 2 C pz + 129 0.813013 4 Br px 178 -0.813013 5 Br py + 274 -0.813013 7 Br py 321 0.813013 8 Br px + 4 -0.726433 1 C s 35 0.726433 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.908753D-01 Symmetry=a1u + MO Center= 8.3D-13, 5.5D-14, -2.3D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.351346 4 Br d -1 198 -0.351346 5 Br d 1 + 294 0.351346 7 Br d 1 340 -0.351346 8 Br d -1 + 100 -0.257203 3 Br d -1 102 0.257203 3 Br d 1 + 244 0.257203 6 Br d -1 246 -0.257203 6 Br d 1 + 130 0.254387 4 Br py 177 0.254387 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.964151D-01 Symmetry=eg + MO Center= 8.6D-14, -1.9D-13, 2.4D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.751533 4 Br pz 323 -0.751533 8 Br pz + 129 -0.528336 4 Br px 321 0.528336 8 Br px + 81 -0.519047 3 Br px 225 0.519047 6 Br px + 177 -0.515836 5 Br px 273 0.515836 7 Br px + 128 -0.439856 4 Br pz 320 0.439856 8 Br pz + + Vector 146 Occ=0.000000D+00 E= 2.964151D-01 Symmetry=eg + MO Center= 2.8D-13, -1.5D-14, 2.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.655300 3 Br pz 227 -0.655300 6 Br pz + 179 -0.646393 5 Br pz 275 0.646393 7 Br pz + 178 -0.526310 5 Br py 274 0.526310 7 Br py + 82 -0.523099 3 Br py 226 0.523099 6 Br py + 130 -0.513810 4 Br py 322 0.513810 8 Br py + + Vector 147 Occ=0.000000D+00 E= 3.006510D-01 Symmetry=a2g + MO Center= 2.2D-13, 5.9D-14, 2.2D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.757554 4 Br py 177 0.757554 5 Br px + 273 -0.757554 7 Br px 322 -0.757554 8 Br py + 81 -0.554568 3 Br px 82 -0.554568 3 Br py + 225 0.554568 6 Br px 226 0.554568 6 Br py + 127 -0.443423 4 Br py 174 -0.443423 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.294803D-01 Symmetry=a1g + MO Center= -7.4D-13, -2.2D-13, -4.2D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.418798 1 C pz 45 -0.418798 2 C pz + 129 0.387819 4 Br px 178 -0.387819 5 Br py + 274 0.387819 7 Br py 321 -0.387819 8 Br px + 126 -0.358712 4 Br px 175 0.358712 5 Br py + 271 -0.358712 7 Br py 318 0.358712 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.359071D-01 Symmetry=a1g + MO Center= -1.7D-13, -5.8D-14, 4.8D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.659235 1 C pz 45 -0.659235 2 C pz + 83 -0.437556 3 Br pz 131 -0.437556 4 Br pz + 179 -0.437556 5 Br pz 227 0.437556 6 Br pz + 275 0.437556 7 Br pz 323 0.437556 8 Br pz + 101 0.321533 3 Br d 0 149 0.321533 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.461227D-01 Symmetry=a2u + MO Center= -5.6D-13, 6.5D-13, 2.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.250999 1 C pz 45 -3.250999 2 C pz + 5 3.032226 1 C s 36 -3.032226 2 C s + 4 0.572344 1 C s 35 -0.572344 2 C s + 83 0.506823 3 Br pz 131 0.506823 4 Br pz + 179 0.506823 5 Br pz 227 0.506823 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.674543D-01 Symmetry=eu + MO Center= -3.8D-12, -3.8D-12, -9.2D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.316733 4 Br d 2 343 -0.316733 8 Br d 2 + 149 0.309472 4 Br d 0 341 -0.309472 8 Br d 0 + 99 0.304240 3 Br d -2 243 -0.304240 6 Br d -2 + 150 0.272216 4 Br d 1 342 -0.272216 8 Br d 1 + 101 -0.256429 3 Br d 0 245 0.256429 6 Br d 0 + + Vector 152 Occ=0.000000D+00 E= 3.674543D-01 Symmetry=eu + MO Center= -1.1D-12, 1.6D-12, -6.0D-13, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 -0.335143 5 Br d 2 295 0.335143 7 Br d 2 + 197 0.326723 5 Br d 0 293 -0.326723 7 Br d 0 + 196 0.290179 5 Br d -1 292 -0.290179 7 Br d -1 + 99 0.248322 3 Br d -2 243 -0.248322 6 Br d -2 + 101 -0.209298 3 Br d 0 245 0.209298 6 Br d 0 + + Vector 153 Occ=0.000000D+00 E= 3.752430D-01 Symmetry=eg + MO Center= 5.8D-12, -1.0D-13, 8.2D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.938211 1 C px 43 -0.938211 2 C px + 13 0.705662 1 C py 44 -0.705662 2 C py + 116 -0.413701 4 Br s 308 -0.413701 8 Br s + 150 -0.356362 4 Br d 1 342 -0.356362 8 Br d 1 + 164 0.351226 5 Br s 260 0.351226 7 Br s + + Vector 154 Occ=0.000000D+00 E= 3.752430D-01 Symmetry=eg + MO Center= 7.6D-13, 1.9D-12, 1.6D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.938211 1 C py 44 -0.938211 2 C py + 12 -0.705662 1 C px 43 0.705662 2 C px + 68 -0.441630 3 Br s 212 -0.441630 6 Br s + 130 -0.370971 4 Br py 322 0.370971 8 Br py + 83 -0.344402 3 Br pz 227 0.344402 6 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.425900D-01 Symmetry=a2g + MO Center= -5.6D-13, -2.8D-13, 4.2D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.379849 4 Br d -1 198 -0.379849 5 Br d 1 + 294 -0.379849 7 Br d 1 340 0.379849 8 Br d -1 + 100 -0.278069 3 Br d -1 102 0.278069 3 Br d 1 + 244 -0.278069 6 Br d -1 246 0.278069 6 Br d 1 + 103 -0.222236 3 Br d 2 247 -0.222236 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.776170D-01 Symmetry=eg + MO Center= -4.2D-12, -1.8D-12, -8.7D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.573658 1 C px 43 -0.573658 2 C px + 9 0.560915 1 C px 40 -0.560915 2 C px + 150 0.386476 4 Br d 1 151 -0.385907 4 Br d 2 + 342 0.386476 8 Br d 1 343 -0.385907 8 Br d 2 + 99 -0.354147 3 Br d -2 243 -0.354147 6 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.776170D-01 Symmetry=eg + MO Center= 4.4D-14, -1.0D-13, -1.1D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.573658 1 C py 44 -0.573658 2 C py + 10 0.560915 1 C py 41 -0.560915 2 C py + 196 -0.384121 5 Br d -1 292 -0.384121 7 Br d -1 + 199 -0.379592 5 Br d 2 295 -0.379592 7 Br d 2 + 99 0.362609 3 Br d -2 243 0.362609 6 Br d -2 + + Vector 158 Occ=0.000000D+00 E= 4.926834D-01 Symmetry=eu + MO Center= 1.6D-13, 3.4D-12, 7.0D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.703976 1 C px 43 0.703976 2 C px + 68 0.531623 3 Br s 212 -0.531623 6 Br s + 116 -0.466595 4 Br s 150 0.466788 4 Br d 1 + 308 0.466595 8 Br s 342 -0.466788 8 Br d 1 + 9 0.442260 1 C px 40 0.442260 2 C px + + Vector 159 Occ=0.000000D+00 E= 4.926834D-01 Symmetry=eu + MO Center= 1.1D-12, -1.8D-12, 2.4D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.703976 1 C py 44 0.703976 2 C py + 196 -0.586607 5 Br d -1 292 0.586607 7 Br d -1 + 164 0.576322 5 Br s 260 -0.576322 7 Br s + 179 -0.451168 5 Br pz 275 -0.451168 7 Br pz + 10 0.442260 1 C py 41 0.442260 2 C py + + Vector 160 Occ=0.000000D+00 E= 5.169333D-01 Symmetry=eu + MO Center= 2.6D-13, 3.4D-13, 2.8D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.533845 3 Br pz 227 0.533845 6 Br pz + 130 0.493580 4 Br py 148 -0.493135 4 Br d -1 + 322 0.493580 8 Br py 340 0.493135 8 Br d -1 + 177 -0.435608 5 Br px 273 -0.435608 7 Br px + 80 -0.405038 3 Br pz 224 -0.405038 6 Br pz + + Vector 161 Occ=0.000000D+00 E= 5.169333D-01 Symmetry=eu + MO Center= -2.0D-13, -3.7D-13, 7.0D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.508143 4 Br pz 323 0.508143 8 Br pz + 179 -0.416504 5 Br pz 275 -0.416504 7 Br pz + 82 0.396708 3 Br py 226 0.396708 6 Br py + 102 0.386620 3 Br d 1 128 -0.385537 4 Br pz + 246 -0.386620 6 Br d 1 320 -0.385537 8 Br pz + + Vector 162 Occ=0.000000D+00 E= 5.356193D-01 Symmetry=a1g + MO Center= 1.2D-12, 2.3D-13, -4.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.151628 1 C s 35 2.151628 2 C s + 5 -1.171511 1 C s 36 -1.171511 2 C s + 99 0.417272 3 Br d -2 243 0.417272 6 Br d -2 + 151 -0.361368 4 Br d 2 199 0.361368 5 Br d 2 + 295 0.361368 7 Br d 2 343 -0.361368 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.373615D-01 Symmetry=a2u + MO Center= 6.2D-13, 1.5D-13, 4.0D-11, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.469205 1 C s 35 -1.469205 2 C s + 5 -0.693892 1 C s 36 0.693892 2 C s + 99 0.461369 3 Br d -2 243 -0.461369 6 Br d -2 + 151 -0.399558 4 Br d 2 199 0.399558 5 Br d 2 + 295 -0.399558 7 Br d 2 343 0.399558 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.622279D-01 Symmetry=a1u + MO Center= -1.1D-12, -1.3D-12, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612494 4 Br py 177 0.612494 5 Br px + 273 0.612494 7 Br px 322 0.612494 8 Br py + 103 -0.499921 3 Br d 2 247 0.499921 6 Br d 2 + 81 -0.448377 3 Br px 82 -0.448377 3 Br py + 225 -0.448377 6 Br px 226 -0.448377 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.820837D-01 Symmetry=eg + MO Center= 3.9D-14, 5.9D-13, -1.6D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.950133 4 Br pz 323 -0.950133 8 Br pz + 83 -0.695314 3 Br pz 227 0.695314 6 Br pz + 177 -0.652564 5 Br px 273 0.652564 7 Br px + 81 -0.614407 3 Br px 225 0.614407 6 Br px + 129 -0.576215 4 Br px 321 0.576215 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.820837D-01 Symmetry=eg + MO Center= 1.1D-12, 2.9D-13, -2.2D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.949999 5 Br pz 275 -0.949999 7 Br pz + 83 -0.695679 3 Br pz 227 0.695679 6 Br pz + 130 0.652576 4 Br py 322 -0.652576 8 Br py + 82 0.614384 3 Br py 226 -0.614384 6 Br py + 178 0.576227 5 Br py 274 -0.576227 7 Br py + + Vector 167 Occ=0.000000D+00 E= 6.002127D-01 Symmetry=a2g + MO Center= -3.3D-14, -9.7D-14, 1.7D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909222 4 Br py 177 0.909222 5 Br px + 273 -0.909222 7 Br px 322 -0.909222 8 Br py + 81 -0.665596 3 Br px 82 -0.665596 3 Br py + 225 0.665596 6 Br px 226 0.665596 6 Br py + 103 -0.486667 3 Br d 2 247 -0.486667 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.652253D-01 Symmetry=a2u + MO Center= 4.9D-13, 1.2D-13, -3.0D-14, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.997009 1 C s 36 -18.997009 2 C s + 14 -11.231456 1 C pz 45 -11.231456 2 C pz + 83 0.893975 3 Br pz 131 0.893975 4 Br pz + 179 0.893975 5 Br pz 227 0.893975 6 Br pz + 275 0.893975 7 Br pz 323 0.893975 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.102274D-01 Symmetry=eu + MO Center= 3.4D-13, 2.7D-13, 4.3D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.858471 1 C px 43 1.858471 2 C px + 13 -1.679237 1 C py 44 -1.679237 2 C py + 68 0.879472 3 Br s 212 -0.879472 6 Br s + 101 0.635853 3 Br d 0 245 -0.635853 6 Br d 0 + 9 -0.628529 1 C px 40 -0.628529 2 C px + + Vector 170 Occ=0.000000D+00 E= 7.102274D-01 Symmetry=eu + MO Center= -8.1D-13, -2.3D-12, -1.6D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.858471 1 C py 44 1.858471 2 C py + 12 1.679237 1 C px 43 1.679237 2 C px + 164 0.783924 5 Br s 260 -0.783924 7 Br s + 116 -0.739367 4 Br s 308 0.739367 8 Br s + 10 -0.628529 1 C py 41 -0.628529 2 C py + + Vector 171 Occ=0.000000D+00 E= 7.212747D-01 Symmetry=a2u + MO Center= 4.0D-13, 2.1D-13, 9.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.362864 1 C s 36 -16.362864 2 C s + 4 -3.901392 1 C s 35 3.901392 2 C s + 14 -3.752879 1 C pz 45 -3.752879 2 C pz + 68 -1.330475 3 Br s 116 -1.330475 4 Br s + 164 -1.330475 5 Br s 212 1.330475 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.244357D-01 Symmetry=eg + MO Center= 3.4D-13, 2.6D-13, -6.7D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.001216 1 C px 43 -8.001216 2 C px + 116 -2.674320 4 Br s 308 -2.674320 8 Br s + 68 2.262695 3 Br s 212 2.262695 6 Br s + 13 -0.951638 1 C py 44 0.951638 2 C py + 177 -0.900967 5 Br px 273 0.900967 7 Br px + + Vector 173 Occ=0.000000D+00 E= 7.244357D-01 Symmetry=eg + MO Center= 4.1D-13, 1.0D-12, 2.7D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 8.001216 1 C py 44 -8.001216 2 C py + 164 2.850387 5 Br s 260 2.850387 7 Br s + 68 -1.781671 3 Br s 212 -1.781671 6 Br s + 116 -1.068715 4 Br s 308 -1.068715 8 Br s + 12 0.951638 1 C px 43 -0.951638 2 C px + + Vector 174 Occ=0.000000D+00 E= 7.378070D-01 Symmetry=a1g + MO Center= 1.2D-12, 1.1D-12, -4.0D-14, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.227409 1 C pz 45 -5.227409 2 C pz + 4 1.934872 1 C s 35 1.934872 2 C s + 83 -0.895651 3 Br pz 131 -0.895651 4 Br pz + 179 -0.895651 5 Br pz 227 0.895651 6 Br pz + 275 0.895651 7 Br pz 323 0.895651 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.098499D-01 Symmetry=eg + MO Center= -2.7D-13, -5.9D-14, -9.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.817894 1 C py 44 -3.817894 2 C py + 164 1.516758 5 Br s 260 1.516758 7 Br s + 68 -1.026493 3 Br s 212 -1.026493 6 Br s + 147 0.598185 4 Br d -2 339 0.598185 8 Br d -2 + 163 -0.589432 5 Br s 259 -0.589432 7 Br s + + Vector 176 Occ=0.000000D+00 E= 8.098499D-01 Symmetry=eg + MO Center= 1.6D-13, 1.5D-13, -2.3D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.817894 1 C px 43 -3.817894 2 C px + 116 -1.468346 4 Br s 308 -1.468346 8 Br s + 68 1.158755 3 Br s 212 1.158755 6 Br s + 195 -0.599237 5 Br d -2 291 -0.599237 7 Br d -2 + 115 0.570618 4 Br s 307 0.570618 8 Br s + + Vector 177 Occ=0.000000D+00 E= 8.373345D-01 Symmetry=eu + MO Center= 4.5D-13, 4.7D-14, 6.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847609 1 C px 43 0.847609 2 C px + 13 -0.769773 1 C py 44 -0.769773 2 C py + 23 -0.507309 1 C d 1 54 0.507309 2 C d 1 + 21 -0.460723 1 C d -1 52 0.460723 2 C d -1 + 67 0.429690 3 Br s 211 -0.429690 6 Br s + + Vector 178 Occ=0.000000D+00 E= 8.373345D-01 Symmetry=eu + MO Center= 6.0D-14, 4.1D-13, 2.4D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847609 1 C py 44 0.847609 2 C py + 12 0.769773 1 C px 43 0.769773 2 C px + 21 0.507309 1 C d -1 52 -0.507309 2 C d -1 + 103 -0.468596 3 Br d 2 247 0.468596 6 Br d 2 + 23 -0.460723 1 C d 1 54 0.460723 2 C d 1 + + Vector 179 Occ=0.000000D+00 E= 8.632232D-01 Symmetry=a1g + MO Center= 4.4D-15, 9.7D-16, -6.8D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.395083 1 C pz 45 -1.395083 2 C pz + 4 1.377639 1 C s 35 1.377639 2 C s + 22 -0.950628 1 C d 0 53 -0.950628 2 C d 0 + 68 -0.683029 3 Br s 116 -0.683029 4 Br s + 164 -0.683029 5 Br s 212 -0.683029 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.125005D-01 Symmetry=eu + MO Center= 2.1D-13, 2.9D-14, 1.1D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.943376 1 C d 2 55 -0.943376 2 C d 2 + 175 0.543059 5 Br py 271 0.543059 7 Br py + 126 0.508416 4 Br px 318 0.508416 8 Br px + 163 0.400163 5 Br s 259 -0.400163 7 Br s + 115 -0.377521 4 Br s 307 0.377521 8 Br s + + Vector 181 Occ=0.000000D+00 E= 9.125005D-01 Symmetry=eu + MO Center= -3.9D-13, 1.3D-13, 2.7D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.943376 1 C d -2 51 -0.943376 2 C d -2 + 78 0.463799 3 Br px 222 0.463799 6 Br px + 79 -0.454264 3 Br py 223 -0.454264 6 Br py + 67 0.448996 3 Br s 211 -0.448996 6 Br s + 126 0.370005 4 Br px 318 0.370005 8 Br px + + Vector 182 Occ=0.000000D+00 E= 9.294504D-01 Symmetry=eg + MO Center= 9.6D-14, -4.0D-13, 8.7D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.269545 3 Br s 212 2.269545 6 Br s + 67 -1.528951 3 Br s 211 -1.528951 6 Br s + 13 -1.471496 1 C py 44 1.471496 2 C py + 164 -1.385899 5 Br s 260 -1.385899 7 Br s + 12 1.138076 1 C px 43 -1.138076 2 C px + + Vector 183 Occ=0.000000D+00 E= 9.294504D-01 Symmetry=eg + MO Center= -7.8D-13, -2.9D-13, -1.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.110472 4 Br s 308 2.110472 8 Br s + 164 -1.820496 5 Br s 260 -1.820496 7 Br s + 12 -1.471496 1 C px 43 1.471496 2 C px + 115 -1.421786 4 Br s 307 -1.421786 8 Br s + 163 1.226435 5 Br s 259 1.226435 7 Br s + + Vector 184 Occ=0.000000D+00 E= 9.727636D-01 Symmetry=a2u + MO Center= -6.0D-14, -4.4D-14, 6.8D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.934241 1 C s 36 -3.934241 2 C s + 4 3.315234 1 C s 35 -3.315234 2 C s + 11 -2.920255 1 C pz 42 -2.920255 2 C pz + 14 -2.532922 1 C pz 45 -2.532922 2 C pz + 22 2.206624 1 C d 0 53 -2.206624 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.003108D+00 Symmetry=a2u + MO Center= 6.7D-13, 3.3D-13, -2.9D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.976531 1 C s 36 -8.976531 2 C s + 68 -3.125209 3 Br s 116 -3.125209 4 Br s + 164 -3.125209 5 Br s 212 3.125209 6 Br s + 260 3.125209 7 Br s 308 3.125209 8 Br s + 67 1.617371 3 Br s 115 1.617371 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.047338D+00 Symmetry=a1g + MO Center= 5.2D-14, -1.3D-14, 3.1D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.593999 1 C s 36 4.593999 2 C s + 68 -2.497332 3 Br s 116 -2.497332 4 Br s + 164 -2.497332 5 Br s 212 -2.497332 6 Br s + 260 -2.497332 7 Br s 308 -2.497332 8 Br s + 67 1.470412 3 Br s 115 1.470412 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063605D+00 Symmetry=eu + MO Center= -1.7D-12, -2.3D-12, -1.3D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.598161 3 Br s 212 -4.598161 6 Br s + 12 2.742788 1 C px 43 2.742788 2 C px + 116 -2.559223 4 Br s 308 2.559223 8 Br s + 13 -2.406404 1 C py 44 -2.406404 2 C py + 67 -2.247963 3 Br s 211 2.247963 6 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063605D+00 Symmetry=eu + MO Center= 3.0D-14, -1.2D-13, 1.6D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.132317 5 Br s 260 4.132317 7 Br s + 116 3.831931 4 Br s 308 -3.831931 8 Br s + 13 -2.742788 1 C py 44 -2.742788 2 C py + 12 -2.406404 1 C px 43 -2.406404 2 C px + 163 2.020220 5 Br s 259 -2.020220 7 Br s + + Vector 189 Occ=0.000000D+00 E= 1.084437D+00 Symmetry=eg + MO Center= -8.1D-13, 1.1D-12, 1.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.953405 3 Br s 212 2.953405 6 Br s + 12 2.497778 1 C px 43 -2.497778 2 C px + 13 -1.920533 1 C py 44 1.920533 2 C py + 116 -1.810865 4 Br s 308 -1.810865 8 Br s + 67 -1.342024 3 Br s 211 -1.342024 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.084437D+00 Symmetry=eg + MO Center= 2.1D-12, 1.4D-12, -3.0D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.750652 5 Br s 260 2.750652 7 Br s + 13 2.497778 1 C py 44 -2.497778 2 C py + 116 -2.364795 4 Br s 308 -2.364795 8 Br s + 12 1.920533 1 C px 43 -1.920533 2 C px + 163 -1.249894 5 Br s 259 -1.249894 7 Br s + + Vector 191 Occ=0.000000D+00 E= 1.248941D+00 Symmetry=a1g + MO Center= 1.6D-13, -9.3D-14, -9.1D-15, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.006401 1 C s 36 1.006401 2 C s + 68 -0.769521 3 Br s 116 -0.769521 4 Br s + 164 -0.769521 5 Br s 212 -0.769521 6 Br s + 260 -0.769521 7 Br s 308 -0.769521 8 Br s + 4 0.718147 1 C s 35 0.718147 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.270640D+00 Symmetry=eg + MO Center= -2.2D-12, -5.6D-13, -1.9D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.748037 1 C px 40 -0.748037 2 C px + 116 -0.564465 4 Br s 308 -0.564465 8 Br s + 95 -0.509274 3 Br d -1 239 -0.509274 6 Br d -1 + 68 0.496857 3 Br s 212 0.496857 6 Br s + 193 0.466517 5 Br d 1 289 0.466517 7 Br d 1 + + Vector 193 Occ=0.000000D+00 E= 1.270640D+00 Symmetry=eg + MO Center= -1.1D-12, -7.3D-13, -4.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.748037 1 C py 41 -0.748037 2 C py + 164 0.612754 5 Br s 260 0.612754 7 Br s + 97 0.505659 3 Br d 1 241 0.505659 6 Br d 1 + 191 0.490128 5 Br d -1 287 0.490128 7 Br d -1 + 196 -0.453795 5 Br d -1 292 -0.453795 7 Br d -1 + + Vector 194 Occ=0.000000D+00 E= 1.282099D+00 Symmetry=a1u + MO Center= -7.1D-13, 2.9D-13, -9.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.418165 3 Br d 2 242 -0.418165 6 Br d 2 + 143 0.381281 4 Br d -1 193 -0.381281 5 Br d 1 + 289 0.381281 7 Br d 1 335 -0.381281 8 Br d -1 + 142 0.362142 4 Br d -2 190 -0.362142 5 Br d -2 + 286 0.362142 7 Br d -2 334 -0.362142 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.282136D+00 Symmetry=a2u + MO Center= -4.6D-13, -1.2D-13, -5.7D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.589982 1 C s 35 -2.589982 2 C s + 5 -1.353500 1 C s 36 1.353500 2 C s + 11 -1.275819 1 C pz 42 -1.275819 2 C pz + 14 0.727061 1 C pz 45 0.727061 2 C pz + 22 0.632108 1 C d 0 53 -0.632108 2 C d 0 + + Vector 196 Occ=0.000000D+00 E= 1.300646D+00 Symmetry=eu + MO Center= -6.3D-13, -2.2D-13, -4.4D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.815642 5 Br s 260 -0.815642 7 Br s + 116 -0.769533 4 Br s 308 0.769533 8 Br s + 13 0.743618 1 C py 44 0.743618 2 C py + 12 0.672283 1 C px 43 0.672283 2 C px + 191 0.482385 5 Br d -1 287 -0.482385 7 Br d -1 + + Vector 197 Occ=0.000000D+00 E= 1.300646D+00 Symmetry=eu + MO Center= -2.9D-13, -4.6D-14, -4.9D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.915201 3 Br s 212 -0.915201 6 Br s + 12 0.743618 1 C px 43 0.743618 2 C px + 13 -0.672283 1 C py 44 -0.672283 2 C py + 116 -0.497532 4 Br s 308 0.497532 8 Br s + 96 -0.492700 3 Br d 0 240 0.492700 6 Br d 0 + + Vector 198 Occ=0.000000D+00 E= 1.302246D+00 Symmetry=eu + MO Center= -4.0D-12, -6.8D-13, -3.9D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.684832 5 Br s 260 0.684832 7 Br s + 116 0.645904 4 Br s 308 -0.645904 8 Br s + 10 -0.556439 1 C py 41 -0.556439 2 C py + 9 -0.502772 1 C px 40 -0.502772 2 C px + 98 -0.452765 3 Br d 2 242 0.452765 6 Br d 2 + + Vector 199 Occ=0.000000D+00 E= 1.302246D+00 Symmetry=eu + MO Center= -2.6D-12, -1.9D-12, -7.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.768301 3 Br s 212 -0.768301 6 Br s + 9 0.556439 1 C px 40 0.556439 2 C px + 10 -0.502772 1 C py 41 -0.502772 2 C py + 190 0.437993 5 Br d -2 286 -0.437993 7 Br d -2 + 142 0.435151 4 Br d -2 334 -0.435151 8 Br d -2 + + Vector 200 Occ=0.000000D+00 E= 1.302548D+00 Symmetry=eg + MO Center= 4.4D-12, 1.3D-12, 1.2D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.912541 1 C px 43 -0.912541 2 C px + 116 -0.668848 4 Br s 308 -0.668848 8 Br s + 68 0.494914 3 Br s 212 0.494914 6 Br s + 146 -0.482661 4 Br d 2 338 -0.482661 8 Br d 2 + 193 0.430822 5 Br d 1 289 0.430822 7 Br d 1 + + Vector 201 Occ=0.000000D+00 E= 1.302548D+00 Symmetry=eg + MO Center= 2.3D-12, 1.0D-12, -3.4D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.912541 1 C py 44 -0.912541 2 C py + 164 0.671899 5 Br s 260 0.671899 7 Br s + 68 -0.486581 3 Br s 194 -0.484380 5 Br d 2 + 212 -0.486581 6 Br s 290 -0.484380 7 Br d 2 + 143 -0.428212 4 Br d -1 335 -0.428212 8 Br d -1 + + Vector 202 Occ=0.000000D+00 E= 1.324445D+00 Symmetry=a2g + MO Center= 7.7D-13, 2.5D-13, 5.5D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.545393 3 Br d 2 242 0.545393 6 Br d 2 + 103 -0.513137 3 Br d 2 247 -0.513137 6 Br d 2 + 142 0.472324 4 Br d -2 190 -0.472324 5 Br d -2 + 286 -0.472324 7 Br d -2 334 0.472324 8 Br d -2 + 147 -0.444390 4 Br d -2 195 0.444390 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.326141D+00 Symmetry=a1g + MO Center= -7.7D-15, 7.7D-14, -2.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.260455 1 C s 35 1.260455 2 C s + 5 -1.253390 1 C s 36 -1.253390 2 C s + 3 -0.655458 1 C s 34 -0.655458 2 C s + 68 0.460316 3 Br s 116 0.460316 4 Br s + 164 0.460316 5 Br s 212 0.460316 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333117D+00 Symmetry=eg + MO Center= -1.1D-12, -7.0D-13, 9.9D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.736324 1 C px 43 -0.736324 2 C px + 68 0.648284 3 Br s 212 0.648284 6 Br s + 116 -0.516212 4 Br s 308 -0.516212 8 Br s + 9 0.480276 1 C px 40 -0.480276 2 C px + 97 -0.421906 3 Br d 1 145 -0.422801 4 Br d 1 + + Vector 205 Occ=0.000000D+00 E= 1.333117D+00 Symmetry=eg + MO Center= -1.7D-12, -2.1D-14, 2.6D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.736324 1 C py 44 -0.736324 2 C py + 164 0.672322 5 Br s 260 0.672322 7 Br s + 10 0.480276 1 C py 41 -0.480276 2 C py + 116 -0.450538 4 Br s 308 -0.450538 8 Br s + 196 -0.445218 5 Br d -1 292 -0.445218 7 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.343432D+00 Symmetry=a1g + MO Center= -1.2D-12, -3.9D-13, -1.2D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.489832 1 C s 36 0.489832 2 C s + 96 -0.474223 3 Br d 0 144 -0.474223 4 Br d 0 + 192 -0.474223 5 Br d 0 240 -0.474223 6 Br d 0 + 288 -0.474223 7 Br d 0 336 -0.474223 8 Br d 0 + 14 0.400846 1 C pz 45 -0.400846 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347669D+00 Symmetry=eg + MO Center= 7.0D-12, -4.9D-12, -1.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.590435 1 C px 43 -0.590435 2 C px + 68 0.513514 3 Br s 212 0.513514 6 Br s + 190 0.452110 5 Br d -2 286 0.452110 7 Br d -2 + 142 0.405329 4 Br d -2 334 0.405329 8 Br d -2 + 96 -0.380839 3 Br d 0 240 -0.380839 6 Br d 0 + + Vector 208 Occ=0.000000D+00 E= 1.347669D+00 Symmetry=eg + MO Center= -6.5D-12, -1.0D-11, -1.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.590435 1 C py 44 -0.590435 2 C py + 164 0.513789 5 Br s 260 0.513789 7 Br s + 98 0.478919 3 Br d 2 242 0.478919 6 Br d 2 + 103 -0.406574 3 Br d 2 247 -0.406574 6 Br d 2 + 192 -0.381043 5 Br d 0 288 -0.381043 7 Br d 0 + + Vector 209 Occ=0.000000D+00 E= 1.348230D+00 Symmetry=a2u + MO Center= 7.3D-14, 1.5D-11, 1.7D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.236013 1 C s 36 -3.236013 2 C s + 4 1.772982 1 C s 35 -1.772982 2 C s + 3 -1.024464 1 C s 34 1.024464 2 C s + 68 -0.979122 3 Br s 116 -0.979122 4 Br s + 164 -0.979122 5 Br s 212 0.979122 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.356942D+00 Symmetry=a1u + MO Center= 2.2D-12, 6.0D-13, -1.5D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.501857 4 Br d -1 193 -0.501857 5 Br d 1 + 289 0.501857 7 Br d 1 335 -0.501857 8 Br d -1 + 98 -0.394471 3 Br d 2 242 0.394471 6 Br d 2 + 95 -0.367385 3 Br d -1 97 0.367385 3 Br d 1 + 239 0.367385 6 Br d -1 241 -0.367385 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369337D+00 Symmetry=eu + MO Center= 1.4D-12, 9.8D-13, 2.0D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.523529 5 Br d 0 288 0.523529 7 Br d 0 + 144 0.493915 4 Br d 0 336 -0.493915 8 Br d 0 + 194 0.394727 5 Br d 2 290 -0.394727 7 Br d 2 + 146 0.385021 4 Br d 2 338 -0.385021 8 Br d 2 + 197 0.379926 5 Br d 0 293 -0.379926 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369337D+00 Symmetry=eu + MO Center= -1.4D-13, -5.6D-13, 1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.587422 3 Br d 0 240 -0.587422 6 Br d 0 + 94 -0.445457 3 Br d -2 238 0.445457 6 Br d -2 + 101 -0.426293 3 Br d 0 245 0.426293 6 Br d 0 + 99 0.334402 3 Br d -2 243 -0.334402 6 Br d -2 + 144 -0.319357 4 Br d 0 336 0.319357 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.375287D+00 Symmetry=a2g + MO Center= -7.5D-12, -2.4D-12, 1.9D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.514120 4 Br d -1 193 -0.514120 5 Br d 1 + 289 -0.514120 7 Br d 1 335 0.514120 8 Br d -1 + 148 -0.400438 4 Br d -1 198 0.400438 5 Br d 1 + 294 0.400438 7 Br d 1 340 -0.400438 8 Br d -1 + 95 -0.376362 3 Br d -1 97 0.376362 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382263D+00 Symmetry=eu + MO Center= 6.1D-12, 5.9D-12, 4.6D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.677062 5 Br d 1 289 -0.677062 7 Br d 1 + 143 0.637520 4 Br d -1 335 -0.637520 8 Br d -1 + 198 -0.517360 5 Br d 1 294 0.517360 7 Br d 1 + 148 -0.486479 4 Br d -1 340 0.486479 8 Br d -1 + 12 0.267723 1 C px 43 0.267723 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382263D+00 Symmetry=eu + MO Center= 3.8D-12, -2.7D-12, 3.6D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.561833 3 Br d -1 239 -0.561833 6 Br d -1 + 97 -0.558774 3 Br d 1 241 0.558774 6 Br d 1 + 100 -0.432327 3 Br d -1 244 0.432327 6 Br d -1 + 102 0.428369 3 Br d 1 246 -0.428369 6 Br d 1 + 143 0.425441 4 Br d -1 335 -0.425441 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421037D+00 Symmetry=eg + MO Center= 1.8D-13, -4.1D-14, 6.7D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.439634 1 C px 43 -1.439634 2 C px + 144 -0.526881 4 Br d 0 336 -0.526881 8 Br d 0 + 149 0.409712 4 Br d 0 341 0.409712 8 Br d 0 + 116 -0.404635 4 Br s 308 -0.404635 8 Br s + 96 0.345744 3 Br d 0 240 0.345744 6 Br d 0 + + Vector 217 Occ=0.000000D+00 E= 1.421037D+00 Symmetry=eg + MO Center= -2.8D-13, -9.7D-14, 2.1D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.439634 1 C py 44 -1.439634 2 C py + 192 0.503810 5 Br d 0 288 0.503810 7 Br d 0 + 96 -0.408774 3 Br d 0 240 -0.408774 6 Br d 0 + 197 -0.391772 5 Br d 0 293 -0.391772 7 Br d 0 + 164 0.386917 5 Br s 260 0.386917 7 Br s + + Vector 218 Occ=0.000000D+00 E= 1.446536D+00 Symmetry=a1u + MO Center= -6.0D-14, -1.6D-14, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.278229 3 Br f 2 253 0.278229 6 Br f 2 + 153 0.240954 4 Br f -2 201 -0.240954 5 Br f -2 + 297 -0.240954 7 Br f -2 345 0.240954 8 Br f -2 + 154 0.218922 4 Br f -1 204 -0.218922 5 Br f 1 + 300 -0.218922 7 Br f 1 346 0.218922 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.457029D+00 Symmetry=eu + MO Center= -5.9D-13, -4.4D-13, -5.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.694993 1 C px 43 0.694993 2 C px + 13 -0.628301 1 C py 44 -0.628301 2 C py + 68 0.581695 3 Br s 212 -0.581695 6 Br s + 146 -0.340122 4 Br d 2 338 0.340122 8 Br d 2 + 94 -0.327990 3 Br d -2 194 0.326458 5 Br d 2 + + Vector 220 Occ=0.000000D+00 E= 1.457029D+00 Symmetry=eu + MO Center= -5.3D-13, 1.1D-13, -5.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.694993 1 C py 44 0.694993 2 C py + 12 0.628301 1 C px 43 0.628301 2 C px + 164 0.518421 5 Br s 260 -0.518421 7 Br s + 116 -0.489105 4 Br s 308 0.489105 8 Br s + 98 0.441710 3 Br d 2 242 -0.441710 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462360D+00 Symmetry=a2u + MO Center= 7.0D-14, 3.4D-14, 1.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.640308 1 C s 36 -3.640308 2 C s + 14 -2.241549 1 C pz 45 -2.241549 2 C pz + 4 1.923408 1 C s 35 -1.923408 2 C s + 11 -1.350318 1 C pz 42 -1.350318 2 C pz + 22 0.649618 1 C d 0 53 -0.649618 2 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.493194D+00 Symmetry=a1g + MO Center= -7.9D-13, -1.4D-13, -2.4D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.047057 1 C pz 45 -2.047057 2 C pz + 4 2.032876 1 C s 35 2.032876 2 C s + 5 -0.976842 1 C s 36 -0.976842 2 C s + 3 -0.820433 1 C s 34 -0.820433 2 C s + 145 0.490793 4 Br d 1 150 -0.489033 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499304D+00 Symmetry=eg + MO Center= -2.4D-12, 6.8D-13, -1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.576054 1 C py 44 -0.576054 2 C py + 12 0.391922 1 C px 43 -0.391922 2 C px + 205 0.320198 5 Br f 2 301 -0.320198 7 Br f 2 + 157 0.284034 4 Br f 2 349 -0.284034 8 Br f 2 + 203 -0.250745 5 Br f 0 299 0.250745 7 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.499304D+00 Symmetry=eg + MO Center= -1.2D-12, -1.8D-12, -8.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.576054 1 C px 43 -0.576054 2 C px + 13 -0.391922 1 C py 44 0.391922 2 C py + 105 0.356998 3 Br f -2 249 -0.356998 6 Br f -2 + 107 -0.260884 3 Br f 0 251 0.260884 6 Br f 0 + 153 0.210434 4 Br f -2 345 -0.210434 8 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.509413D+00 Symmetry=eu + MO Center= 8.3D-13, -8.7D-13, 2.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.546631 1 C py 44 0.546631 2 C py + 12 0.494158 1 C px 43 0.494158 2 C px + 164 0.292907 5 Br s 260 -0.292907 7 Br s + 10 -0.290852 1 C py 41 -0.290852 2 C py + 203 -0.291435 5 Br f 0 299 -0.291435 7 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.509413D+00 Symmetry=eu + MO Center= -4.9D-13, 1.1D-12, 8.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546631 1 C px 43 0.546631 2 C px + 13 -0.494158 1 C py 44 -0.494158 2 C py + 68 0.328653 3 Br s 212 -0.328653 6 Br s + 107 -0.327002 3 Br f 0 251 -0.327002 6 Br f 0 + 9 -0.290852 1 C px 40 -0.290852 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517736D+00 Symmetry=a2g + MO Center= 1.2D-12, 2.2D-13, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.292064 3 Br f 2 253 -0.292064 6 Br f 2 + 153 0.252935 4 Br f -2 201 -0.252935 5 Br f -2 + 297 0.252935 7 Br f -2 345 -0.252935 8 Br f -2 + 154 -0.251628 4 Br f -1 204 0.251628 5 Br f 1 + 300 -0.251628 7 Br f 1 346 0.251628 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.520845D+00 Symmetry=a1g + MO Center= 1.1D-12, 4.3D-13, 1.2D-12, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.157717 1 C s 35 3.157717 2 C s + 3 -1.754191 1 C s 34 -1.754191 2 C s + 5 -1.428431 1 C s 36 -1.428431 2 C s + 11 0.329923 1 C pz 42 -0.329923 2 C pz + 123 0.293526 4 Br px 172 -0.293526 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.526895D+00 Symmetry=a2u + MO Center= 1.8D-13, 8.5D-14, 1.2D-12, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.400992 1 C s 36 -7.400992 2 C s + 14 -6.144837 1 C pz 45 -6.144837 2 C pz + 4 2.355158 1 C s 35 -2.355158 2 C s + 11 -1.251643 1 C pz 42 -1.251643 2 C pz + 22 0.822677 1 C d 0 53 -0.822677 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537865D+00 Symmetry=a1u + MO Center= -1.9D-12, -2.6D-13, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.311961 4 Br py 174 0.311961 5 Br px + 270 0.311961 7 Br px 319 0.311961 8 Br py + 124 -0.277503 4 Br py 171 -0.277503 5 Br px + 267 -0.277503 7 Br px 316 -0.277503 8 Br py + 154 -0.239719 4 Br f -1 204 0.239719 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.542022D+00 Symmetry=eu + MO Center= 7.7D-13, -3.9D-13, -2.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956552 1 C py 44 0.956552 2 C py + 12 0.864682 1 C px 43 0.864682 2 C px + 164 0.564109 5 Br s 260 -0.564109 7 Br s + 116 -0.532181 4 Br s 308 0.532181 8 Br s + 175 0.523773 5 Br py 271 0.523773 7 Br py + + Vector 232 Occ=0.000000D+00 E= 1.542022D+00 Symmetry=eu + MO Center= -4.6D-13, 7.3D-13, -3.0D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.956552 1 C px 43 0.956552 2 C px + 13 -0.864682 1 C py 44 -0.864682 2 C py + 68 0.632943 3 Br s 212 -0.632943 6 Br s + 78 0.493576 3 Br px 222 0.493576 6 Br px + 79 -0.459508 3 Br py 126 0.457846 4 Br px + + Vector 233 Occ=0.000000D+00 E= 1.547403D+00 Symmetry=eg + MO Center= -2.7D-12, -3.1D-13, -2.6D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.626786 1 C px 43 -0.626786 2 C px + 13 0.418733 1 C py 44 -0.418733 2 C py + 128 0.350802 4 Br pz 320 -0.350802 8 Br pz + 79 0.334531 3 Br py 223 -0.334531 6 Br py + 76 -0.328596 3 Br py 220 0.328596 6 Br py + + Vector 234 Occ=0.000000D+00 E= 1.547403D+00 Symmetry=eg + MO Center= 3.6D-12, -1.0D-14, 8.0D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.626786 1 C py 44 -0.626786 2 C py + 127 0.437319 4 Br py 319 -0.437319 8 Br py + 124 -0.425123 4 Br py 316 0.425123 8 Br py + 12 -0.418733 1 C px 43 0.418733 2 C px + 80 0.363328 3 Br pz 224 -0.363328 6 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.556754D+00 Symmetry=eu + MO Center= 2.0D-12, -1.2D-12, 3.9D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -0.280096 3 Br py 223 -0.280096 6 Br py + 127 -0.265883 4 Br py 319 -0.265883 8 Br py + 76 0.262446 3 Br py 220 0.262446 6 Br py + 78 -0.258500 3 Br px 222 -0.258500 6 Br px + 75 0.244982 3 Br px 203 0.244957 5 Br f 0 + + Vector 236 Occ=0.000000D+00 E= 1.556754D+00 Symmetry=eu + MO Center= 1.4D-14, 1.8D-12, 2.5D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.292108 5 Br px 270 -0.292108 7 Br px + 171 0.279975 5 Br px 267 0.279975 7 Br px + 107 0.274848 3 Br f 0 251 0.274848 6 Br f 0 + 127 0.266706 4 Br py 319 0.266706 8 Br py + 124 -0.256957 4 Br py 316 -0.256957 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.567721D+00 Symmetry=a2u + MO Center= 3.7D-13, 1.0D-13, -2.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.241345 1 C s 36 -6.241345 2 C s + 14 -3.561597 1 C pz 45 -3.561597 2 C pz + 4 2.277013 1 C s 35 -2.277013 2 C s + 11 -1.469645 1 C pz 42 -1.469645 2 C pz + 22 0.875007 1 C d 0 53 -0.875007 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583501D+00 Symmetry=a1g + MO Center= 6.0D-13, 1.4D-13, 2.7D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.601402 1 C pz 45 -2.601402 2 C pz + 11 -0.646798 1 C pz 42 0.646798 2 C pz + 150 -0.554742 4 Br d 1 196 -0.554742 5 Br d -1 + 292 -0.554742 7 Br d -1 342 -0.554742 8 Br d 1 + 83 -0.478467 3 Br pz 131 -0.478467 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.603466D+00 Symmetry=eg + MO Center= -5.1D-13, -5.9D-13, -3.4D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.028908 1 C py 44 -1.028908 2 C py + 176 0.763299 5 Br pz 272 -0.763299 7 Br pz + 173 -0.744943 5 Br pz 269 0.744943 7 Br pz + 80 -0.548288 3 Br pz 224 0.548288 6 Br pz + 77 0.535102 3 Br pz 221 -0.535102 6 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.603466D+00 Symmetry=eg + MO Center= -1.4D-13, 8.8D-14, -1.5D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.028908 1 C px 43 -1.028908 2 C px + 128 -0.757245 4 Br pz 320 0.757245 8 Br pz + 125 0.739035 4 Br pz 317 -0.739035 8 Br pz + 80 0.564828 3 Br pz 224 -0.564828 6 Br pz + 77 -0.551245 3 Br pz 221 0.551245 6 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607399D+00 Symmetry=eu + MO Center= -1.5D-14, -4.6D-14, 1.9D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.541278 1 C py 44 0.541278 2 C py + 12 0.489400 1 C px 43 0.489400 2 C px + 79 -0.389372 3 Br py 223 -0.389372 6 Br py + 78 -0.378408 3 Br px 222 -0.378408 6 Br px + 10 -0.373363 1 C py 41 -0.373363 2 C py + + Vector 242 Occ=0.000000D+00 E= 1.607399D+00 Symmetry=eu + MO Center= -2.1D-13, 1.6D-13, 2.8D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.541278 1 C px 43 0.541278 2 C px + 13 -0.489400 1 C py 44 -0.489400 2 C py + 174 -0.449149 5 Br px 270 -0.449149 7 Br px + 127 0.419278 4 Br py 319 0.419278 8 Br py + 171 0.393180 5 Br px 267 0.393180 7 Br px + + Vector 243 Occ=0.000000D+00 E= 1.610516D+00 Symmetry=eu + MO Center= 1.3D-12, -1.0D-13, -2.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.887263 3 Br pz 224 -0.887263 6 Br pz + 77 0.846032 3 Br pz 221 0.846032 6 Br pz + 12 -0.565523 1 C px 43 -0.565523 2 C px + 174 0.559234 5 Br px 270 0.559234 7 Br px + 127 -0.543112 4 Br py 319 -0.543112 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.610516D+00 Symmetry=eu + MO Center= 2.0D-13, 9.3D-13, -2.7D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.790755 5 Br pz 272 0.790755 7 Br pz + 173 -0.754009 5 Br pz 269 -0.754009 7 Br pz + 128 -0.746030 4 Br pz 320 -0.746030 8 Br pz + 125 0.711362 4 Br pz 317 0.711362 8 Br pz + 13 0.565523 1 C py 44 0.565523 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.638332D+00 Symmetry=a2g + MO Center= -1.8D-13, -2.2D-13, 2.7D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.990007 4 Br py 174 0.990007 5 Br px + 270 -0.990007 7 Br px 319 -0.990007 8 Br py + 124 -0.825340 4 Br py 171 -0.825340 5 Br px + 267 0.825340 7 Br px 316 0.825340 8 Br py + 78 -0.724736 3 Br px 79 -0.724736 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646725D+00 Symmetry=eg + MO Center= -7.8D-13, 6.1D-13, 5.8D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.634950 3 Br px 222 -0.634950 6 Br px + 174 0.622277 5 Br px 270 -0.622277 7 Br px + 79 0.588202 3 Br py 223 -0.588202 6 Br py + 126 0.579626 4 Br px 318 -0.579626 8 Br px + 127 0.570894 4 Br py 319 -0.570894 8 Br py + + Vector 247 Occ=0.000000D+00 E= 1.646725D+00 Symmetry=eg + MO Center= -7.3D-13, -3.4D-13, 2.6D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.644943 4 Br py 319 -0.644943 8 Br py + 175 0.602292 5 Br py 271 -0.602292 7 Br py + 174 -0.595519 5 Br px 270 0.595519 7 Br px + 79 0.589618 3 Br py 223 -0.589618 6 Br py + 126 -0.556260 4 Br px 318 0.556260 8 Br px + + Vector 248 Occ=0.000000D+00 E= 1.649616D+00 Symmetry=a1u + MO Center= -1.0D-12, -5.3D-13, -3.1D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962739 4 Br py 174 0.962739 5 Br px + 270 0.962739 7 Br px 319 0.962739 8 Br py + 124 -0.825564 4 Br py 171 -0.825564 5 Br px + 267 -0.825564 7 Br px 316 -0.825564 8 Br py + 78 -0.704774 3 Br px 79 -0.704774 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666424D+00 Symmetry=eg + MO Center= 2.0D-12, 3.0D-13, 3.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.788411 1 C py 44 -1.788411 2 C py + 176 -0.890927 5 Br pz 272 0.890927 7 Br pz + 80 0.733906 3 Br pz 224 -0.733906 6 Br pz + 173 0.655652 5 Br pz 269 -0.655652 7 Br pz + 179 0.570136 5 Br pz 275 -0.570136 7 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666424D+00 Symmetry=eg + MO Center= -3.8D-14, -1.6D-13, 3.9D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.788411 1 C px 43 -1.788411 2 C px + 128 0.938098 4 Br pz 320 -0.938098 8 Br pz + 125 -0.690366 4 Br pz 317 0.690366 8 Br pz + 80 -0.605033 3 Br pz 224 0.605033 6 Br pz + 131 -0.600323 4 Br pz 323 0.600323 8 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.701769D+00 Symmetry=eg + MO Center= -9.7D-13, 4.5D-13, -1.8D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.900819 1 C px 43 -0.900819 2 C px + 13 -0.565502 1 C py 44 0.565502 2 C py + 195 -0.403967 5 Br d -2 291 -0.403967 7 Br d -2 + 68 0.399854 3 Br s 212 0.399854 6 Br s + 80 -0.387041 3 Br pz 224 0.387041 6 Br pz + + Vector 252 Occ=0.000000D+00 E= 1.701769D+00 Symmetry=eg + MO Center= 2.5D-15, -6.3D-13, -1.3D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.900819 1 C py 44 -0.900819 2 C py + 12 0.565502 1 C px 43 -0.565502 2 C px + 103 -0.432938 3 Br d 2 247 -0.432938 6 Br d 2 + 164 0.392002 5 Br s 260 0.392002 7 Br s + 98 0.389851 3 Br d 2 242 0.389851 6 Br d 2 + + Vector 253 Occ=0.000000D+00 E= 1.710251D+00 Symmetry=a2g + MO Center= -3.3D-12, -7.1D-13, 2.6D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.501347 4 Br d -1 193 -0.501347 5 Br d 1 + 289 -0.501347 7 Br d 1 335 0.501347 8 Br d -1 + 148 -0.485502 4 Br d -1 198 0.485502 5 Br d 1 + 294 0.485502 7 Br d 1 340 -0.485502 8 Br d -1 + 95 -0.367012 3 Br d -1 97 0.367012 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.712082D+00 Symmetry=a2u + MO Center= -1.4D-13, -4.3D-13, -1.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.632746 1 C s 36 -5.632746 2 C s + 14 -2.876312 1 C pz 45 -2.876312 2 C pz + 4 -1.479912 1 C s 35 1.479912 2 C s + 3 0.914913 1 C s 34 -0.914913 2 C s + 22 0.402554 1 C d 0 53 -0.402554 2 C d 0 + + Vector 255 Occ=0.000000D+00 E= 1.716121D+00 Symmetry=eu + MO Center= -3.2D-13, 4.1D-12, 2.0D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.582779 5 Br px 270 -0.582779 7 Br px + 127 0.563930 4 Br py 319 0.563930 8 Br py + 177 0.474059 5 Br px 273 0.474059 7 Br px + 130 -0.456602 4 Br py 322 -0.456602 8 Br py + 171 0.421785 5 Br px 267 0.421785 7 Br px + + Vector 256 Occ=0.000000D+00 E= 1.716121D+00 Symmetry=eu + MO Center= -4.7D-12, -7.9D-12, 1.0D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.491945 5 Br py 271 -0.491945 7 Br py + 126 -0.481890 4 Br px 318 -0.481890 8 Br px + 172 0.479202 5 Br py 268 0.479202 7 Br py + 123 0.464307 4 Br px 315 0.464307 8 Br px + 78 0.448848 3 Br px 222 0.448848 6 Br px + + Vector 257 Occ=0.000000D+00 E= 1.716644D+00 Symmetry=a1g + MO Center= 9.3D-12, 4.7D-12, -3.4D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.912330 1 C pz 45 -0.912330 2 C pz + 80 -0.484982 3 Br pz 128 -0.484982 4 Br pz + 176 -0.484982 5 Br pz 224 0.484982 6 Br pz + 272 0.484982 7 Br pz 320 0.484982 8 Br pz + 126 0.429071 4 Br px 175 -0.429071 5 Br py + + Vector 258 Occ=0.000000D+00 E= 1.758331D+00 Symmetry=a2u + MO Center= 3.8D-13, 8.8D-14, 6.2D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.235391 1 C s 36 -7.235391 2 C s + 4 -3.447880 1 C s 35 3.447880 2 C s + 3 1.694401 1 C s 34 -1.694401 2 C s + 14 -1.670416 1 C pz 45 -1.670416 2 C pz + 68 -0.473528 3 Br s 116 -0.473528 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.767931D+00 Symmetry=eu + MO Center= -5.2D-13, -1.8D-13, -2.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.610771 5 Br py 271 0.610771 7 Br py + 126 0.568596 4 Br px 318 0.568596 8 Br px + 172 -0.544126 5 Br py 268 -0.544126 7 Br py + 164 0.510649 5 Br s 260 -0.510649 7 Br s + 123 -0.506185 4 Br px 196 -0.508301 5 Br d -1 + + Vector 260 Occ=0.000000D+00 E= 1.767931D+00 Symmetry=eu + MO Center= -1.6D-13, -1.5D-13, -9.5D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.572624 3 Br s 212 -0.572624 6 Br s + 78 0.532176 3 Br px 222 0.532176 6 Br px + 79 -0.515337 3 Br py 223 -0.515337 6 Br py + 75 -0.475744 3 Br px 219 -0.475744 6 Br px + 76 0.459848 3 Br py 220 0.459848 6 Br py + + Vector 261 Occ=0.000000D+00 E= 1.801542D+00 Symmetry=eg + MO Center= 1.5D-13, -2.7D-13, 9.5D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.254969 1 C py 44 -3.254969 2 C py + 12 -1.388726 1 C px 43 1.388726 2 C px + 68 -1.265709 3 Br s 212 -1.265709 6 Br s + 164 1.073378 5 Br s 260 1.073378 7 Br s + 78 -0.604456 3 Br px 222 0.604456 6 Br px + + Vector 262 Occ=0.000000D+00 E= 1.801542D+00 Symmetry=eg + MO Center= 7.9D-13, 2.7D-13, 6.7D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.254969 1 C px 43 -3.254969 2 C px + 13 1.388726 1 C py 44 -1.388726 2 C py + 116 -1.350473 4 Br s 308 -1.350473 8 Br s + 164 0.841800 5 Br s 260 0.841800 7 Br s + 126 0.738616 4 Br px 318 -0.738616 8 Br px + + Vector 263 Occ=0.000000D+00 E= 1.858052D+00 Symmetry=a1g + MO Center= 8.8D-14, 3.7D-14, -6.0D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.470492 1 C pz 45 -1.470492 2 C pz + 5 0.877842 1 C s 36 0.877842 2 C s + 3 -0.668467 1 C s 34 -0.668467 2 C s + 68 -0.666145 3 Br s 116 -0.666145 4 Br s + 164 -0.666145 5 Br s 212 -0.666145 6 Br s + + Vector 264 Occ=0.000000D+00 E= 1.869409D+00 Symmetry=eg + MO Center= -4.8D-13, 1.8D-13, -8.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.735647 1 C px 43 -4.735647 2 C px + 68 1.840779 3 Br s 212 1.840779 6 Br s + 116 -1.691469 4 Br s 308 -1.691469 8 Br s + 13 -1.647961 1 C py 44 1.647961 2 C py + 79 -0.721366 3 Br py 223 0.721366 6 Br py + + Vector 265 Occ=0.000000D+00 E= 1.869409D+00 Symmetry=eg + MO Center= 8.8D-13, -2.4D-13, 5.4D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.735647 1 C py 44 -4.735647 2 C py + 164 2.039344 5 Br s 260 2.039344 7 Br s + 12 1.647961 1 C px 43 -1.647961 2 C px + 116 -1.148978 4 Br s 308 -1.148978 8 Br s + 68 -0.890366 3 Br s 212 -0.890366 6 Br s + + Vector 266 Occ=0.000000D+00 E= 1.872465D+00 Symmetry=a1u + MO Center= -4.5D-13, 6.4D-13, -1.3D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.693704 3 Br d 2 247 -0.693704 6 Br d 2 + 147 0.600765 4 Br d -2 195 -0.600765 5 Br d -2 + 291 0.600765 7 Br d -2 339 -0.600765 8 Br d -2 + 98 -0.590812 3 Br d 2 242 0.590812 6 Br d 2 + 142 -0.511659 4 Br d -2 190 0.511659 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.878566D+00 Symmetry=a2g + MO Center= 2.4D-13, 3.1D-14, 1.3D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.730028 3 Br d 2 247 0.730028 6 Br d 2 + 147 0.632222 4 Br d -2 195 -0.632222 5 Br d -2 + 291 -0.632222 7 Br d -2 339 0.632222 8 Br d -2 + 98 -0.608811 3 Br d 2 242 -0.608811 6 Br d 2 + 142 -0.527246 4 Br d -2 190 0.527246 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.893922D+00 Symmetry=eu + MO Center= 2.7D-13, 3.5D-13, 3.6D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.725253 3 Br s 212 -0.725253 6 Br s + 101 -0.552158 3 Br d 0 245 0.552158 6 Br d 0 + 80 -0.471615 3 Br pz 224 -0.471615 6 Br pz + 67 -0.450352 3 Br s 211 0.450352 6 Br s + 96 0.447392 3 Br d 0 240 -0.447392 6 Br d 0 + + Vector 269 Occ=0.000000D+00 E= 1.893922D+00 Symmetry=eu + MO Center= 4.4D-13, 4.7D-14, 4.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.641001 5 Br s 260 0.641001 7 Br s + 116 0.615174 4 Br s 308 -0.615174 8 Br s + 175 -0.489975 5 Br py 197 0.488015 5 Br d 0 + 271 -0.489975 7 Br py 293 -0.488015 7 Br d 0 + 149 -0.468352 4 Br d 0 341 0.468352 8 Br d 0 + + Vector 270 Occ=0.000000D+00 E= 1.940575D+00 Symmetry=a2u + MO Center= 4.3D-13, 2.8D-13, 3.1D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 13.387690 1 C s 36 -13.387690 2 C s + 4 -2.053677 1 C s 35 2.053677 2 C s + 14 -1.902584 1 C pz 45 -1.902584 2 C pz + 11 -1.646028 1 C pz 42 -1.646028 2 C pz + 68 -1.564277 3 Br s 116 -1.564277 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.979810D+00 Symmetry=eu + MO Center= -5.8D-13, 6.1D-14, -1.5D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.829812 3 Br s 212 -1.829812 6 Br s + 12 1.812739 1 C px 43 1.812739 2 C px + 13 -1.219518 1 C py 44 -1.219518 2 C py + 116 -1.224924 4 Br s 308 1.224924 8 Br s + 80 -0.982632 3 Br pz 224 -0.982632 6 Br pz + + Vector 272 Occ=0.000000D+00 E= 1.979810D+00 Symmetry=eu + MO Center= -9.1D-14, -1.4D-13, -1.9D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.812739 1 C py 44 1.812739 2 C py + 164 1.763653 5 Br s 260 -1.763653 7 Br s + 116 -1.405674 4 Br s 308 1.405674 8 Br s + 12 1.219518 1 C px 43 1.219518 2 C px + 176 -0.947103 5 Br pz 272 -0.947103 7 Br pz + + Vector 273 Occ=0.000000D+00 E= 1.990809D+00 Symmetry=a1g + MO Center= 1.1D-13, 9.6D-14, -2.8D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.605829 1 C s 35 3.605829 2 C s + 5 -2.405468 1 C s 36 -2.405468 2 C s + 3 -1.135329 1 C s 34 -1.135329 2 C s + 11 -0.530878 1 C pz 42 0.530878 2 C pz + 68 0.505569 3 Br s 116 0.505569 4 Br s + + Vector 274 Occ=0.000000D+00 E= 1.991790D+00 Symmetry=eg + MO Center= -1.7D-14, 1.0D-13, 1.7D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.230463 1 C px 43 -1.230463 2 C px + 126 -0.739022 4 Br px 318 0.739022 8 Br px + 23 0.627178 1 C d 1 54 0.627178 2 C d 1 + 123 0.591360 4 Br px 315 -0.591360 8 Br px + 13 0.574781 1 C py 44 -0.574781 2 C py + + Vector 275 Occ=0.000000D+00 E= 1.991790D+00 Symmetry=eg + MO Center= 4.9D-13, -5.5D-14, 2.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.230463 1 C py 44 -1.230463 2 C py + 175 -0.663931 5 Br py 271 0.663931 7 Br py + 79 -0.637353 3 Br py 223 0.637353 6 Br py + 21 -0.627178 1 C d -1 52 -0.627178 2 C d -1 + 12 -0.574781 1 C px 43 0.574781 2 C px + + Vector 276 Occ=0.000000D+00 E= 2.006860D+00 Symmetry=a2u + MO Center= 3.9D-13, -2.8D-13, 2.8D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 20.414328 1 C s 36 -20.414328 2 C s + 14 -7.806821 1 C pz 45 -7.806821 2 C pz + 4 -4.422120 1 C s 35 4.422120 2 C s + 68 -1.255351 3 Br s 116 -1.255351 4 Br s + 164 -1.255351 5 Br s 212 1.255351 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.192875D+00 Symmetry=eg + MO Center= -1.1D-12, -7.4D-13, -7.7D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.093486 1 C py 44 -4.093486 2 C py + 12 -3.417564 1 C px 43 3.417564 2 C px + 68 -2.392760 3 Br s 212 -2.392760 6 Br s + 164 1.382857 5 Br s 260 1.382857 7 Br s + 116 1.009903 4 Br s 308 1.009903 8 Br s + + Vector 278 Occ=0.000000D+00 E= 2.192875D+00 Symmetry=eg + MO Center= 1.7D-14, 9.3D-13, 8.4D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.093486 1 C px 43 -4.093486 2 C px + 13 3.417564 1 C py 44 -3.417564 2 C py + 116 -2.179854 4 Br s 308 -2.179854 8 Br s + 164 1.964528 5 Br s 260 1.964528 7 Br s + 126 1.077907 4 Br px 318 -1.077907 8 Br px + + Vector 279 Occ=0.000000D+00 E= 2.200988D+00 Symmetry=eu + MO Center= 1.6D-12, 6.5D-13, -4.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.799203 1 C py 44 2.799203 2 C py + 12 2.551209 1 C px 43 2.551209 2 C px + 164 2.234046 5 Br s 260 -2.234046 7 Br s + 116 -2.117594 4 Br s 308 2.117594 8 Br s + 176 -1.000963 5 Br pz 272 -1.000963 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.200988D+00 Symmetry=eu + MO Center= -3.9D-13, -2.7D-13, 9.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.799203 1 C px 43 2.799203 2 C px + 13 -2.551209 1 C py 44 -2.551209 2 C py + 68 2.512421 3 Br s 212 -2.512421 6 Br s + 116 -1.357060 4 Br s 308 1.357060 8 Br s + 164 -1.155360 5 Br s 260 1.155360 7 Br s + + Vector 281 Occ=0.000000D+00 E= 2.271249D+00 Symmetry=a2u + MO Center= 2.0D-13, 1.2D-13, 9.2D-14, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 7.077181 1 C s 35 -7.077181 2 C s + 3 -2.451465 1 C s 34 2.451465 2 C s + 68 -1.603680 3 Br s 116 -1.603680 4 Br s + 164 -1.603680 5 Br s 212 1.603680 6 Br s + 260 1.603680 7 Br s 308 1.603680 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.279149D+00 Symmetry=a1g + MO Center= 5.1D-13, -4.1D-13, -1.6D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.781238 1 C s 35 4.781238 2 C s + 5 -3.514639 1 C s 36 -3.514639 2 C s + 14 3.322623 1 C pz 45 -3.322623 2 C pz + 3 -1.210901 1 C s 34 -1.210901 2 C s + 80 -1.171973 3 Br pz 128 -1.171973 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507707D+00 Symmetry=a1g + MO Center= 5.4D-14, 6.7D-15, 3.3D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.444748 1 C s 36 2.444748 2 C s + 4 2.334970 1 C s 35 2.334970 2 C s + 68 -2.107573 3 Br s 116 -2.107573 4 Br s + 164 -2.107573 5 Br s 212 -2.107573 6 Br s + 260 -2.107573 7 Br s 308 -2.107573 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.574792D+00 Symmetry=eg + MO Center= -6.9D-13, -4.5D-13, -9.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.254715 1 C px 40 -2.254715 2 C px + 116 -2.029063 4 Br s 308 -2.029063 8 Br s + 126 1.407619 4 Br px 318 -1.407619 8 Br px + 68 1.291245 3 Br s 212 1.291245 6 Br s + 12 1.231096 1 C px 43 -1.231096 2 C px + + Vector 285 Occ=0.000000D+00 E= 2.574792D+00 Symmetry=eg + MO Center= 1.3D-14, 1.5D-14, -1.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.254715 1 C py 41 -2.254715 2 C py + 164 1.916981 5 Br s 260 1.916981 7 Br s + 68 -1.597459 3 Br s 212 -1.597459 6 Br s + 175 1.310729 5 Br py 271 -1.310729 7 Br py + 13 1.231096 1 C py 44 -1.231096 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.585872D+00 Symmetry=eu + MO Center= 4.1D-14, 3.8D-13, 4.3D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.197862 3 Br s 212 -3.197862 6 Br s + 116 -1.738564 4 Br s 308 1.738564 8 Br s + 12 1.548547 1 C px 43 1.548547 2 C px + 79 -1.492032 3 Br py 223 -1.492032 6 Br py + 78 1.464666 3 Br px 164 -1.459298 5 Br s + + Vector 287 Occ=0.000000D+00 E= 2.585872D+00 Symmetry=eu + MO Center= 3.7D-13, -1.1D-13, 4.9D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.850047 5 Br s 260 2.850047 7 Br s + 116 2.688813 4 Br s 308 -2.688813 8 Br s + 175 -1.845145 5 Br py 271 -1.845145 7 Br py + 126 -1.752000 4 Br px 318 -1.752000 8 Br px + 13 -1.548547 1 C py 44 -1.548547 2 C py + + Vector 288 Occ=0.000000D+00 E= 2.670240D+00 Symmetry=a2u + MO Center= 1.3D-14, 4.5D-15, -4.2D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.260753 1 C s 35 -11.260753 2 C s + 11 -8.285378 1 C pz 42 -8.285378 2 C pz + 5 -5.702085 1 C s 36 5.702085 2 C s + 22 3.345250 1 C d 0 53 -3.345250 2 C d 0 + 3 -2.392385 1 C s 34 2.392385 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.692939D+00 Symmetry=a1g + MO Center= -8.0D-15, -2.1D-14, 3.9D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.888677 1 C pz 45 -1.888677 2 C pz + 4 1.820558 1 C s 35 1.820558 2 C s + 5 -1.473284 1 C s 36 -1.473284 2 C s + 17 0.572109 1 C d 0 48 0.572109 2 C d 0 + 3 -0.551563 1 C s 34 -0.551563 2 C s + + Vector 290 Occ=0.000000D+00 E= 2.945032D+00 Symmetry=eu + MO Center= 7.4D-14, 7.0D-14, 1.3D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.641000 3 Br s 212 -2.641000 6 Br s + 116 -1.435660 4 Br s 308 1.435660 8 Br s + 9 1.325183 1 C px 40 1.325183 2 C px + 164 -1.205340 5 Br s 260 1.205340 7 Br s + 10 -1.198133 1 C py 41 -1.198133 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.945032D+00 Symmetry=eu + MO Center= -3.9D-13, -1.6D-13, -2.6D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.353661 5 Br s 260 2.353661 7 Br s + 116 2.220686 4 Br s 308 -2.220686 8 Br s + 175 -1.469778 5 Br py 271 -1.469778 7 Br py + 126 -1.389573 4 Br px 318 -1.389573 8 Br px + 10 -1.325183 1 C py 41 -1.325183 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.958645D+00 Symmetry=a1u + MO Center= 1.8D-14, -4.6D-15, -1.4D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530102 1 C f -3 31 0.530102 1 C f 3 + 56 0.530102 2 C f -3 62 0.530102 2 C f 3 + 103 0.209165 3 Br d 2 247 -0.209165 6 Br d 2 + 147 0.181142 4 Br d -2 195 -0.181142 5 Br d -2 + 291 0.181142 7 Br d -2 339 -0.181142 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.045045D+00 Symmetry=eg + MO Center= 2.0D-13, -1.3D-13, 6.5D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.591257 1 C px 40 -1.591257 2 C px + 116 -1.348712 4 Br s 308 -1.348712 8 Br s + 126 1.065023 4 Br px 318 -1.065023 8 Br px + 164 0.705626 5 Br s 260 0.705626 7 Br s + 68 0.643086 3 Br s 212 0.643086 6 Br s + + Vector 294 Occ=0.000000D+00 E= 3.045045D+00 Symmetry=eg + MO Center= 6.3D-14, 2.5D-13, -2.6D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.591257 1 C py 41 -1.591257 2 C py + 68 -1.186072 3 Br s 212 -1.186072 6 Br s + 164 1.149965 5 Br s 260 1.149965 7 Br s + 175 0.890662 5 Br py 271 -0.890662 7 Br py + 78 -0.726642 3 Br px 222 0.726642 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.131344D+00 Symmetry=a2g + MO Center= -4.9D-15, 6.9D-15, 1.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547264 1 C f -3 31 0.547264 1 C f 3 + 56 -0.547264 2 C f -3 62 -0.547264 2 C f 3 + 103 0.237966 3 Br d 2 247 0.237966 6 Br d 2 + 147 0.206084 4 Br d -2 195 -0.206084 5 Br d -2 + 291 -0.206084 7 Br d -2 339 0.206084 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.164159D+00 Symmetry=a2u + MO Center= 8.3D-14, 1.7D-14, -6.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.851159 1 C s 35 -4.851159 2 C s + 5 3.791419 1 C s 36 -3.791419 2 C s + 11 -3.404494 1 C pz 42 -3.404494 2 C pz + 22 2.358539 1 C d 0 53 -2.358539 2 C d 0 + 14 -1.345717 1 C pz 45 -1.345717 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.295721D+00 Symmetry=eu + MO Center= 1.7D-15, 1.4D-14, -9.5D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767724 1 C px 43 0.767724 2 C px + 13 -0.694089 1 C py 44 -0.694089 2 C py + 26 -0.550123 1 C f -2 57 -0.550123 2 C f -2 + 18 0.449064 1 C d 1 49 -0.449064 2 C d 1 + 68 0.439531 3 Br s 212 -0.439531 6 Br s + + Vector 298 Occ=0.000000D+00 E= 3.295721D+00 Symmetry=eu + MO Center= 2.4D-15, -2.2D-14, -9.1D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767724 1 C py 44 0.767724 2 C py + 12 0.694089 1 C px 43 0.694089 2 C px + 30 -0.550123 1 C f 2 61 -0.550123 2 C f 2 + 16 -0.449064 1 C d -1 47 0.449064 2 C d -1 + 18 0.405993 1 C d 1 49 -0.405993 2 C d 1 + + Vector 299 Occ=0.000000D+00 E= 3.402127D+00 Symmetry=eg + MO Center= -2.0D-13, -5.5D-14, -9.1D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.565345 1 C d 1 54 1.565345 2 C d 1 + 12 -1.345786 1 C px 43 1.345786 2 C px + 9 0.966119 1 C px 40 -0.966119 2 C px + 18 -0.753398 1 C d 1 49 -0.753398 2 C d 1 + 24 0.543162 1 C d 2 55 0.543162 2 C d 2 + + Vector 300 Occ=0.000000D+00 E= 3.402127D+00 Symmetry=eg + MO Center= 1.1D-13, 5.1D-14, -6.4D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.565345 1 C d -1 52 1.565345 2 C d -1 + 13 1.345786 1 C py 44 -1.345786 2 C py + 10 -0.966119 1 C py 41 0.966119 2 C py + 16 -0.753398 1 C d -1 47 -0.753398 2 C d -1 + 20 0.543162 1 C d -2 51 0.543162 2 C d -2 + + Vector 301 Occ=0.000000D+00 E= 3.404641D+00 Symmetry=eu + MO Center= -9.3D-14, 6.8D-14, 6.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.999013 1 C d -2 51 -0.999013 2 C d -2 + 15 -0.706170 1 C d -2 46 0.706170 2 C d -2 + 26 -0.413168 1 C f -2 57 -0.413168 2 C f -2 + 23 0.361703 1 C d 1 54 -0.361703 2 C d 1 + 9 -0.342103 1 C px 40 -0.342103 2 C px + + Vector 302 Occ=0.000000D+00 E= 3.404641D+00 Symmetry=eu + MO Center= 1.1D-13, -1.2D-13, 9.1D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.999013 1 C d 2 55 -0.999013 2 C d 2 + 19 -0.706170 1 C d 2 50 0.706170 2 C d 2 + 30 -0.413168 1 C f 2 61 -0.413168 2 C f 2 + 21 -0.361703 1 C d -1 52 0.361703 2 C d -1 + 10 -0.342103 1 C py 41 -0.342103 2 C py + + Vector 303 Occ=0.000000D+00 E= 3.459084D+00 Symmetry=eg + MO Center= 1.3D-13, 4.9D-14, 2.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.240651 4 Br s 308 2.240651 8 Br s + 9 -1.930486 1 C px 40 1.930486 2 C px + 126 -1.585966 4 Br px 318 1.585966 8 Br px + 68 -1.196077 3 Br s 212 -1.196077 6 Br s + 24 -1.178898 1 C d 2 55 -1.178898 2 C d 2 + + Vector 304 Occ=0.000000D+00 E= 3.459084D+00 Symmetry=eg + MO Center= 6.4D-14, -1.5D-13, 1.5D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.984196 5 Br s 260 1.984196 7 Br s + 10 1.930486 1 C py 41 -1.930486 2 C py + 68 -1.896726 3 Br s 212 -1.896726 6 Br s + 175 1.410282 5 Br py 271 -1.410282 7 Br py + 20 -1.178898 1 C d -2 51 -1.178898 2 C d -2 + + Vector 305 Occ=0.000000D+00 E= 3.466696D+00 Symmetry=a2u + MO Center= 1.2D-13, 2.5D-13, 2.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.059799 1 C pz 42 4.059799 2 C pz + 5 3.648710 1 C s 36 -3.648710 2 C s + 22 -1.944325 1 C d 0 53 1.944325 2 C d 0 + 68 -1.781915 3 Br s 116 -1.781915 4 Br s + 164 -1.781915 5 Br s 212 1.781915 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.594542D+00 Symmetry=a1g + MO Center= 1.2D-13, 9.7D-14, -2.9D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.172128 1 C s 35 2.172128 2 C s + 5 1.635602 1 C s 36 1.635602 2 C s + 68 -1.460747 3 Br s 116 -1.460747 4 Br s + 164 -1.460747 5 Br s 212 -1.460747 6 Br s + 260 -1.460747 7 Br s 308 -1.460747 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.735010D+00 Symmetry=eu + MO Center= -5.3D-15, 2.6D-14, -9.5D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.025128 3 Br s 212 -2.025128 6 Br s + 20 1.483133 1 C d -2 51 -1.483133 2 C d -2 + 116 -1.100985 4 Br s 308 1.100985 8 Br s + 9 1.057708 1 C px 40 1.057708 2 C px + 10 -0.956175 1 C py 41 -0.956175 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.735010D+00 Symmetry=eu + MO Center= 3.7D-14, -8.5D-15, -2.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.804862 5 Br s 260 1.804862 7 Br s + 116 1.702762 4 Br s 308 -1.702762 8 Br s + 24 -1.483133 1 C d 2 55 1.483133 2 C d 2 + 175 -1.121773 5 Br py 271 -1.121773 7 Br py + 10 -1.057708 1 C py 41 -1.057708 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.857123D+00 Symmetry=a1g + MO Center= -1.0D-13, 6.1D-15, -8.1D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.063646 1 C d 0 53 1.063646 2 C d 0 + 3 -0.695905 1 C s 34 -0.695905 2 C s + 17 -0.661570 1 C d 0 48 -0.661570 2 C d 0 + 28 -0.541142 1 C f 0 59 0.541142 2 C f 0 + 8 0.509297 1 C pz 39 -0.509297 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.910555D+00 Symmetry=eg + MO Center= -1.3D-13, -4.1D-14, -4.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.724695 1 C px 43 -1.724695 2 C px + 23 -1.667373 1 C d 1 54 -1.667373 2 C d 1 + 116 -1.158083 4 Br s 308 -1.158083 8 Br s + 29 1.023574 1 C f 1 60 -1.023574 2 C f 1 + 68 0.927924 3 Br s 212 0.927924 6 Br s + + Vector 311 Occ=0.000000D+00 E= 3.910555D+00 Symmetry=eg + MO Center= -4.2D-14, 3.0D-14, -5.5D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.724695 1 C py 44 -1.724695 2 C py + 21 1.667373 1 C d -1 52 1.667373 2 C d -1 + 164 1.204357 5 Br s 260 1.204357 7 Br s + 27 -1.023574 1 C f -1 58 1.023574 2 C f -1 + 68 -0.801502 3 Br s 212 -0.801502 6 Br s + + Vector 312 Occ=0.000000D+00 E= 3.991539D+00 Symmetry=eg + MO Center= -8.1D-13, -5.3D-13, -9.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.212356 5 Br d 1 284 1.212356 7 Br d 1 + 193 -1.178913 5 Br d 1 289 -1.178913 7 Br d 1 + 138 0.692105 4 Br d -1 330 0.692105 8 Br d -1 + 143 -0.672708 4 Br d -1 335 -0.672708 8 Br d -1 + 90 -0.585011 3 Br d -1 234 -0.585011 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.991539D+00 Symmetry=eg + MO Center= -2.5D-12, 1.4D-14, -9.3D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.995982 4 Br d -1 330 0.995982 8 Br d -1 + 143 -0.968707 4 Br d -1 335 -0.968707 8 Br d -1 + 92 -0.867963 3 Br d 1 236 -0.867963 6 Br d 1 + 97 0.843554 3 Br d 1 241 0.843554 6 Br d 1 + 90 0.691387 3 Br d -1 234 0.691387 6 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.029002D+00 Symmetry=a1u + MO Center= 1.8D-12, 3.4D-13, -2.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.955717 4 Br d -1 188 -0.955717 5 Br d 1 + 284 0.955717 7 Br d 1 330 -0.955717 8 Br d -1 + 143 -0.949050 4 Br d -1 193 0.949050 5 Br d 1 + 289 -0.949050 7 Br d 1 335 0.949050 8 Br d -1 + 90 -0.699633 3 Br d -1 92 0.699633 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038426D+00 Symmetry=eu + MO Center= -6.2D-12, -3.6D-12, -3.7D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.900754 5 Br d 0 288 -0.900754 7 Br d 0 + 187 -0.885313 5 Br d 0 283 0.885313 7 Br d 0 + 144 -0.849815 4 Br d 0 336 0.849815 8 Br d 0 + 139 0.835248 4 Br d 0 331 -0.835248 8 Br d 0 + 189 0.706838 5 Br d 2 194 -0.709461 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038426D+00 Symmetry=eu + MO Center= -3.1D-12, 9.6D-13, -9.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.010691 3 Br d 0 240 1.010691 6 Br d 0 + 91 0.993366 3 Br d 0 235 -0.993366 6 Br d 0 + 89 -0.900932 3 Br d -2 94 0.900144 3 Br d -2 + 233 0.900932 6 Br d -2 238 -0.900144 6 Br d -2 + 144 0.549460 4 Br d 0 336 -0.549460 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.054504D+00 Symmetry=a1g + MO Center= 6.3D-12, 2.0D-12, -4.6D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.832768 3 Br d 0 139 -0.832768 4 Br d 0 + 187 -0.832768 5 Br d 0 235 -0.832768 6 Br d 0 + 283 -0.832768 7 Br d 0 331 -0.832768 8 Br d 0 + 96 0.818755 3 Br d 0 144 0.818755 4 Br d 0 + 192 0.818755 5 Br d 0 240 0.818755 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.059329D+00 Symmetry=eg + MO Center= -1.6D-12, -3.7D-12, 5.1D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.735329 4 Br d 2 333 0.735329 8 Br d 2 + 146 -0.719879 4 Br d 2 338 -0.719879 8 Br d 2 + 144 -0.613999 4 Br d 0 336 -0.613999 8 Br d 0 + 12 0.605077 1 C px 43 -0.605077 2 C px + 145 -0.589174 4 Br d 1 337 -0.589174 8 Br d 1 + + Vector 319 Occ=0.000000D+00 E= 4.059329D+00 Symmetry=eg + MO Center= -1.1D-12, 3.0D-12, -6.6D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.891453 3 Br d -2 233 0.891453 6 Br d -2 + 94 -0.873992 3 Br d -2 238 -0.873992 6 Br d -2 + 96 0.636795 3 Br d 0 240 0.636795 6 Br d 0 + 13 -0.605077 1 C py 44 0.605077 2 C py + 91 -0.589189 3 Br d 0 235 -0.589189 6 Br d 0 + + Vector 320 Occ=0.000000D+00 E= 4.071995D+00 Symmetry=a2u + MO Center= 6.1D-12, 1.4D-12, 4.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.272342 1 C s 36 -9.272342 2 C s + 14 -3.550478 1 C pz 45 -3.550478 2 C pz + 96 -0.824395 3 Br d 0 144 -0.824395 4 Br d 0 + 192 -0.824395 5 Br d 0 240 0.824395 6 Br d 0 + 288 0.824395 7 Br d 0 336 0.824395 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077070D+00 Symmetry=a2g + MO Center= -5.6D-12, -9.1D-13, 1.9D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.861026 4 Br d -1 193 0.861026 5 Br d 1 + 289 0.861026 7 Br d 1 335 -0.861026 8 Br d -1 + 138 0.825071 4 Br d -1 188 -0.825071 5 Br d 1 + 284 -0.825071 7 Br d 1 330 0.825071 8 Br d -1 + 98 0.703470 3 Br d 2 242 0.703470 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.092900D+00 Symmetry=eu + MO Center= 4.0D-12, 2.8D-12, 1.5D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.258705 5 Br d 1 289 1.258705 7 Br d 1 + 188 1.212313 5 Br d 1 284 -1.212313 7 Br d 1 + 143 -1.193141 4 Br d -1 335 1.193141 8 Br d -1 + 138 1.150388 4 Br d -1 330 -1.150388 8 Br d -1 + 198 0.478986 5 Br d 1 294 -0.478986 7 Br d 1 + + Vector 323 Occ=0.000000D+00 E= 4.092900D+00 Symmetry=eu + MO Center= 2.9D-12, -1.7D-12, 5.1D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.022136 3 Br d 1 241 -1.022136 6 Br d 1 + 95 -1.008476 3 Br d -1 239 1.008476 6 Br d -1 + 92 -0.981898 3 Br d 1 236 0.981898 6 Br d 1 + 90 0.965764 3 Br d -1 234 -0.965764 6 Br d -1 + 143 -0.712287 4 Br d -1 335 0.712287 8 Br d -1 + + Vector 324 Occ=0.000000D+00 E= 4.169905D+00 Symmetry=a1u + MO Center= -1.7D-12, -1.1D-12, -9.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.144058 3 Br d 2 242 1.144058 6 Br d 2 + 93 1.045734 3 Br d 2 237 -1.045734 6 Br d 2 + 142 -0.990783 4 Br d -2 190 0.990783 5 Br d -2 + 286 -0.990783 7 Br d -2 334 0.990783 8 Br d -2 + 137 0.905633 4 Br d -2 185 -0.905633 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.218712D+00 Symmetry=eg + MO Center= -7.7D-13, 1.1D-12, -6.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -1.037734 5 Br d -2 286 -1.037734 7 Br d -2 + 185 0.943548 5 Br d -2 281 0.943548 7 Br d -2 + 144 -0.823307 4 Br d 0 336 -0.823307 8 Br d 0 + 12 -0.804946 1 C px 43 0.804946 2 C px + 98 -0.746605 3 Br d 2 242 -0.746605 6 Br d 2 + + Vector 326 Occ=0.000000D+00 E= 4.218712D+00 Symmetry=eg + MO Center= 7.1D-13, -6.8D-13, -8.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.995685 4 Br d -2 334 -0.995685 8 Br d -2 + 98 0.936033 3 Br d 2 242 0.936033 6 Br d 2 + 137 0.900269 4 Br d -2 329 0.900269 8 Br d -2 + 192 -0.874523 5 Br d 0 288 -0.874523 7 Br d 0 + 93 -0.854133 3 Br d 2 237 -0.854133 6 Br d 2 + + Vector 327 Occ=0.000000D+00 E= 4.229641D+00 Symmetry=eu + MO Center= -2.4D-12, -1.2D-12, 6.7D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.795940 1 C px 43 0.795940 2 C px + 96 -0.770907 3 Br d 0 240 0.770907 6 Br d 0 + 190 0.766844 5 Br d -2 286 -0.766844 7 Br d -2 + 13 -0.719595 1 C py 44 -0.719595 2 C py + 142 0.710563 4 Br d -2 185 -0.711945 5 Br d -2 + + Vector 328 Occ=0.000000D+00 E= 4.229641D+00 Symmetry=eu + MO Center= -1.4D-12, -6.5D-13, 8.0D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.061228 3 Br d 2 242 1.061228 6 Br d 2 + 93 0.967365 3 Br d 2 237 -0.967365 6 Br d 2 + 191 -0.835274 5 Br d -1 287 0.835274 7 Br d -1 + 186 0.812273 5 Br d -1 282 -0.812273 7 Br d -1 + 13 -0.795940 1 C py 44 -0.795940 2 C py + + Vector 329 Occ=0.000000D+00 E= 4.254487D+00 Symmetry=a2g + MO Center= 1.1D-12, 6.6D-13, 1.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.005656 3 Br d 2 242 1.005656 6 Br d 2 + 93 -0.886386 3 Br d 2 237 -0.886386 6 Br d 2 + 142 0.870923 4 Br d -2 190 -0.870923 5 Br d -2 + 286 -0.870923 7 Br d -2 334 0.870923 8 Br d -2 + 137 -0.767633 4 Br d -2 185 0.767633 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.274542D+00 Symmetry=a1g + MO Center= 5.4D-13, 1.9D-14, -4.5D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.737482 1 C pz 45 -1.737482 2 C pz + 145 0.856789 4 Br d 1 191 0.856789 5 Br d -1 + 287 0.856789 7 Br d -1 337 0.856789 8 Br d 1 + 140 -0.748692 4 Br d 1 186 -0.748692 5 Br d -1 + 282 -0.748692 7 Br d -1 332 -0.748692 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.295608D+00 Symmetry=a2u + MO Center= -1.4D-12, 5.6D-13, 4.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.467607 1 C pz 45 3.467607 2 C pz + 5 -3.017653 1 C s 36 3.017653 2 C s + 145 1.131217 4 Br d 1 191 1.131217 5 Br d -1 + 287 -1.131217 7 Br d -1 337 -1.131217 8 Br d 1 + 140 -0.988995 4 Br d 1 186 -0.988995 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.317940D+00 Symmetry=eg + MO Center= 2.5D-12, 1.1D-13, -4.3D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.507251 1 C px 43 -1.507251 2 C px + 23 0.968150 1 C d 1 54 0.968150 2 C d 1 + 144 -0.948676 4 Br d 0 190 0.945791 5 Br d -2 + 286 0.945791 7 Br d -2 336 -0.948676 8 Br d 0 + 185 -0.879448 5 Br d -2 281 -0.879448 7 Br d -2 + + Vector 333 Occ=0.000000D+00 E= 4.317940D+00 Symmetry=eg + MO Center= 8.9D-13, 3.1D-13, -5.5D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.507251 1 C py 44 -1.507251 2 C py + 192 1.019490 5 Br d 0 288 1.019490 7 Br d 0 + 21 -0.968150 1 C d -1 52 -0.968150 2 C d -1 + 187 -0.902430 5 Br d 0 283 -0.902430 7 Br d 0 + 98 0.889485 3 Br d 2 242 0.889485 6 Br d 2 + + Vector 334 Occ=0.000000D+00 E= 4.334268D+00 Symmetry=eu + MO Center= 1.2D-12, 5.1D-13, 4.7D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.938291 5 Br d -2 286 -0.938291 7 Br d -2 + 142 0.907419 4 Br d -2 334 -0.907419 8 Br d -2 + 185 -0.862658 5 Br d -2 281 0.862658 7 Br d -2 + 96 0.858280 3 Br d 0 240 -0.858280 6 Br d 0 + 137 -0.836754 4 Br d -2 329 0.836754 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.334268D+00 Symmetry=eu + MO Center= 8.6D-13, 5.0D-13, 5.3D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.099726 3 Br d 2 242 -1.099726 6 Br d 2 + 93 -0.998112 3 Br d 2 237 0.998112 6 Br d 2 + 192 0.764915 5 Br d 0 288 -0.764915 7 Br d 0 + 144 -0.721669 4 Br d 0 187 -0.723415 5 Br d 0 + 283 0.723415 7 Br d 0 336 0.721669 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.554279D+00 Symmetry=a2u + MO Center= -2.7D-12, -9.0D-13, -4.2D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.709252 1 C s 35 -5.709252 2 C s + 3 -2.090014 1 C s 34 2.090014 2 C s + 5 -1.655931 1 C s 36 1.655931 2 C s + 68 -1.077580 3 Br s 116 -1.077580 4 Br s + 164 -1.077580 5 Br s 212 1.077580 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.631886D+00 Symmetry=eg + MO Center= -4.8D-12, -1.4D-13, -1.4D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.616517 4 Br s 308 2.616517 8 Br s + 12 -1.933920 1 C px 43 1.933920 2 C px + 126 -1.829142 4 Br px 164 -1.837964 5 Br s + 260 -1.837964 7 Br s 318 1.829142 8 Br px + 9 -1.685281 1 C px 40 1.685281 2 C px + + Vector 338 Occ=0.000000D+00 E= 4.631886D+00 Symmetry=eg + MO Center= 2.2D-12, -4.7D-12, -5.6D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.571796 3 Br s 212 2.571796 6 Br s + 164 -1.960144 5 Br s 260 -1.960144 7 Br s + 13 -1.933920 1 C py 44 1.933920 2 C py + 10 -1.685281 1 C py 41 1.685281 2 C py + 94 -1.546765 3 Br d -2 238 -1.546765 6 Br d -2 + + Vector 339 Occ=0.000000D+00 E= 4.657778D+00 Symmetry=eu + MO Center= 2.3D-12, 6.7D-12, 1.8D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.885319 4 Br s 308 -3.885319 8 Br s + 68 -2.804090 3 Br s 212 2.804090 6 Br s + 12 -2.744587 1 C px 43 -2.744587 2 C px + 126 -2.295772 4 Br px 318 -2.295772 8 Br px + 9 -2.089266 1 C px 40 -2.089266 2 C px + + Vector 340 Occ=0.000000D+00 E= 4.657778D+00 Symmetry=eu + MO Center= -4.6D-13, -2.8D-12, 1.8D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 3.862132 5 Br s 260 -3.862132 7 Br s + 68 -2.867438 3 Br s 212 2.867438 6 Br s + 13 2.744587 1 C py 44 2.744587 2 C py + 175 2.280821 5 Br py 271 2.280821 7 Br py + 10 2.089266 1 C py 41 2.089266 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.699663D+00 Symmetry=a2u + MO Center= -8.4D-14, -3.0D-13, -1.2D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.358595 1 C s 35 -14.358595 2 C s + 11 -10.673549 1 C pz 42 -10.673549 2 C pz + 22 4.397852 1 C d 0 53 -4.397852 2 C d 0 + 3 -3.035688 1 C s 34 3.035688 2 C s + 5 -2.446013 1 C s 36 2.446013 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.710380D+00 Symmetry=a1g + MO Center= 3.6D-12, 2.1D-12, 1.6D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.843798 1 C s 35 2.843798 2 C s + 5 2.719217 1 C s 36 2.719217 2 C s + 68 -2.279367 3 Br s 116 -2.279367 4 Br s + 164 -2.279367 5 Br s 212 -2.279367 6 Br s + 260 -2.279367 7 Br s 308 -2.279367 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.579233D+00 Symmetry=eg + MO Center= 3.0D-12, 9.9D-13, -8.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 2.810822 4 Br s 306 2.810822 8 Br s + 113 -1.900640 4 Br s 305 -1.900640 8 Br s + 115 -1.860929 4 Br s 307 -1.860929 8 Br s + 116 1.591030 4 Br s 308 1.591030 8 Br s + 66 -1.487815 3 Br s 210 -1.487815 6 Br s + + Vector 344 Occ=0.000000D+00 E= 7.579233D+00 Symmetry=eg + MO Center= 2.9D-15, 2.3D-15, -2.3D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.481819 5 Br s 258 -2.481819 7 Br s + 66 2.386668 3 Br s 210 2.386668 6 Br s + 161 1.678173 5 Br s 257 1.678173 7 Br s + 163 1.643110 5 Br s 259 1.643110 7 Br s + 65 -1.613833 3 Br s 209 -1.613833 6 Br s + + Vector 345 Occ=0.000000D+00 E= 7.605401D+00 Symmetry=a2u + MO Center= -3.6D-12, -8.3D-13, 1.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.830444 1 C s 36 -3.830444 2 C s + 66 -1.990183 3 Br s 114 -1.990183 4 Br s + 162 -1.990183 5 Br s 210 1.990183 6 Br s + 258 1.990183 7 Br s 306 1.990183 8 Br s + 4 -1.784550 1 C s 35 1.784550 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.665806D+00 Symmetry=a1g + MO Center= 2.4D-15, 4.4D-15, 8.5D-15, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.644306 1 C s 36 2.644306 2 C s + 66 -2.027730 3 Br s 114 -2.027730 4 Br s + 162 -2.027730 5 Br s 210 -2.027730 6 Br s + 258 -2.027730 7 Br s 306 -2.027730 8 Br s + 67 1.476890 3 Br s 68 -1.476809 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.703329D+00 Symmetry=eu + MO Center= 1.3D-14, 1.8D-14, 1.9D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859081 3 Br s 210 -2.859081 6 Br s + 67 -1.972158 3 Br s 211 1.972158 6 Br s + 65 -1.911967 3 Br s 209 1.911967 6 Br s + 68 1.661158 3 Br s 212 -1.661158 6 Br s + 114 -1.554360 4 Br s 306 1.554360 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.703329D+00 Symmetry=eu + MO Center= 6.1D-13, -1.8D-13, 8.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548101 5 Br s 258 2.548101 7 Br s + 114 2.403972 4 Br s 306 -2.403972 8 Br s + 163 1.757648 5 Br s 259 -1.757648 7 Br s + 161 1.704004 5 Br s 257 -1.704004 7 Br s + 115 -1.658230 4 Br s 307 1.658230 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203331D+01 Symmetry=a1g + MO Center= 2.3D-16, 3.4D-16, -3.1D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.292804 1 C s 35 2.292804 2 C s + 3 -1.579565 1 C s 34 -1.579565 2 C s + 2 1.248659 1 C s 33 1.248659 2 C s + 1 -0.984746 1 C s 32 -0.984746 2 C s + 5 -0.565122 1 C s 36 -0.565122 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.213020D+01 Symmetry=a2u + MO Center= 2.2D-16, -4.1D-16, -3.6D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.308359 1 C s 36 -3.308359 2 C s + 4 -3.004219 1 C s 35 3.004219 2 C s + 3 1.698813 1 C s 34 -1.698813 2 C s + 2 -1.252695 1 C s 33 1.252695 2 C s + 14 -1.031281 1 C pz 45 -1.031281 2 C pz + center of mass -------------- - x = 0.00000000 y = -0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 6457.303443931225 0.000000000000 0.000000000000 - 0.000000000000 6457.303443931225 -0.000000000000 - 0.000000000000 -0.000000000000 5663.302689290390 - + 6482.128319709382 -0.000000000000 -0.000000000000 + -0.000000000000 6482.128319709382 0.000000000000 + -0.000000000000 0.000000000000 5652.873273101122 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 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 -86.583757 -663.362809 -663.362809 1240.141861 - 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 -86.583757 -663.362809 -663.362809 1240.141861 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -89.228610 -840.153714 -840.153714 1591.078818 - - + + 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 -86.490355 -662.174199 -662.174199 1237.858043 + 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 -86.490355 -662.174199 -662.174199 1237.858043 + 2 0 1 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 0 2 -89.015678 -846.618432 -846.618432 1604.221187 + + General Information ------------------- SCF calculation type: DFT @@ -44091,19 +28825,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -44111,12 +28845,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44131,24 +28865,24 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - NWChem DFT Gradient Module -------------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + charge = 0.00 wavefunction = closed shell @@ -44161,27 +28895,27 @@ vdw 4 DOI 10.1002/jcc.21759 atom coordinates gradient x y z x y z - 1 C -0.000000 0.000000 1.465661 -0.000000 0.000000 -0.000834 - 2 C 0.000000 -0.000000 -1.465661 -0.000000 -0.000000 0.000834 - 3 Br -2.430111 2.430111 2.730167 -0.000262 0.000262 -0.000385 - 4 Br 3.319593 0.889482 2.730167 0.000358 0.000096 -0.000385 - 5 Br -0.889482 -3.319593 2.730167 -0.000096 -0.000358 -0.000385 - 6 Br 2.430111 -2.430111 -2.730167 0.000262 -0.000262 0.000385 - 7 Br 0.889482 3.319593 -2.730167 0.000096 0.000358 0.000385 - 8 Br -3.319593 -0.889482 -2.730167 -0.000358 -0.000096 0.000385 - + 1 C 0.000000 -0.000000 1.462523 -0.000000 0.000000 -0.002771 + 2 C -0.000000 0.000000 -1.462523 0.000000 -0.000000 0.002771 + 3 Br -2.427872 2.427872 2.741700 -0.000137 0.000137 0.000389 + 4 Br 3.316535 0.888663 2.741700 0.000187 0.000050 0.000389 + 5 Br -0.888663 -3.316535 2.741700 -0.000050 -0.000187 0.000389 + 6 Br 2.427872 -2.427872 -2.741700 0.000137 -0.000137 -0.000389 + 7 Br 0.888663 3.316535 -2.741700 0.000050 0.000187 -0.000389 + 8 Br -3.316535 -0.888663 -2.741700 -0.000187 -0.000050 -0.000389 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 3.31 | + | CPU | 0.02 | 93.56 | ---------------------------------------- - | WALL | 0.02 | 3.31 | + | WALL | 0.02 | 93.56 | ---------------------------------------- - no constraints, skipping 0.000000000000000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -15528.35053307 -2.9D-04 0.00199 0.00050 0.01031 0.01742 170.1 +@ 2 -15528.03121786 -6.7D-05 0.00160 0.00038 0.00925 0.01640 1424.8 @@ -44190,29 +28924,29 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.55119 -0.00199 - 2 Stretch 1 3 1.93782 0.00022 - 3 Stretch 1 4 1.93782 0.00022 - 4 Stretch 1 5 1.93782 0.00022 - 5 Stretch 2 6 1.93782 0.00022 - 6 Stretch 2 7 1.93782 0.00022 - 7 Stretch 2 8 1.93782 0.00022 - 8 Bend 1 2 6 110.20072 -0.00046 - 9 Bend 1 2 7 110.20072 -0.00046 - 10 Bend 1 2 8 110.20072 -0.00046 - 11 Bend 2 1 3 110.20072 -0.00046 - 12 Bend 2 1 4 110.20072 -0.00046 - 13 Bend 2 1 5 110.20072 -0.00046 - 14 Bend 3 1 4 108.73197 0.00047 - 15 Bend 3 1 5 108.73197 0.00047 - 16 Bend 4 1 5 108.73197 0.00047 - 17 Bend 6 2 7 108.73197 0.00047 - 18 Bend 6 2 8 108.73197 0.00047 - 19 Bend 7 2 8 108.73197 0.00047 - 20 Torsion 3 1 2 6 -180.00000 -0.00000 + 1 Stretch 1 2 1.54787 -0.00160 + 2 Stretch 1 3 1.93894 0.00032 + 3 Stretch 1 4 1.93894 0.00032 + 4 Stretch 1 5 1.93894 0.00032 + 5 Stretch 2 6 1.93894 0.00032 + 6 Stretch 2 7 1.93894 0.00032 + 7 Stretch 2 8 1.93894 0.00032 + 8 Bend 1 2 6 110.43311 0.00028 + 9 Bend 1 2 7 110.43311 0.00028 + 10 Bend 1 2 8 110.43311 0.00028 + 11 Bend 2 1 3 110.43311 0.00028 + 12 Bend 2 1 4 110.43311 0.00028 + 13 Bend 2 1 5 110.43311 0.00028 + 14 Bend 3 1 4 108.49244 -0.00029 + 15 Bend 3 1 5 108.49244 -0.00029 + 16 Bend 4 1 5 108.49244 -0.00029 + 17 Bend 6 2 7 108.49244 -0.00029 + 18 Bend 6 2 8 108.49244 -0.00029 + 19 Bend 7 2 8 108.49244 -0.00029 + 20 Torsion 3 1 2 6 180.00000 -0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 @@ -44221,116 +28955,116 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 0.00000 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - + + 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 ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 0.00000000 0.77755632 - 2 C 6.0000 0.00000000 -0.00000000 -0.77755632 - 3 Br 35.0000 -1.28424195 1.28424195 1.45059436 - 4 Br 35.0000 1.75430712 0.47006518 1.45059436 - 5 Br 35.0000 -0.47006518 -1.75430712 1.45059436 - 6 Br 35.0000 1.28424195 -1.28424195 -1.45059436 - 7 Br 35.0000 0.47006518 1.75430712 -1.45059436 - 8 Br 35.0000 -1.75430712 -0.47006518 -1.45059436 - + 1 C 6.0000 0.00000000 -0.00000000 0.77575994 + 2 C 6.0000 -0.00000000 0.00000000 -0.77575994 + 3 Br 35.0000 -1.28493679 1.28493679 1.44982060 + 4 Br 35.0000 1.75525629 0.47031951 1.44982060 + 5 Br 35.0000 -0.47031951 -1.75525629 1.44982060 + 6 Br 35.0000 1.28493679 -1.28493679 -1.44982060 + 7 Br 35.0000 0.47031951 1.75525629 -1.44982060 + 8 Br 35.0000 -1.75525629 -0.47031951 -1.44982060 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3379.5391278314 + + Effective nuclear repulsion energy (a.u.) 3378.9937004964 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - + -0.0000000000 -0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55511 - 2 Stretch 1 3 1.93689 - 3 Stretch 1 4 1.93689 - 4 Stretch 1 5 1.93689 - 5 Stretch 2 6 1.93689 - 6 Stretch 2 7 1.93689 - 7 Stretch 2 8 1.93689 - 8 Bend 1 2 6 110.33352 - 9 Bend 1 2 7 110.33352 - 10 Bend 1 2 8 110.33352 - 11 Bend 2 1 3 110.33352 - 12 Bend 2 1 4 110.33352 - 13 Bend 2 1 5 110.33352 - 14 Bend 3 1 4 108.59533 - 15 Bend 3 1 5 108.59533 - 16 Bend 4 1 5 108.59533 - 17 Bend 6 2 7 108.59533 - 18 Bend 6 2 8 108.59533 - 19 Bend 7 2 8 108.59533 + 1 Stretch 1 2 1.55152 + 2 Stretch 1 3 1.93816 + 3 Stretch 1 4 1.93816 + 4 Stretch 1 5 1.93816 + 5 Stretch 2 6 1.93816 + 6 Stretch 2 7 1.93816 + 7 Stretch 2 8 1.93816 + 8 Bend 1 2 6 110.35177 + 9 Bend 1 2 7 110.35177 + 10 Bend 1 2 8 110.35177 + 11 Bend 2 1 3 110.35177 + 12 Bend 2 1 4 110.35177 + 13 Bend 2 1 5 110.35177 + 14 Bend 3 1 4 108.57650 + 15 Bend 3 1 5 108.57650 + 16 Bend 4 1 5 108.57650 + 17 Bend 6 2 7 108.57650 + 18 Bend 6 2 8 108.57650 + 19 Bend 7 2 8 108.57650 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 @@ -44340,11 +29074,11 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -44358,19 +29092,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -44378,12 +29112,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44398,88 +29132,88 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 -0.00000000 0.00000000 0.77755632 - 2 C 6.0000 0.00000000 -0.00000000 -0.77755632 - 3 Br 35.0000 -1.28424195 1.28424195 1.45059436 - 4 Br 35.0000 1.75430712 0.47006518 1.45059436 - 5 Br 35.0000 -0.47006518 -1.75430712 1.45059436 - 6 Br 35.0000 1.28424195 -1.28424195 -1.45059436 - 7 Br 35.0000 0.47006518 1.75430712 -1.45059436 - 8 Br 35.0000 -1.75430712 -0.47006518 -1.45059436 - + 1 C 6.0000 0.00000000 -0.00000000 0.77575994 + 2 C 6.0000 -0.00000000 0.00000000 -0.77575994 + 3 Br 35.0000 -1.28493679 1.28493679 1.44982060 + 4 Br 35.0000 1.75525629 0.47031951 1.44982060 + 5 Br 35.0000 -0.47031951 -1.75525629 1.44982060 + 6 Br 35.0000 1.28493679 -1.28493679 -1.44982060 + 7 Br 35.0000 0.47031951 1.75525629 -1.44982060 + 8 Br 35.0000 -1.75525629 -0.47031951 -1.44982060 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3379.5391278314 + + Effective nuclear repulsion energy (a.u.) 3378.9937004964 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 -0.0000000000 -0.0000000000 - + -0.0000000000 -0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55511 - 2 Stretch 1 3 1.93689 - 3 Stretch 1 4 1.93689 - 4 Stretch 1 5 1.93689 - 5 Stretch 2 6 1.93689 - 6 Stretch 2 7 1.93689 - 7 Stretch 2 8 1.93689 - 8 Bend 1 2 6 110.33352 - 9 Bend 1 2 7 110.33352 - 10 Bend 1 2 8 110.33352 - 11 Bend 2 1 3 110.33352 - 12 Bend 2 1 4 110.33352 - 13 Bend 2 1 5 110.33352 - 14 Bend 3 1 4 108.59533 - 15 Bend 3 1 5 108.59533 - 16 Bend 4 1 5 108.59533 - 17 Bend 6 2 7 108.59533 - 18 Bend 6 2 8 108.59533 - 19 Bend 7 2 8 108.59533 + 1 Stretch 1 2 1.55152 + 2 Stretch 1 3 1.93816 + 3 Stretch 1 4 1.93816 + 4 Stretch 1 5 1.93816 + 5 Stretch 2 6 1.93816 + 6 Stretch 2 7 1.93816 + 7 Stretch 2 8 1.93816 + 8 Bend 1 2 6 110.35177 + 9 Bend 1 2 7 110.35177 + 10 Bend 1 2 8 110.35177 + 11 Bend 2 1 3 110.35177 + 12 Bend 2 1 4 110.35177 + 13 Bend 2 1 5 110.35177 + 14 Bend 3 1 4 108.57650 + 15 Bend 3 1 5 108.57650 + 16 Bend 4 1 5 108.57650 + 17 Bend 6 2 7 108.57650 + 18 Bend 6 2 8 108.57650 + 19 Bend 7 2 8 108.57650 20 Torsion 3 1 2 6 180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 @@ -44489,7 +29223,7 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -44498,42 +29232,42 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016766358653 + vdW contrib : -0.016765363706 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu 66 eu 67 eg 68 eg 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -44541,50 +29275,46 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 170.6 - Time prior to 1st pass: 170.6 - !! scf_movecs_sym_adapt: 7 vectors were symmetry contaminated + Time after variat. SCF: 1425.9 + Time prior to 1st pass: 1425.9 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 - Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3505267768 -1.89D+04 2.82D-05 1.19D-04 173.8 - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3505451645 -1.84D-05 6.59D-06 1.36D-05 177.2 - - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3505458805 -7.16D-07 4.35D-06 8.37D-06 180.8 + d= 0,ls=0.0,diis 1 -15528.0312263494 -1.89D+04 2.10D-05 7.69D-05 1444.5 + d= 0,ls=0.0,diis 2 -15528.0312341616 -7.81D-06 5.85D-06 1.57D-06 1463.1 + d= 0,ls=0.0,diis 3 -15528.0312342013 -3.97D-08 2.73D-06 1.94D-06 1481.9 + d= 0,ls=0.0,diis 4 -15528.0312343686 -1.67D-07 1.23D-06 6.10D-07 1500.5 + d= 0,ls=0.0,diis 5 -15528.0312344398 -7.12D-08 4.24D-07 3.01D-08 1518.9 + d= 0,ls=0.0,diis 6 -15528.0312344431 -3.26D-09 6.78D-08 6.25D-10 1537.5 - Total DFT energy = -15528.350545880505 - One electron energy = -28351.901703368960 - Coulomb energy = 10009.960060417536 - Exchange-Corr. energy = -565.931264401854 - Nuclear repulsion energy = 3379.539127831428 + Total DFT energy = -15528.031234443095 + One electron energy = -28348.783593955832 + Coulomb energy = 10007.650548218751 + Exchange-Corr. energy = -565.875123838757 + Nuclear repulsion energy = 3378.993700496447 - Dispersion correction = -0.016766358653 + Dispersion correction = -0.016765363706 - Numeric. integr. density = 222.000000386154 + Numeric. integr. density = 222.000000748817 + + Total iterative time = 111.5s - Total iterative time = 10.3s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -44593,5646 +29323,3496 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= -1.7D-16, -1.2D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479897 5 Br s 415 -0.479897 7 Br s - 190 -0.383445 4 Br s 490 0.383445 8 Br s - 115 -0.096452 3 Br s 340 0.096452 6 Br s - 267 0.084350 5 Br s 417 -0.084350 7 Br s - 192 -0.067397 4 Br s 492 0.067397 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= -1.4D-16, -2.2D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498451 3 Br s 340 -0.498451 6 Br s - 190 -0.332755 4 Br s 490 0.332755 8 Br s - 265 -0.165696 5 Br s 415 0.165696 7 Br s - 117 0.087611 3 Br s 342 -0.087611 6 Br s - 192 -0.058488 4 Br s 492 0.058488 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= 0.0D+00, 2.2D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.507697 3 Br s 340 0.507697 6 Br s - 190 -0.253238 4 Br s 265 -0.254459 5 Br s - 415 -0.254459 7 Br s 490 -0.253238 8 Br s - 117 0.089236 3 Br s 342 0.089236 6 Br s - 192 -0.044511 4 Br s 267 -0.044726 5 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= 5.6D-17, 4.0D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.440031 4 Br s 265 -0.439326 5 Br s - 415 -0.439326 7 Br s 490 0.440031 8 Br s - 192 0.077343 4 Br s 267 -0.077219 5 Br s - 417 -0.077219 7 Br s 492 0.077343 8 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a2u - MO Center= 9.7D-17, -3.3D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a1g - MO Center= 4.2D-17, 0.0D+00, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eg - MO Center= 0.0D+00, -8.3D-17, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.314277 4 Br s 494 0.314277 8 Br s - 269 -0.236915 5 Br s 419 -0.236915 7 Br s - 193 0.228730 4 Br s 493 0.228730 8 Br s - 268 -0.172426 5 Br s 418 -0.172426 7 Br s - 190 -0.153977 4 Br s 490 -0.153977 8 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eg - MO Center= -1.1D-16, -1.1D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.318231 3 Br s 344 0.318231 6 Br s - 118 0.231607 3 Br s 343 0.231607 6 Br s - 269 -0.226113 5 Br s 419 -0.226113 7 Br s - 268 -0.164564 5 Br s 418 -0.164564 7 Br s - 115 -0.155914 3 Br s 340 -0.155914 6 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eu - MO Center= -1.1D-09, 7.3D-10, -6.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321532 3 Br s 344 -0.321532 6 Br s - 118 0.234021 3 Br s 343 -0.234021 6 Br s - 194 -0.214614 4 Br s 494 0.214614 8 Br s - 115 -0.157536 3 Br s 340 0.157536 6 Br s - 193 -0.156203 4 Br s 493 0.156203 8 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eu - MO Center= 3.3D-16, -6.2D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309544 5 Br s 419 -0.309544 7 Br s - 194 -0.247366 4 Br s 494 0.247366 8 Br s - 268 0.225296 5 Br s 418 -0.225296 7 Br s - 193 -0.180041 4 Br s 493 0.180041 8 Br s - 265 -0.151663 5 Br s 415 0.151663 7 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=a2u - MO Center= -2.1D-16, 3.9D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=a1g - MO Center= 1.1D-09, -7.3D-10, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=a2u - MO Center= 2.6D-16, -2.8D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366880 4 Br px 277 -0.366880 5 Br py - 427 -0.366880 7 Br py 501 0.366880 8 Br px - 126 -0.268575 3 Br px 127 0.268575 3 Br py - 351 -0.268575 6 Br px 352 0.268575 6 Br py - 128 0.147273 3 Br pz 203 0.147273 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=a1g - MO Center= 1.4D-16, 0.0D+00, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366880 4 Br px 277 -0.366880 5 Br py - 427 0.366880 7 Br py 501 -0.366880 8 Br px - 126 -0.268575 3 Br px 127 0.268575 3 Br py - 351 0.268575 6 Br px 352 -0.268575 6 Br py - 128 0.147273 3 Br pz 203 0.147273 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eg - MO Center= -5.6D-17, -3.9D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.400202 5 Br py 427 -0.400202 7 Br py - 126 -0.355830 3 Br px 127 0.355830 3 Br py - 351 0.355830 6 Br px 352 -0.355830 6 Br py - 128 0.195120 3 Br pz 353 -0.195120 6 Br pz - 278 -0.160650 5 Br pz 428 0.160650 7 Br pz - - Vector 16 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eg - MO Center= -1.1D-16, -2.8D-17, -5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.511691 4 Br px 501 -0.511691 8 Br px - 277 0.330211 5 Br py 427 -0.330211 7 Br py - 203 0.205404 4 Br pz 503 -0.205404 8 Br pz - 202 0.137107 4 Br py 502 -0.137107 8 Br py - 126 0.132852 3 Br px 127 -0.132853 3 Br py - - Vector 17 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eu - MO Center= 2.2D-16, -4.9D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.489979 5 Br py 427 0.489979 7 Br py - 201 0.392778 4 Br px 501 0.392778 8 Br px - 278 -0.196688 5 Br pz 428 -0.196688 7 Br pz - 203 0.157670 4 Br pz 503 0.157670 8 Br pz - 276 0.131289 5 Br px 426 0.131289 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eu - MO Center= 1.4D-16, -5.6D-17, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.373097 3 Br px 127 -0.373097 3 Br py - 351 0.373097 6 Br px 352 -0.373097 6 Br py - 201 0.339008 4 Br px 501 0.339008 8 Br px - 128 -0.204589 3 Br pz 353 -0.204589 6 Br pz - 277 -0.170652 5 Br py 427 -0.170652 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=a1g - MO Center= -2.8D-17, -6.1D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379834 3 Br pz 203 0.379834 4 Br pz - 278 0.379834 5 Br pz 353 -0.379834 6 Br pz - 428 -0.379834 7 Br pz 503 -0.379834 8 Br pz - 201 -0.142260 4 Br px 277 0.142260 5 Br py - 427 -0.142260 7 Br py 501 0.142260 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=a2u - MO Center= -2.5D-16, 3.9D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379834 3 Br pz 203 0.379834 4 Br pz - 278 0.379834 5 Br pz 353 0.379834 6 Br pz - 428 0.379834 7 Br pz 503 0.379834 8 Br pz - 201 -0.142260 4 Br px 277 0.142260 5 Br py - 427 0.142260 7 Br py 501 -0.142260 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eg - MO Center= 6.7D-16, 2.5D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.528014 4 Br pz 503 -0.528014 8 Br pz - 278 -0.349514 5 Br pz 428 0.349514 7 Br pz - 201 -0.197758 4 Br px 501 0.197758 8 Br px - 128 -0.178500 3 Br pz 353 0.178500 6 Br pz - 277 -0.130903 5 Br py 427 0.130903 7 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eg - MO Center= 5.6D-17, -2.2D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.506641 3 Br pz 353 -0.506641 6 Br pz - 278 -0.407906 5 Br pz 428 0.407906 7 Br pz - 277 -0.152775 5 Br py 427 0.152775 7 Br py - 126 0.138908 3 Br px 127 -0.138910 3 Br py - 351 -0.138908 6 Br px 352 0.138910 6 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eu - MO Center= -2.8D-16, 4.7D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.507732 5 Br pz 428 0.507732 7 Br pz - 203 -0.405744 4 Br pz 503 -0.405744 8 Br pz - 277 0.190161 5 Br py 427 0.190161 7 Br py - 201 0.151963 4 Br px 501 0.151963 8 Br px - 128 -0.101988 3 Br pz 353 -0.101988 6 Br pz - - Vector 24 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eu - MO Center= -8.3D-17, 3.9D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527395 3 Br pz 353 0.527395 6 Br pz - 203 -0.352022 4 Br pz 503 -0.352022 8 Br pz - 278 -0.175373 5 Br pz 428 -0.175373 7 Br pz - 126 0.144600 3 Br px 127 -0.144599 3 Br py - 351 0.144600 6 Br px 352 -0.144599 6 Br py - - Vector 25 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= -4.7D-16, 2.2D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.399904 3 Br px 127 0.399904 3 Br py - 351 0.399904 6 Br px 352 0.399904 6 Br py - 202 0.365091 4 Br py 502 0.365091 8 Br py - 276 0.181187 5 Br px 426 0.181187 7 Br px - 201 -0.097827 4 Br px 501 -0.097827 8 Br px - - Vector 26 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= 5.6D-17, -3.7D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.526180 5 Br px 426 0.526180 7 Br px - 202 -0.420003 4 Br py 502 -0.420003 8 Br py - 277 -0.140989 5 Br py 427 -0.140989 7 Br py - 201 0.112538 4 Br px 501 0.112538 8 Br px - 126 0.077726 3 Br px 127 0.077728 3 Br py - - Vector 27 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= -2.2D-16, -2.2D-16, -2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.445982 5 Br px 426 -0.445982 7 Br px - 126 0.374264 3 Br px 127 0.374265 3 Br py - 351 -0.374264 6 Br px 352 -0.374265 6 Br py - 277 -0.119501 5 Br py 427 0.119501 7 Br py - 202 0.065272 4 Br py 502 -0.065272 8 Br py - - Vector 28 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= 1.1D-16, -1.7D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.552661 4 Br py 502 -0.552661 8 Br py - 276 -0.332858 5 Br px 426 0.332858 7 Br px - 126 0.160908 3 Br px 127 0.160906 3 Br py - 351 -0.160908 6 Br px 352 -0.160906 6 Br py - 201 -0.148085 4 Br px 501 0.148085 8 Br px - - Vector 29 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a2g - MO Center= 3.6D-16, 3.3D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a1u - MO Center= -9.7D-17, 3.3D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049427D+01 Symmetry=a1g - MO Center= 1.7D-21, -6.8D-21, -2.0D-17, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390750 1 C s 58 0.390750 2 C s - 3 0.256655 1 C s 60 0.256655 2 C s - 4 0.130524 1 C s 61 0.130524 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049405D+01 Symmetry=a2u - MO Center= -3.1D-19, 4.8D-19, 1.5D-16, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390782 1 C s 58 -0.390782 2 C s - 3 0.256702 1 C s 60 -0.256702 2 C s - 4 0.130539 1 C s 61 -0.130539 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831164D+00 Symmetry=eg - MO Center= -2.7D-10, -4.3D-11, 1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.393526 3 Br s 346 0.393526 6 Br s - 122 0.311839 3 Br s 347 0.311839 6 Br s - 119 -0.292632 3 Br s 344 -0.292632 6 Br s - 196 -0.234152 4 Br s 496 -0.234152 8 Br s - 197 -0.185548 4 Br s 497 -0.185548 8 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831164D+00 Symmetry=eg - MO Center= -1.7D-16, -2.6D-16, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.362390 5 Br s 421 0.362390 7 Br s - 196 -0.319217 4 Br s 496 -0.319217 8 Br s - 272 0.287166 5 Br s 422 0.287166 7 Br s - 269 -0.269479 5 Br s 419 -0.269479 7 Br s - 197 -0.252955 4 Br s 497 -0.252955 8 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831163D+00 Symmetry=eu - MO Center= 2.3D-10, 1.2D-10, -3.3D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374347 5 Br s 421 -0.374347 7 Br s - 196 -0.299152 4 Br s 496 0.299152 8 Br s - 272 0.296294 5 Br s 422 -0.296294 7 Br s - 269 -0.278217 5 Br s 419 0.278217 7 Br s - 197 -0.236778 4 Br s 497 0.236778 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831163D+00 Symmetry=eu - MO Center= 3.8D-11, -7.2D-11, -1.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388845 3 Br s 346 -0.388845 6 Br s - 122 0.307769 3 Br s 347 -0.307769 6 Br s - 119 -0.288992 3 Br s 344 0.288992 6 Br s - 196 -0.259544 4 Br s 496 0.259544 8 Br s - 197 -0.205428 4 Br s 497 0.205428 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831161D+00 Symmetry=a2u - MO Center= 5.2D-12, -4.2D-12, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279891 3 Br s 196 0.279891 4 Br s - 271 0.279891 5 Br s 346 -0.279891 6 Br s - 421 -0.279891 7 Br s 496 -0.279891 8 Br s - 122 0.221884 3 Br s 197 0.221884 4 Br s - 272 0.221884 5 Br s 347 -0.221884 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831159D+00 Symmetry=a1g - MO Center= -8.2D-16, 1.1D-16, 6.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279695 3 Br s 196 0.279695 4 Br s - 271 0.279695 5 Br s 346 0.279695 6 Br s - 421 0.279695 7 Br s 496 0.279695 8 Br s - 122 0.222182 3 Br s 197 0.222182 4 Br s - 272 0.222182 5 Br s 347 0.222182 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641539D+00 Symmetry=eg - MO Center= 1.1D-16, 1.5D-16, 2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.291212 5 Br py 430 -0.291212 7 Br py - 204 0.286375 4 Br px 504 -0.286375 8 Br px - 277 -0.183282 5 Br py 427 0.183282 7 Br py - 201 -0.180237 4 Br px 501 0.180237 8 Br px - 283 0.177762 5 Br py 433 -0.177762 7 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641539D+00 Symmetry=eg - MO Center= -2.6D-10, -2.6D-10, 1.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.244116 3 Br px 130 -0.244116 3 Br py - 354 -0.244116 6 Br px 355 0.244116 6 Br py - 204 0.170921 4 Br px 504 -0.170921 8 Br px - 280 -0.162543 5 Br py 430 0.162543 7 Br py - 126 -0.153641 3 Br px 127 0.153641 3 Br py - - Vector 41 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eu - MO Center= 3.2D-10, 2.1D-10, -1.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.315229 5 Br py 430 0.315229 7 Br py - 204 0.251909 4 Br px 504 0.251909 8 Br px - 277 -0.198398 5 Br py 427 -0.198398 7 Br py - 283 0.192426 5 Br py 433 0.192426 7 Br py - 201 -0.158546 4 Br px 501 -0.158546 8 Br px - - Vector 42 Occ=2.000000D+00 E=-6.641538D+00 Symmetry=eu - MO Center= 7.5D-13, -1.1D-12, -2.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239701 3 Br px 130 -0.239701 3 Br py - 354 0.239701 6 Br px 355 -0.239701 6 Br py - 204 0.218556 4 Br px 504 0.218556 8 Br px - 126 -0.150862 3 Br px 127 0.150862 3 Br py - 351 -0.150862 6 Br px 352 0.150862 6 Br py - - Vector 43 Occ=2.000000D+00 E=-6.641537D+00 Symmetry=a2u - MO Center= -5.8D-11, 5.6D-11, -2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235812 4 Br px 280 -0.235812 5 Br py - 430 -0.235812 7 Br py 504 0.235812 8 Br px - 129 -0.172626 3 Br px 130 0.172626 3 Br py - 354 -0.172626 6 Br px 355 0.172626 6 Br py - 201 -0.148421 4 Br px 277 0.148421 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641537D+00 Symmetry=a1g - MO Center= 2.8D-17, -1.3D-15, 3.9D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235817 4 Br px 280 -0.235817 5 Br py - 430 0.235817 7 Br py 504 -0.235817 8 Br px - 129 -0.172630 3 Br px 130 0.172630 3 Br py - 354 0.172630 6 Br px 355 -0.172630 6 Br py - 201 -0.148422 4 Br px 277 0.148422 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628874D+00 Symmetry=eg - MO Center= -7.6D-10, 4.7D-10, -1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.325866 5 Br pz 431 -0.325866 7 Br pz - 206 -0.263081 4 Br pz 506 0.263081 8 Br pz - 278 -0.204946 5 Br pz 428 0.204946 7 Br pz - 284 0.198791 5 Br pz 434 -0.198791 7 Br pz - 203 0.165459 4 Br pz 503 -0.165459 8 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628874D+00 Symmetry=eg - MO Center= -6.9D-10, -2.4D-10, 9.4D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.340029 3 Br pz 356 -0.340029 6 Br pz - 206 -0.224388 4 Br pz 506 0.224388 8 Br pz - 128 -0.213853 3 Br pz 353 0.213853 6 Br pz - 134 0.207431 3 Br pz 359 -0.207431 6 Br pz - 203 0.141123 4 Br pz 503 -0.141123 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628873D+00 Symmetry=eu - MO Center= 4.9D-10, 2.2D-10, 7.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339488 3 Br pz 356 0.339488 6 Br pz - 206 -0.226599 4 Br pz 506 -0.226599 8 Br pz - 128 -0.213513 3 Br pz 353 -0.213513 6 Br pz - 134 0.207101 3 Br pz 359 0.207101 6 Br pz - 203 0.142514 4 Br pz 503 0.142514 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628873D+00 Symmetry=eu - MO Center= 9.2D-10, -3.7D-10, 1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.326831 5 Br pz 431 0.326831 7 Br pz - 206 -0.261180 4 Br pz 506 -0.261180 8 Br pz - 278 -0.205553 5 Br pz 428 -0.205553 7 Br pz - 284 0.199380 5 Br pz 434 0.199380 7 Br pz - 203 0.164263 4 Br pz 503 0.164263 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628873D+00 Symmetry=a2u - MO Center= 3.4D-11, -6.7D-11, 3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244507 3 Br pz 206 0.244507 4 Br pz - 281 0.244507 5 Br pz 356 0.244507 6 Br pz - 431 0.244507 7 Br pz 506 0.244507 8 Br pz - 128 -0.153774 3 Br pz 203 -0.153774 4 Br pz - 278 -0.153774 5 Br pz 353 -0.153774 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628872D+00 Symmetry=a1g - MO Center= -1.1D-16, 2.2D-16, 0.0D+00, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244499 3 Br pz 206 0.244499 4 Br pz - 281 0.244499 5 Br pz 356 -0.244499 6 Br pz - 431 -0.244499 7 Br pz 506 -0.244499 8 Br pz - 128 -0.153774 3 Br pz 203 -0.153774 4 Br pz - 278 -0.153774 5 Br pz 353 0.153774 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628709D+00 Symmetry=a2g - MO Center= -4.2D-17, -1.7D-16, 1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253363 4 Br py 279 0.253363 5 Br px - 429 -0.253363 7 Br px 505 -0.253363 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628709D+00 Symmetry=a1u - MO Center= -3.2D-16, -2.8D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253356 4 Br py 279 0.253356 5 Br px - 429 0.253356 7 Br px 505 0.253356 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159342 4 Br py 276 -0.159342 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628708D+00 Symmetry=eu - MO Center= -8.0D-10, -6.1D-11, -4.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.338529 5 Br px 429 0.338529 7 Br px - 205 -0.270881 4 Br py 505 -0.270881 8 Br py - 276 -0.212908 5 Br px 426 -0.212908 7 Br px - 282 0.206515 5 Br px 432 0.206515 7 Br px - 202 0.170363 4 Br py 502 0.170363 8 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628708D+00 Symmetry=eu - MO Center= -6.7D-16, 2.2D-16, 3.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.257564 3 Br px 130 0.257599 3 Br py - 354 0.257564 6 Br px 355 0.257599 6 Br py - 205 0.234532 4 Br py 505 0.234532 8 Br py - 126 -0.161987 3 Br px 127 -0.162009 3 Br py - 351 -0.161987 6 Br px 352 -0.162009 6 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628708D+00 Symmetry=eg - MO Center= 6.9D-11, 2.6D-10, -3.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.338433 5 Br px 429 -0.338433 7 Br px - 276 -0.212850 5 Br px 426 0.212850 7 Br px - 282 0.206481 5 Br px 432 -0.206481 7 Br px - 129 0.198285 3 Br px 130 0.198562 3 Br py - 354 -0.198285 6 Br px 355 -0.198562 6 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628708D+00 Symmetry=eg - MO Center= 7.3D-10, -2.0D-10, 7.5D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.351886 4 Br py 505 -0.351886 8 Br py - 202 -0.221311 4 Br py 502 0.221311 8 Br py - 208 0.214689 4 Br py 508 -0.214689 8 Br py - 129 0.171699 3 Br px 130 0.171378 3 Br py - 354 -0.171699 6 Br px 355 -0.171378 6 Br py - - Vector 57 Occ=2.000000D+00 E=-2.722798D+00 Symmetry=a1g - MO Center= -4.4D-11, -1.4D-11, -1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.262907 3 Br d -2 372 0.262907 6 Br d -2 - 226 -0.227684 4 Br d 2 301 0.227684 5 Br d 2 - 451 0.227684 7 Br d 2 526 -0.227684 8 Br d 2 - 225 0.197769 4 Br d 1 298 0.197769 5 Br d -1 - 448 0.197769 7 Br d -1 525 0.197769 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722797D+00 Symmetry=a2u - MO Center= -4.6D-11, -1.0D-11, 1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263047 3 Br d -2 372 -0.263047 6 Br d -2 - 226 -0.227805 4 Br d 2 301 0.227805 5 Br d 2 - 451 -0.227805 7 Br d 2 526 0.227805 8 Br d 2 - 225 0.197385 4 Br d 1 298 0.197385 5 Br d -1 - 448 -0.197385 7 Br d -1 525 -0.197385 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722759D+00 Symmetry=eu - MO Center= -7.3D-10, 4.1D-10, -1.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.304157 5 Br d 2 451 -0.304157 7 Br d 2 - 298 0.265409 5 Br d -1 448 -0.265409 7 Br d -1 - 226 0.243320 4 Br d 2 526 -0.243320 8 Br d 2 - 225 -0.212140 4 Br d 1 525 0.212140 8 Br d 1 - 297 -0.175110 5 Br d -2 447 0.175110 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722759D+00 Symmetry=eu - MO Center= -3.3D-08, -6.6D-08, -7.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.364555 3 Br d -2 372 -0.364555 6 Br d -2 - 226 0.210234 4 Br d 2 526 -0.210234 8 Br d 2 - 148 -0.201847 3 Br d -1 150 -0.201732 3 Br d 1 - 373 0.201847 6 Br d -1 375 0.201732 6 Br d 1 - 225 -0.183905 4 Br d 1 525 0.183905 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722758D+00 Symmetry=eg - MO Center= 5.4D-08, 3.1D-08, 1.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.288162 5 Br d 2 451 0.288162 7 Br d 2 - 226 0.268436 4 Br d 2 526 0.268436 8 Br d 2 - 298 0.251469 5 Br d -1 448 0.251469 7 Br d -1 - 225 -0.234183 4 Br d 1 525 -0.234183 8 Br d 1 - 297 -0.165601 5 Br d -2 447 -0.165601 7 Br d -2 - - Vector 62 Occ=2.000000D+00 E=-2.722758D+00 Symmetry=eg - MO Center= -2.0D-08, 3.5D-08, 6.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.370568 3 Br d -2 372 0.370568 6 Br d -2 - 148 -0.205229 3 Br d -1 150 -0.205186 3 Br d 1 - 373 -0.205229 6 Br d -1 375 -0.205186 6 Br d 1 - 226 0.176990 4 Br d 2 526 0.176990 8 Br d 2 - 225 -0.155036 4 Br d 1 525 -0.155036 8 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719110D+00 Symmetry=a1g - MO Center= -9.5D-09, -4.6D-09, -3.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250213 4 Br d 1 298 0.250213 5 Br d -1 - 448 0.250213 7 Br d -1 525 0.250213 8 Br d 1 - 149 -0.204831 3 Br d 0 224 -0.204831 4 Br d 0 - 299 -0.204831 5 Br d 0 374 -0.204831 6 Br d 0 - 449 -0.204831 7 Br d 0 524 -0.204831 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719105D+00 Symmetry=a2u - MO Center= -1.5D-08, -7.2D-09, 3.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250529 4 Br d 1 298 0.250529 5 Br d -1 - 448 -0.250529 7 Br d -1 525 -0.250529 8 Br d 1 - 149 -0.204700 3 Br d 0 224 -0.204700 4 Br d 0 - 299 -0.204700 5 Br d 0 374 0.204700 6 Br d 0 - 449 0.204700 7 Br d 0 524 0.204700 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719095D+00 Symmetry=eu - MO Center= -2.8D-08, 2.6D-08, -4.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333160 5 Br d -1 448 -0.333160 7 Br d -1 - 299 -0.274207 5 Br d 0 449 0.274207 7 Br d 0 - 225 -0.265785 4 Br d 1 525 0.265785 8 Br d 1 - 224 0.219127 4 Br d 0 524 -0.219127 8 Br d 0 - 301 -0.138591 5 Br d 2 451 0.138591 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.719095D+00 Symmetry=eu - MO Center= -1.7D-08, -4.8D-08, -5.2D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.284827 3 Br d 0 374 -0.284827 6 Br d 0 - 148 0.253025 3 Br d -1 150 0.254217 3 Br d 1 - 373 -0.253025 6 Br d -1 375 -0.254217 6 Br d 1 - 225 0.232116 4 Br d 1 525 -0.232116 8 Br d 1 - 224 -0.190114 4 Br d 0 524 0.190114 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.719092D+00 Symmetry=eg - MO Center= 7.2D-08, 3.3D-08, 9.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.352384 4 Br d 1 525 0.352384 8 Br d 1 - 224 -0.289815 4 Br d 0 524 -0.289815 8 Br d 0 - 298 -0.173439 5 Br d -1 448 -0.173439 7 Br d -1 - 149 0.145366 3 Br d 0 374 0.145366 6 Br d 0 - 226 0.144459 4 Br d 2 299 0.144448 5 Br d 0 - - Vector 68 Occ=2.000000D+00 E=-2.719092D+00 Symmetry=eg - MO Center= -1.6D-09, 7.9D-10, 2.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.306752 5 Br d -1 448 0.306752 7 Br d -1 - 149 0.250722 3 Br d 0 299 -0.251252 5 Br d 0 - 374 0.250722 6 Br d 0 449 -0.251252 7 Br d 0 - 148 0.226629 3 Br d -1 373 0.226629 6 Br d -1 - 150 0.219698 3 Br d 1 375 0.219698 6 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.718971D+00 Symmetry=eu - MO Center= -4.9D-08, -3.0D-08, -2.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.453608 3 Br d 2 376 -0.453608 6 Br d 2 - 222 -0.264222 4 Br d -2 522 0.264222 8 Br d -2 - 226 0.147895 4 Br d 2 526 -0.147895 8 Br d 2 - 297 0.133151 5 Br d -2 447 -0.133151 7 Br d -2 - 150 0.125402 3 Br d 1 375 -0.125402 6 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.718971D+00 Symmetry=eu - MO Center= -1.0D-09, 3.2D-10, -1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377318 5 Br d -2 447 -0.377318 7 Br d -2 - 222 0.300474 4 Br d -2 522 -0.300474 8 Br d -2 - 301 0.219856 5 Br d 2 451 -0.219856 7 Br d 2 - 226 -0.177517 4 Br d 2 526 0.177517 8 Br d 2 - 300 0.164137 5 Br d 1 450 -0.164137 7 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.718969D+00 Symmetry=eg - MO Center= 3.8D-08, -9.0D-09, -3.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.389553 5 Br d -2 447 0.389553 7 Br d -2 - 151 0.318818 3 Br d 2 376 0.318818 6 Br d 2 - 301 0.222019 5 Br d 2 451 0.222019 7 Br d 2 - 300 0.166463 5 Br d 1 450 0.166463 7 Br d 1 - 222 0.107126 4 Br d -2 522 0.107126 8 Br d -2 - - Vector 72 Occ=2.000000D+00 E=-2.718969D+00 Symmetry=eg - MO Center= 7.4D-09, 3.9D-08, 5.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 222 0.385079 4 Br d -2 522 0.385079 8 Br d -2 - 151 -0.333666 3 Br d 2 376 -0.333666 6 Br d 2 - 226 -0.218900 4 Br d 2 526 -0.218900 8 Br d 2 - 223 0.164211 4 Br d -1 523 0.164211 8 Br d -1 - 150 -0.100757 3 Br d 1 375 -0.100757 6 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.718947D+00 Symmetry=a1u - MO Center= 1.4D-10, 2.4D-09, -2.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326794 3 Br d 2 376 -0.326794 6 Br d 2 - 222 0.283012 4 Br d -2 297 -0.283012 5 Br d -2 - 447 0.283012 7 Br d -2 522 -0.283012 8 Br d -2 - 226 -0.163397 4 Br d 2 301 -0.163397 5 Br d 2 - 451 0.163397 7 Br d 2 526 0.163397 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.718947D+00 Symmetry=a2g - MO Center= 4.8D-09, -3.2D-09, 2.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326799 3 Br d 2 376 0.326799 6 Br d 2 - 222 0.283017 4 Br d -2 297 -0.283017 5 Br d -2 - 447 -0.283017 7 Br d -2 522 0.283017 8 Br d -2 - 226 -0.163400 4 Br d 2 301 -0.163400 5 Br d 2 - 451 -0.163400 7 Br d 2 526 -0.163400 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708403D+00 Symmetry=eu - MO Center= -4.4D-09, -1.0D-09, -1.8D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.420060 5 Br d 1 450 -0.420060 7 Br d 1 - 223 0.334421 4 Br d -1 523 -0.334421 8 Br d -1 - 297 -0.142812 5 Br d -2 447 0.142812 7 Br d -2 - 298 0.116725 5 Br d -1 448 -0.116725 7 Br d -1 - 222 -0.109987 4 Br d -2 522 0.109987 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708403D+00 Symmetry=eu - MO Center= -1.3D-09, -1.0D-09, -1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.321863 3 Br d -1 373 -0.321863 6 Br d -1 - 150 -0.318550 3 Br d 1 375 0.318550 6 Br d 1 - 223 0.294373 4 Br d -1 523 -0.294373 8 Br d -1 - 151 0.175398 3 Br d 2 376 -0.175398 6 Br d 2 - 300 -0.148467 5 Br d 1 450 0.148467 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708402D+00 Symmetry=eg - MO Center= 1.4D-09, -9.0D-10, 2.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.410443 5 Br d 1 450 0.410443 7 Br d 1 - 223 0.332596 4 Br d -1 523 0.332596 8 Br d -1 - 297 -0.134779 5 Br d -2 447 -0.134779 7 Br d -2 - 298 0.120363 5 Br d -1 448 0.120363 7 Br d -1 - 225 0.108499 4 Br d 1 525 0.108499 8 Br d 1 - - Vector 78 Occ=2.000000D+00 E=-2.708402D+00 Symmetry=eg - MO Center= 2.9D-09, 2.5D-09, 1.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.320737 3 Br d -1 373 0.320737 6 Br d -1 - 150 -0.313643 3 Br d 1 375 -0.313643 6 Br d 1 - 223 0.287910 4 Br d -1 523 0.287910 8 Br d -1 - 151 0.173606 3 Br d 2 376 0.173606 6 Br d 2 - 300 -0.158268 5 Br d 1 450 -0.158268 7 Br d 1 - - Vector 79 Occ=2.000000D+00 E=-2.708401D+00 Symmetry=a2g - MO Center= 7.8D-10, 1.9D-10, -5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315859 4 Br d -1 300 -0.315859 5 Br d 1 - 450 -0.315859 7 Br d 1 523 0.315859 8 Br d -1 - 148 -0.231225 3 Br d -1 150 0.231225 3 Br d 1 - 373 -0.231225 6 Br d -1 375 0.231225 6 Br d 1 - 151 -0.126775 3 Br d 2 376 -0.126775 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708398D+00 Symmetry=a1u - MO Center= -6.3D-10, -2.7D-10, 5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315830 4 Br d -1 300 -0.315830 5 Br d 1 - 450 0.315830 7 Br d 1 523 -0.315830 8 Br d -1 - 148 -0.231203 3 Br d -1 150 0.231203 3 Br d 1 - 373 0.231203 6 Br d -1 375 -0.231203 6 Br d 1 - 151 -0.126783 3 Br d 2 376 0.126783 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708396D+00 Symmetry=a2u - MO Center= -6.2D-08, -1.6D-08, -4.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263055 3 Br d 0 224 0.263055 4 Br d 0 - 299 0.263055 5 Br d 0 374 -0.263055 6 Br d 0 - 449 -0.263055 7 Br d 0 524 -0.263055 8 Br d 0 - 147 -0.199985 3 Br d -2 372 0.199985 6 Br d -2 - 226 0.173192 4 Br d 2 301 -0.173192 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708393D+00 Symmetry=eg - MO Center= 5.9D-08, 2.2D-08, -2.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 224 0.364605 4 Br d 0 524 0.364605 8 Br d 0 - 226 0.241394 4 Br d 2 526 0.241394 8 Br d 2 - 299 -0.212887 5 Br d 0 449 -0.212887 7 Br d 0 - 225 0.159381 4 Br d 1 525 0.159381 8 Br d 1 - 301 0.152915 5 Br d 2 451 0.152915 7 Br d 2 - - Vector 83 Occ=2.000000D+00 E=-2.708393D+00 Symmetry=eg - MO Center= 6.7D-09, -1.5D-08, -4.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.333416 3 Br d 0 374 0.333416 6 Br d 0 - 299 -0.298100 5 Br d 0 449 -0.298100 7 Br d 0 - 147 -0.253285 3 Br d -2 372 -0.253285 6 Br d -2 - 301 0.186935 5 Br d 2 451 0.186935 7 Br d 2 - 150 -0.129083 3 Br d 1 297 -0.129133 5 Br d -2 - - Vector 84 Occ=2.000000D+00 E=-2.708392D+00 Symmetry=a1g - MO Center= -1.8D-09, -4.5D-10, 4.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263080 3 Br d 0 224 0.263080 4 Br d 0 - 299 0.263080 5 Br d 0 374 0.263080 6 Br d 0 - 449 0.263080 7 Br d 0 524 0.263080 8 Br d 0 - 147 -0.199911 3 Br d -2 372 -0.199911 6 Br d -2 - 226 0.173128 4 Br d 2 301 -0.173128 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708391D+00 Symmetry=eu - MO Center= 4.6D-09, 5.8D-09, -4.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.350710 5 Br d 0 449 -0.350710 7 Br d 0 - 224 -0.280264 4 Br d 0 524 0.280264 8 Br d 0 - 301 -0.232938 5 Br d 2 451 0.232938 7 Br d 2 - 226 -0.188757 4 Br d 2 526 0.188757 8 Br d 2 - 298 0.154229 5 Br d -1 448 -0.154229 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708391D+00 Symmetry=eu - MO Center= -4.9D-09, 4.2D-09, 1.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.364293 3 Br d 0 374 -0.364293 6 Br d 0 - 147 -0.276801 3 Br d -2 372 0.276801 6 Br d -2 - 224 -0.243154 4 Br d 0 524 0.243154 8 Br d 0 - 226 -0.155007 4 Br d 2 526 0.155007 8 Br d 2 - 299 -0.121139 5 Br d 0 449 0.121139 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.605997D-01 Symmetry=a1g - MO Center= -1.4D-15, -1.2D-14, 7.2D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228225 1 C s 63 0.228225 2 C s - 124 0.161890 3 Br s 199 0.161890 4 Br s - 274 0.161890 5 Br s 349 0.161890 6 Br s - 424 0.161890 7 Br s 499 0.161890 8 Br s - 5 0.139840 1 C s 62 0.139840 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.866798D-01 Symmetry=a2u - MO Center= 5.6D-17, -1.4D-16, -7.3D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.221824 3 Br s 199 0.221824 4 Br s - 274 0.221824 5 Br s 349 -0.221824 6 Br s - 424 -0.221824 7 Br s 499 -0.221824 8 Br s - 6 0.178017 1 C s 63 -0.178017 2 C s - 122 -0.148243 3 Br s 197 -0.148243 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.306832D-01 Symmetry=eu - MO Center= -5.0D-15, 3.6D-15, 4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362550 3 Br s 349 -0.362550 6 Br s - 199 -0.241993 4 Br s 499 0.241993 8 Br s - 122 -0.239814 3 Br s 347 0.239814 6 Br s - 121 -0.182954 3 Br s 346 0.182954 6 Br s - 123 0.169276 3 Br s 348 -0.169276 6 Br s - - Vector 90 Occ=2.000000D+00 E=-8.306832D-01 Symmetry=eu - MO Center= 6.8D-15, 9.5D-15, -2.8D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.349033 5 Br s 424 -0.349033 7 Br s - 199 -0.278923 4 Br s 499 0.278923 8 Br s - 272 -0.230873 5 Br s 422 0.230873 7 Br s - 197 0.184497 4 Br s 497 -0.184497 8 Br s - 271 -0.176133 5 Br s 421 0.176133 7 Br s - - Vector 91 Occ=2.000000D+00 E=-8.108906D-01 Symmetry=eg - MO Center= 4.2D-17, -1.7D-16, 6.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.387439 5 Br s 424 0.387439 7 Br s - 272 -0.256939 5 Br s 422 -0.256939 7 Br s - 199 -0.209695 4 Br s 499 -0.209695 8 Br s - 271 -0.195261 5 Br s 421 -0.195261 7 Br s - 273 0.183688 5 Br s 423 0.183688 7 Br s - - Vector 92 Occ=2.000000D+00 E=-8.108906D-01 Symmetry=eg - MO Center= -1.7D-16, 5.0D-16, -2.2D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.344755 3 Br s 349 0.344755 6 Br s - 199 -0.326309 4 Br s 499 -0.326309 8 Br s - 122 -0.228633 3 Br s 347 -0.228633 6 Br s - 197 0.216399 4 Br s 497 0.216399 8 Br s - 121 -0.173750 3 Br s 346 -0.173750 6 Br s - - Vector 93 Occ=2.000000D+00 E=-7.185855D-01 Symmetry=a1g - MO Center= 7.6D-17, 2.8D-17, 1.7D-16, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.219704 1 C s 63 0.219704 2 C s - 124 -0.202866 3 Br s 199 -0.202866 4 Br s - 274 -0.202866 5 Br s 349 -0.202866 6 Br s - 424 -0.202866 7 Br s 499 -0.202866 8 Br s - 122 0.136927 3 Br s 197 0.136927 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.923909D-01 Symmetry=a2u - MO Center= -1.0D-14, 9.4D-16, -2.6D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.277397 1 C s 63 -0.277397 2 C s - 124 -0.166863 3 Br s 199 -0.166863 4 Br s - 274 -0.166863 5 Br s 349 0.166863 6 Br s - 424 0.166863 7 Br s 499 0.166863 8 Br s - 7 0.137737 1 C s 64 -0.137737 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.067858D-01 Symmetry=a1g - MO Center= -2.5D-13, -3.5D-13, 1.8D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.174731 1 C pz 70 -0.174731 2 C pz - 10 0.166364 1 C pz 67 -0.166364 2 C pz - 16 0.126474 1 C pz 73 -0.126474 2 C pz - 213 -0.101722 4 Br px 289 0.101722 5 Br py - 439 -0.101722 7 Br py 513 0.101722 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.017340D-01 Symmetry=eu - MO Center= 2.2D-13, 3.5D-13, -1.3D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131523 5 Br s 424 -0.131523 7 Br s - 289 -0.128273 5 Br py 439 -0.128273 7 Br py - 292 -0.125423 5 Br py 442 -0.125423 7 Br py - 12 0.122252 1 C py 69 0.122252 2 C py - 9 0.115907 1 C py 66 0.115907 2 C py - - Vector 97 Occ=2.000000D+00 E=-5.017340D-01 Symmetry=eu - MO Center= 1.2D-14, -1.7D-14, -1.3D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136616 3 Br s 349 -0.136616 6 Br s - 11 0.122252 1 C px 68 0.122252 2 C px - 8 0.115907 1 C px 65 0.115907 2 C px - 139 0.101736 3 Br py 364 0.101736 6 Br py - 142 0.099682 3 Br py 367 0.099682 6 Br py - - Vector 98 Occ=2.000000D+00 E=-4.385360D-01 Symmetry=eg - MO Center= 1.6D-14, 1.2D-15, 2.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 213 0.170475 4 Br px 513 -0.170475 8 Br px - 216 0.157518 4 Br px 516 -0.157518 8 Br px - 289 0.123866 5 Br py 439 -0.123866 7 Br py - 11 -0.118971 1 C px 68 0.118971 2 C px - 142 -0.119239 3 Br py 367 0.119239 6 Br py - - Vector 99 Occ=2.000000D+00 E=-4.385360D-01 Symmetry=eg - MO Center= -3.4D-15, -7.5D-16, 1.1D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 138 0.143053 3 Br px 363 -0.143053 6 Br px - 141 0.136243 3 Br px 366 -0.136243 6 Br px - 12 0.118971 1 C py 69 -0.118971 2 C py - 15 0.116818 1 C py 72 -0.116818 2 C py - 289 -0.117314 5 Br py 439 0.117314 7 Br py - - Vector 100 Occ=2.000000D+00 E=-3.628656D-01 Symmetry=eg - MO Center= -2.5D-14, -5.8D-14, 8.6D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.172141 3 Br pz 368 -0.172141 6 Br pz - 217 0.163388 4 Br py 517 -0.163388 8 Br py - 140 0.149568 3 Br pz 365 -0.149568 6 Br pz - 214 0.144017 4 Br py 514 -0.144017 8 Br py - 291 -0.122236 5 Br px 441 0.122236 7 Br px - - Vector 101 Occ=2.000000D+00 E=-3.628656D-01 Symmetry=eg - MO Center= 3.0D-13, 1.6D-13, 5.2D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.165949 4 Br pz 518 -0.165949 8 Br pz - 215 0.144188 4 Br pz 515 -0.144188 8 Br pz - 141 0.139408 3 Br px 366 -0.139408 6 Br px - 291 0.132968 5 Br px 441 -0.132968 7 Br px - 293 -0.132208 5 Br pz 443 0.132208 7 Br pz - - Vector 102 Occ=2.000000D+00 E=-3.447852D-01 Symmetry=a1g - MO Center= -3.6D-15, 4.4D-15, 9.6D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173083 3 Br pz 218 0.173083 4 Br pz - 293 0.173083 5 Br pz 368 -0.173083 6 Br pz - 443 -0.173083 7 Br pz 518 -0.173083 8 Br pz - 140 0.158785 3 Br pz 215 0.158785 4 Br pz - 290 0.158785 5 Br pz 365 -0.158785 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.407364D-01 Symmetry=a2u - MO Center= -4.0D-13, 2.3D-13, 5.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184699 3 Br pz 218 0.184699 4 Br pz - 293 0.184699 5 Br pz 368 0.184699 6 Br pz - 443 0.184699 7 Br pz 518 0.184699 8 Br pz - 140 0.165595 3 Br pz 215 0.165595 4 Br pz - 290 0.165595 5 Br pz 365 0.165595 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.386898D-01 Symmetry=eu - MO Center= 3.8D-15, -3.1D-15, -4.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.228689 3 Br pz 368 0.228689 6 Br pz - 140 0.202357 3 Br pz 365 0.202357 6 Br pz - 218 -0.152818 4 Br pz 518 -0.152818 8 Br pz - 215 -0.135222 4 Br pz 515 -0.135222 8 Br pz - 291 -0.104566 5 Br px 441 -0.104566 7 Br px - - Vector 105 Occ=2.000000D+00 E=-3.386898D-01 Symmetry=eu - MO Center= -2.7D-15, 2.7D-15, -1.7D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.220263 5 Br pz 443 0.220263 7 Br pz - 290 0.194901 5 Br pz 440 0.194901 7 Br pz - 218 -0.175838 4 Br pz 518 -0.175838 8 Br pz - 215 -0.155591 4 Br pz 515 -0.155591 8 Br pz - 292 0.109828 5 Br py 442 0.109828 7 Br py - - Vector 106 Occ=2.000000D+00 E=-3.347222D-01 Symmetry=eu - MO Center= -2.7D-14, 6.1D-14, -1.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.205215 5 Br px 441 0.205215 7 Br px - 288 0.188425 5 Br px 438 0.188425 7 Br px - 217 -0.151838 4 Br py 517 -0.151838 8 Br py - 214 -0.139556 4 Br py 514 -0.139556 8 Br py - 216 0.123484 4 Br px 516 0.123484 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.347222D-01 Symmetry=eu - MO Center= 3.7D-14, 3.8D-14, 3.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.180340 3 Br py 367 0.180340 6 Br py - 217 0.173235 4 Br py 517 0.173235 8 Br py - 139 0.165311 3 Br py 364 0.165311 6 Br py - 214 0.158709 4 Br py 514 0.158709 8 Br py - 141 0.147736 3 Br px 366 0.147736 6 Br px - - Vector 108 Occ=2.000000D+00 E=-3.150618D-01 Symmetry=a1u - MO Center= 6.7D-15, 3.3D-14, -6.1D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198354 4 Br py 291 0.198354 5 Br px - 441 0.198354 7 Br px 517 0.198354 8 Br py - 214 0.175144 4 Br py 288 0.175144 5 Br px - 438 0.175144 7 Br px 514 0.175144 8 Br py - 141 -0.145205 3 Br px 142 -0.145205 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.966148D-01 Symmetry=eg - MO Center= 1.2D-13, -4.6D-13, -1.1D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.193773 3 Br pz 368 -0.193773 6 Br pz - 293 -0.192632 5 Br pz 443 0.192632 7 Br pz - 140 0.171705 3 Br pz 365 -0.171705 6 Br pz - 290 -0.170694 5 Br pz 440 0.170694 7 Br pz - 217 -0.139420 4 Br py 517 0.139420 8 Br py - - Vector 110 Occ=2.000000D+00 E=-2.966148D-01 Symmetry=eg - MO Center= -3.7D-15, -5.3D-15, -6.4D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.223091 4 Br pz 518 -0.223091 8 Br pz - 215 0.197684 4 Br pz 515 -0.197684 8 Br pz - 291 -0.138427 5 Br px 441 0.138427 7 Br px - 141 -0.136773 3 Br px 366 0.136773 6 Br px - 216 -0.132140 4 Br px 516 0.132140 8 Br px - - Vector 111 Occ=2.000000D+00 E=-2.927739D-01 Symmetry=a2g - MO Center= 4.5D-15, 2.3D-15, 7.8D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204613 4 Br py 291 0.204613 5 Br px - 441 -0.204613 7 Br px 517 -0.204613 8 Br py - 214 0.185286 4 Br py 288 0.185286 5 Br px - 438 -0.185286 7 Br px 514 -0.185286 8 Br py - 141 -0.149787 3 Br px 142 -0.149787 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.280264D-02 Symmetry=a1g - MO Center= 5.1D-14, -6.6D-14, 1.8D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.068512 1 C s 64 1.068512 2 C s - 125 -0.364116 3 Br s 200 -0.364116 4 Br s - 275 -0.364116 5 Br s 350 -0.364116 6 Br s - 425 -0.364116 7 Br s 500 -0.364116 8 Br s - 6 0.320799 1 C s 63 0.320799 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.722876D-02 Symmetry=a2u - MO Center= -1.5D-15, 3.9D-16, -1.8D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.209112 1 C s 64 -1.209112 2 C s - 6 0.390271 1 C s 63 -0.390271 2 C s - 125 -0.363273 3 Br s 200 -0.363273 4 Br s - 275 -0.363273 5 Br s 350 0.363273 6 Br s - 425 0.363273 7 Br s 500 0.363273 8 Br s - - Vector 114 Occ=0.000000D+00 E=-5.595656D-02 Symmetry=eu - MO Center= 1.2D-14, 2.0D-14, -1.4D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.643516 5 Br s 425 -0.643516 7 Br s - 200 -0.514253 4 Br s 500 0.514253 8 Br s - 15 0.420812 1 C py 72 0.420812 2 C py - 292 0.350143 5 Br py 442 0.350143 7 Br py - 295 0.340690 5 Br py 445 0.340690 7 Br py - - Vector 115 Occ=0.000000D+00 E=-5.595656D-02 Symmetry=eu - MO Center= -6.2D-14, 4.2D-14, 8.9D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.668438 3 Br s 350 -0.668438 6 Br s - 200 -0.446164 4 Br s 500 0.446164 8 Br s - 14 0.420812 1 C px 71 0.420812 2 C px - 17 0.336578 1 C px 74 0.336578 2 C px - 15 -0.284432 1 C py 72 -0.284432 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.612262D-03 Symmetry=eg - MO Center= 3.9D-15, 1.1D-15, -3.3D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.256277 1 C px 74 -1.256277 2 C px - 200 -1.239663 4 Br s 500 -1.239663 8 Br s - 125 0.868255 3 Br s 350 0.868255 6 Br s - 14 0.823386 1 C px 71 -0.823386 2 C px - 219 0.537505 4 Br px 519 -0.537505 8 Br px - - Vector 117 Occ=0.000000D+00 E= 4.612262D-03 Symmetry=eg - MO Center= 1.2D-13, 5.0D-14, -1.2D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.256277 1 C py 75 -1.256277 2 C py - 275 1.217007 5 Br s 425 1.217007 7 Br s - 125 -0.930152 3 Br s 350 -0.930152 6 Br s - 15 0.823386 1 C py 72 -0.823386 2 C py - 295 0.522859 5 Br py 445 -0.522859 7 Br py - - Vector 118 Occ=0.000000D+00 E= 7.966156D-02 Symmetry=a2u - MO Center= 2.4D-14, 1.4D-14, -2.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.862918 1 C s 64 -4.862918 2 C s - 16 -2.739930 1 C pz 73 -2.739930 2 C pz - 19 -2.661717 1 C pz 76 -2.661717 2 C pz - 125 0.703439 3 Br s 200 0.703439 4 Br s - 275 0.703439 5 Br s 350 -0.703439 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.516360D-02 Symmetry=a1g - MO Center= -9.2D-13, -2.1D-12, -7.0D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.146141 1 C pz 76 -2.146141 2 C pz - 7 1.297559 1 C s 64 1.297559 2 C s - 219 0.509587 4 Br px 295 -0.509587 5 Br py - 445 0.509587 7 Br py 519 -0.509587 8 Br px - 124 -0.483338 3 Br s 199 -0.483338 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.862853D-02 Symmetry=eu - MO Center= -5.8D-13, 3.3D-13, 2.5D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.176761 3 Br s 350 -3.176761 6 Br s - 200 -2.119030 4 Br s 500 2.119030 8 Br s - 17 1.423383 1 C px 74 1.423383 2 C px - 14 1.369814 1 C px 71 1.369814 2 C px - 275 -1.057731 5 Br s 425 1.057731 7 Br s - - Vector 121 Occ=0.000000D+00 E= 9.862853D-02 Symmetry=eu - MO Center= -3.0D-13, 3.4D-12, -1.9D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.057527 5 Br s 425 -3.057527 7 Br s - 200 -2.444785 4 Br s 500 2.444785 8 Br s - 18 1.423383 1 C py 75 1.423383 2 C py - 15 1.369814 1 C py 72 1.369814 2 C py - 295 1.198878 5 Br py 445 1.198878 7 Br py - - Vector 122 Occ=0.000000D+00 E= 1.021732D-01 Symmetry=a2u - MO Center= -1.3D-12, 2.6D-13, 9.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.553236 1 C pz 73 1.553236 2 C pz - 19 1.508669 1 C pz 76 1.508669 2 C pz - 7 -1.294842 1 C s 64 1.294842 2 C s - 125 -0.981397 3 Br s 200 -0.981397 4 Br s - 275 -0.981397 5 Br s 350 0.981397 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.327221D-01 Symmetry=eg - MO Center= 1.3D-12, -1.7D-13, 3.2D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.303867 1 C px 74 -2.303867 2 C px - 200 -1.788636 4 Br s 500 -1.788636 8 Br s - 125 1.682611 3 Br s 350 1.682611 6 Br s - 219 0.998240 4 Br px 519 -0.998240 8 Br px - 145 -0.760477 3 Br py 370 0.760477 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.327221D-01 Symmetry=eg - MO Center= -5.2D-15, -9.7D-13, 1.3D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.303867 1 C py 75 -2.303867 2 C py - 275 2.004126 5 Br s 425 2.004126 7 Br s - 295 1.136966 5 Br py 445 -1.136966 7 Br py - 125 -1.093883 3 Br s 350 -1.093883 6 Br s - 200 -0.910242 4 Br s 500 -0.910242 8 Br s - - Vector 125 Occ=0.000000D+00 E= 1.465257D-01 Symmetry=eg - MO Center= 1.7D-13, -5.7D-13, -3.6D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.624292 1 C py 75 -3.624292 2 C py - 17 2.765027 1 C px 74 -2.765027 2 C px - 275 1.545667 5 Br s 425 1.545667 7 Br s - 200 -1.322935 4 Br s 500 -1.322935 8 Br s - 144 -0.742493 3 Br px 369 0.742493 6 Br px - - Vector 126 Occ=0.000000D+00 E= 1.465257D-01 Symmetry=eg - MO Center= -4.0D-14, -1.1D-13, -8.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.624292 1 C px 74 -3.624292 2 C px - 18 -2.765027 1 C py 75 2.765027 2 C py - 125 1.656188 3 Br s 350 1.656188 6 Br s - 200 -1.020986 4 Br s 500 -1.020986 8 Br s - 294 -0.941868 5 Br px 444 0.941868 7 Br px - - Vector 127 Occ=0.000000D+00 E= 1.558251D-01 Symmetry=a1g - MO Center= 6.0D-14, 9.4D-14, 4.1D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.566245 1 C pz 76 -1.566245 2 C pz - 146 -0.804715 3 Br pz 221 -0.804715 4 Br pz - 296 -0.804715 5 Br pz 371 0.804715 6 Br pz - 446 0.804715 7 Br pz 521 0.804715 8 Br pz - 7 -0.745320 1 C s 64 -0.745320 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.706204D-01 Symmetry=eu - MO Center= 3.1D-13, -3.5D-13, -4.5D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.637279 1 C py 75 2.637279 2 C py - 125 -2.299194 3 Br s 350 2.299194 6 Br s - 275 1.628818 5 Br s 425 -1.628818 7 Br s - 17 -1.614085 1 C px 74 -1.614085 2 C px - 220 -0.987545 4 Br py 520 -0.987545 8 Br py - - Vector 129 Occ=0.000000D+00 E= 1.706204D-01 Symmetry=eu - MO Center= -4.1D-14, -5.2D-14, 8.4D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.637279 1 C px 74 2.637279 2 C px - 200 -2.267839 4 Br s 500 2.267839 8 Br s - 275 1.714482 5 Br s 425 -1.714482 7 Br s - 18 1.614085 1 C py 75 1.614085 2 C py - 221 0.833008 4 Br pz 521 0.833008 8 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.829985D-01 Symmetry=a1g - MO Center= -2.2D-13, 6.4D-13, -9.7D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.459860 1 C s 64 2.459860 2 C s - 125 -0.884471 3 Br s 200 -0.884471 4 Br s - 275 -0.884471 5 Br s 350 -0.884471 6 Br s - 425 -0.884471 7 Br s 500 -0.884471 8 Br s - 219 0.625424 4 Br px 295 -0.625424 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.858630D-01 Symmetry=a2u - MO Center= 2.1D-13, -8.1D-13, -5.9D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.695390 1 C s 64 -9.695390 2 C s - 16 -6.026324 1 C pz 73 -6.026324 2 C pz - 32 1.834334 1 C d 0 89 -1.834334 2 C d 0 - 19 -1.106524 1 C pz 76 -1.106524 2 C pz - 6 0.778038 1 C s 63 -0.778038 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.905690D-01 Symmetry=eu - MO Center= -1.5D-13, 1.8D-13, -2.3D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.634591 1 C px 74 0.634591 2 C px - 221 -0.606518 4 Br pz 521 -0.606518 8 Br pz - 145 -0.595185 3 Br py 370 -0.595185 6 Br py - 218 0.567866 4 Br pz 518 0.567866 8 Br pz - 200 -0.525462 4 Br s 500 0.525462 8 Br s - - Vector 133 Occ=0.000000D+00 E= 1.905690D-01 Symmetry=eu - MO Center= 2.3D-15, -1.9D-13, 4.5D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.711879 4 Br py 520 0.711879 8 Br py - 18 -0.634591 1 C py 75 -0.634591 2 C py - 146 0.588080 3 Br pz 371 0.588080 6 Br pz - 294 -0.560328 5 Br px 444 -0.560328 7 Br px - 143 -0.550603 3 Br pz 368 -0.550603 6 Br pz - - Vector 134 Occ=0.000000D+00 E= 2.011315D-01 Symmetry=eg - MO Center= 5.2D-13, -7.0D-13, -2.7D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.528356 1 C px 74 -2.528356 2 C px - 18 0.891792 1 C py 75 -0.891792 2 C py - 14 -0.753885 1 C px 71 0.753885 2 C px - 200 -0.498992 4 Br s 500 -0.498992 8 Br s - 291 -0.423633 5 Br px 441 0.423633 7 Br px - - Vector 135 Occ=0.000000D+00 E= 2.011315D-01 Symmetry=eg - MO Center= -2.2D-14, 4.8D-14, -1.9D-14, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.528356 1 C py 75 -2.528356 2 C py - 17 -0.891792 1 C px 74 0.891792 2 C px - 15 -0.753885 1 C py 72 0.753885 2 C py - 217 -0.526288 4 Br py 517 0.526288 8 Br py - 125 -0.451462 3 Br s 350 -0.451462 6 Br s - - Vector 136 Occ=0.000000D+00 E= 2.011993D-01 Symmetry=a1u - MO Center= -1.1D-13, 5.6D-13, -4.1D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.792179 4 Br py 294 0.792179 5 Br px - 444 0.792179 7 Br px 520 0.792179 8 Br py - 144 -0.579915 3 Br px 145 -0.579915 3 Br py - 369 -0.579915 6 Br px 370 -0.579915 6 Br py - 217 -0.494693 4 Br py 291 -0.494693 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.088251D-01 Symmetry=a2u - MO Center= 7.0D-13, -1.7D-13, 8.2D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.081383 1 C s 64 -3.081383 2 C s - 125 -1.907917 3 Br s 200 -1.907917 4 Br s - 275 -1.907917 5 Br s 350 1.907917 6 Br s - 425 1.907917 7 Br s 500 1.907917 8 Br s - 16 1.691205 1 C pz 73 1.691205 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.100391D-01 Symmetry=eu - MO Center= 8.2D-14, 6.8D-15, 4.4D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.291613 5 Br s 425 -2.291613 7 Br s - 200 -1.833549 4 Br s 500 1.833549 8 Br s - 15 1.170707 1 C py 72 1.170707 2 C py - 18 0.840727 1 C py 75 0.840727 2 C py - 14 0.793024 1 C px 71 0.793024 2 C px - - Vector 139 Occ=0.000000D+00 E= 2.100391D-01 Symmetry=eu - MO Center= -5.9D-14, 1.1D-13, 1.2D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.381664 3 Br s 350 -2.381664 6 Br s - 200 -1.587527 4 Br s 500 1.587527 8 Br s - 14 1.170707 1 C px 71 1.170707 2 C px - 17 0.840727 1 C px 74 0.840727 2 C px - 15 -0.793024 1 C py 72 -0.793024 2 C py - - Vector 140 Occ=0.000000D+00 E= 2.336166D-01 Symmetry=eg - MO Center= -2.7D-14, 2.5D-13, 1.3D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.894391 4 Br s 500 2.894391 8 Br s - 125 -2.252827 3 Br s 350 -2.252827 6 Br s - 14 -2.135425 1 C px 71 2.135425 2 C px - 17 -1.690886 1 C px 74 1.690886 2 C px - 216 -1.162701 4 Br px 516 1.162701 8 Br px - - Vector 141 Occ=0.000000D+00 E= 2.336166D-01 Symmetry=eg - MO Center= -7.9D-13, 6.8D-13, -1.2D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.971748 5 Br s 425 2.971748 7 Br s - 15 2.135425 1 C py 72 -2.135425 2 C py - 125 -2.041485 3 Br s 350 -2.041485 6 Br s - 18 1.690886 1 C py 75 -1.690886 2 C py - 292 1.189558 5 Br py 442 -1.189558 7 Br py - - Vector 142 Occ=0.000000D+00 E= 2.356617D-01 Symmetry=a1g - MO Center= -1.5D-12, 4.5D-13, 3.2D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.651815 1 C s 64 6.651815 2 C s - 125 -2.737883 3 Br s 200 -2.737883 4 Br s - 275 -2.737883 5 Br s 350 -2.737883 6 Br s - 425 -2.737883 7 Br s 500 -2.737883 8 Br s - 19 1.995336 1 C pz 76 -1.995336 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.375407D-01 Symmetry=eg - MO Center= 3.3D-13, 8.3D-14, 3.1D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.714425 4 Br s 500 1.714425 8 Br s - 275 -1.606660 5 Br s 425 -1.606660 7 Br s - 14 -0.894191 1 C px 71 0.894191 2 C px - 219 -0.893500 4 Br px 519 0.893500 8 Br px - 295 -0.821474 5 Br py 445 0.821474 7 Br py - - Vector 144 Occ=0.000000D+00 E= 2.375407D-01 Symmetry=eg - MO Center= -1.4D-12, 1.1D-12, -1.8D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.917429 3 Br s 350 1.917429 6 Br s - 275 -1.052041 5 Br s 425 -1.052041 7 Br s - 15 -0.894191 1 C py 72 0.894191 2 C py - 200 -0.865388 4 Br s 500 -0.865388 8 Br s - 18 -0.812028 1 C py 75 0.812028 2 C py - - Vector 145 Occ=0.000000D+00 E= 2.393264D-01 Symmetry=a2g - MO Center= -2.0D-14, -4.7D-14, 4.0D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.049079 4 Br py 294 1.049079 5 Br px - 444 -1.049079 7 Br px 520 -1.049079 8 Br py - 144 -0.767979 3 Br px 145 -0.767979 3 Br py - 369 0.767979 6 Br px 370 0.767979 6 Br py - 217 -0.507685 4 Br py 291 -0.507685 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.436172D-01 Symmetry=eu - MO Center= 9.7D-13, -1.2D-12, 5.6D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.998075 1 C px 71 0.998075 2 C px - 200 -0.695782 4 Br s 500 0.695782 8 Br s - 125 0.582070 3 Br s 350 -0.582070 6 Br s - 216 0.353348 4 Br px 516 0.353348 8 Br px - 219 0.324934 4 Br px 519 0.324934 8 Br px - - Vector 147 Occ=0.000000D+00 E= 2.436172D-01 Symmetry=eu - MO Center= 9.4D-13, 3.0D-13, 1.7D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.998075 1 C py 72 0.998075 2 C py - 275 0.737768 5 Br s 425 -0.737768 7 Br s - 125 -0.467362 3 Br s 350 0.467362 6 Br s - 292 0.369125 5 Br py 442 0.369125 7 Br py - 295 0.349700 5 Br py 445 0.349700 7 Br py - - Vector 148 Occ=0.000000D+00 E= 2.754504D-01 Symmetry=a2u - MO Center= -1.9D-13, -6.0D-13, 7.4D-14, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.222950 1 C s 64 -6.222950 2 C s - 19 -4.761416 1 C pz 76 -4.761416 2 C pz - 146 1.064424 3 Br pz 221 1.064424 4 Br pz - 296 1.064424 5 Br pz 371 1.064424 6 Br pz - 446 1.064424 7 Br pz 521 1.064424 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.921282D-01 Symmetry=a1u - MO Center= 3.3D-13, -2.6D-14, -3.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366911 4 Br d -1 315 -0.366911 5 Br d 1 - 465 0.366911 7 Br d 1 538 -0.366911 8 Br d -1 - 163 -0.268597 3 Br d -1 165 0.268597 3 Br d 1 - 388 0.268597 6 Br d -1 390 -0.268597 6 Br d 1 - 240 0.098313 4 Br d 1 313 -0.098313 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.318736D-01 Symmetry=a1g - MO Center= -4.1D-13, -1.8D-13, -3.1D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.015492 1 C s 64 1.015492 2 C s - 19 0.481264 1 C pz 76 -0.481264 2 C pz - 125 -0.382333 3 Br s 200 -0.382333 4 Br s - 275 -0.382333 5 Br s 350 -0.382333 6 Br s - 425 -0.382333 7 Br s 500 -0.382333 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.624038D-01 Symmetry=eg - MO Center= 8.0D-14, 1.3D-14, 7.1D-14, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.007140 1 C py 75 -3.007140 2 C py - 17 1.967072 1 C px 74 -1.967072 2 C px - 275 1.880836 5 Br s 425 1.880836 7 Br s - 200 -1.475644 4 Br s 500 -1.475644 8 Br s - 292 0.537016 5 Br py 442 -0.537016 7 Br py - - Vector 152 Occ=0.000000D+00 E= 3.624038D-01 Symmetry=eg - MO Center= -1.0D-12, -2.6D-12, -3.2D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.007140 1 C px 74 -3.007140 2 C px - 18 -1.967072 1 C py 75 1.967072 2 C py - 125 1.937864 3 Br s 350 1.937864 6 Br s - 200 -1.319839 4 Br s 500 -1.319839 8 Br s - 275 -0.618026 5 Br s 425 -0.618026 7 Br s - - Vector 153 Occ=0.000000D+00 E= 3.744920D-01 Symmetry=eu - MO Center= 1.2D-12, 5.2D-13, -3.6D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.596843 5 Br s 425 -0.596843 7 Br s - 15 0.434557 1 C py 72 0.434557 2 C py - 316 -0.425522 5 Br d 2 466 0.425522 7 Br d 2 - 200 -0.418036 4 Br s 500 0.418036 8 Br s - 241 -0.294323 4 Br d 2 541 0.294323 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.744920D-01 Symmetry=eu - MO Center= -6.3D-13, 2.0D-12, 3.3D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.585940 3 Br s 350 -0.585940 6 Br s - 162 -0.484033 3 Br d -2 387 0.484033 6 Br d -2 - 200 -0.447821 4 Br s 500 0.447821 8 Br s - 14 0.434557 1 C px 71 0.434557 2 C px - 241 -0.324801 4 Br d 2 541 0.324801 8 Br d 2 - - Vector 155 Occ=0.000000D+00 E= 4.455043D-01 Symmetry=a2g - MO Center= -1.1D-12, -4.7D-13, 2.2D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.364725 4 Br d -1 315 -0.364725 5 Br d 1 - 465 -0.364725 7 Br d 1 538 0.364725 8 Br d -1 - 163 -0.266997 3 Br d -1 165 0.266997 3 Br d 1 - 388 -0.266997 6 Br d -1 390 0.266997 6 Br d 1 - 166 -0.179955 3 Br d 2 391 -0.179955 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.590343D-01 Symmetry=eg - MO Center= 7.3D-14, 4.1D-14, 6.3D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.822315 3 Br s 350 2.822315 6 Br s - 275 -2.082264 5 Br s 425 -2.082264 7 Br s - 15 -1.329373 1 C py 72 1.329373 2 C py - 124 -1.294573 3 Br s 349 -1.294573 6 Br s - 274 0.955117 5 Br s 424 0.955117 7 Br s - - Vector 157 Occ=0.000000D+00 E= 4.590343D-01 Symmetry=eg - MO Center= -2.0D-12, 9.6D-13, -1.2D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.831660 4 Br s 500 2.831660 8 Br s - 275 -2.056733 5 Br s 425 -2.056733 7 Br s - 14 -1.329373 1 C px 71 1.329373 2 C px - 199 -1.298859 4 Br s 499 -1.298859 8 Br s - 274 0.943407 5 Br s 424 0.943407 7 Br s - - Vector 158 Occ=0.000000D+00 E= 4.641519D-01 Symmetry=eu - MO Center= -5.0D-13, -3.4D-13, -2.0D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.821783 3 Br s 350 -4.821783 6 Br s - 200 -4.041401 4 Br s 500 4.041401 8 Br s - 14 2.925260 1 C px 71 2.925260 2 C px - 216 1.484848 4 Br px 516 1.484848 8 Br px - 124 -1.458220 3 Br s 349 1.458220 6 Br s - - Vector 159 Occ=0.000000D+00 E= 4.641519D-01 Symmetry=eu - MO Center= 3.8D-13, -7.7D-13, 2.7D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.117162 5 Br s 425 -5.117162 7 Br s - 200 -3.234412 4 Br s 500 3.234412 8 Br s - 15 2.925260 1 C py 72 2.925260 2 C py - 292 1.974137 5 Br py 442 1.974137 7 Br py - 125 -1.882750 3 Br s 350 1.882750 6 Br s - - Vector 160 Occ=0.000000D+00 E= 4.764461D-01 Symmetry=a2u - MO Center= 1.7D-12, 7.1D-13, -5.4D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.478804 1 C s 64 -11.478804 2 C s - 125 -3.682027 3 Br s 200 -3.682027 4 Br s - 275 -3.682027 5 Br s 350 3.682027 6 Br s - 425 3.682027 7 Br s 500 3.682027 8 Br s - 124 1.253919 3 Br s 199 1.253919 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.870183D-01 Symmetry=eu - MO Center= -2.6D-13, -7.5D-13, -1.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.763182 5 Br s 425 -1.763182 7 Br s - 200 -1.403227 4 Br s 500 1.403227 8 Br s - 18 1.000741 1 C py 75 1.000741 2 C py - 292 0.880293 5 Br py 442 0.880293 7 Br py - 216 0.737946 4 Br px 296 -0.741048 5 Br pz - - Vector 162 Occ=0.000000D+00 E= 4.870183D-01 Symmetry=eu - MO Center= -1.7D-13, 8.9D-13, -1.6D-15, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.828127 3 Br s 350 -1.828127 6 Br s - 200 -1.225794 4 Br s 500 1.225794 8 Br s - 17 1.000741 1 C px 74 1.000741 2 C px - 146 -0.768343 3 Br pz 371 -0.768343 6 Br pz - 142 -0.694499 3 Br py 367 -0.694499 6 Br py - - Vector 163 Occ=0.000000D+00 E= 5.084831D-01 Symmetry=a1g - MO Center= 4.3D-13, 1.8D-13, -8.1D-14, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.950420 1 C s 64 4.950420 2 C s - 19 4.854330 1 C pz 76 -4.854330 2 C pz - 125 -1.961586 3 Br s 200 -1.961586 4 Br s - 275 -1.961586 5 Br s 350 -1.961586 6 Br s - 425 -1.961586 7 Br s 500 -1.961586 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.308609D-01 Symmetry=eg - MO Center= -1.8D-13, -7.2D-13, 5.4D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.786684 1 C px 74 -8.786684 2 C px - 200 -3.969553 4 Br s 500 -3.969553 8 Br s - 18 2.943417 1 C py 75 -2.943417 2 C py - 275 2.196250 5 Br s 425 2.196250 7 Br s - 125 1.773303 3 Br s 350 1.773303 6 Br s - - Vector 165 Occ=0.000000D+00 E= 5.308609D-01 Symmetry=eg - MO Center= 2.4D-13, -2.9D-13, -1.3D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.786684 1 C py 75 -8.786684 2 C py - 125 -3.559828 3 Br s 350 -3.559828 6 Br s - 275 3.315640 5 Br s 425 3.315640 7 Br s - 17 -2.943417 1 C px 74 2.943417 2 C px - 220 -1.253555 4 Br py 520 1.253555 8 Br py - - Vector 166 Occ=0.000000D+00 E= 5.341839D-01 Symmetry=a1g - MO Center= 4.6D-14, -1.5D-13, 1.2D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.581977 1 C s 64 4.581977 2 C s - 19 -2.666874 1 C pz 76 2.666874 2 C pz - 6 -1.702465 1 C s 63 -1.702465 2 C s - 16 1.406685 1 C pz 73 -1.406685 2 C pz - 125 -1.332895 3 Br s 200 -1.332895 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.398563D-01 Symmetry=a1u - MO Center= 5.4D-13, -8.5D-13, -3.3D-12, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.545487 4 Br py 294 0.545487 5 Br px - 444 0.545487 7 Br px 520 0.545487 8 Br py - 166 -0.461287 3 Br d 2 391 0.461287 6 Br d 2 - 144 -0.399324 3 Br px 145 -0.399324 3 Br py - 237 -0.399486 4 Br d -2 312 0.399486 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.414691D-01 Symmetry=eg - MO Center= 3.2D-14, 3.5D-13, 8.2D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.778995 1 C py 75 -3.778995 2 C py - 17 3.520289 1 C px 74 -3.520289 2 C px - 275 2.361848 5 Br s 425 2.361848 7 Br s - 200 -2.267126 4 Br s 500 -2.267126 8 Br s - 296 0.848244 5 Br pz 446 -0.848244 7 Br pz - - Vector 169 Occ=0.000000D+00 E= 5.414691D-01 Symmetry=eg - MO Center= 1.9D-13, 2.6D-13, -2.7D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.778995 1 C px 74 -3.778995 2 C px - 18 -3.520289 1 C py 75 3.520289 2 C py - 125 2.672539 3 Br s 350 2.672539 6 Br s - 200 -1.418301 4 Br s 500 -1.418301 8 Br s - 275 -1.254238 5 Br s 425 -1.254238 7 Br s - - Vector 170 Occ=0.000000D+00 E= 5.561606D-01 Symmetry=eu - MO Center= 2.0D-13, -2.0D-13, -1.4D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 9.854900 3 Br s 350 -9.854900 6 Br s - 200 -8.071438 4 Br s 500 8.071438 8 Br s - 17 4.844721 1 C px 74 4.844721 2 C px - 14 4.687161 1 C px 71 4.687161 2 C px - 216 2.852398 4 Br px 516 2.852398 8 Br px - - Vector 171 Occ=0.000000D+00 E= 5.561606D-01 Symmetry=eu - MO Center= -3.6D-14, -1.2D-13, -1.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 10.349776 5 Br s 425 -10.349776 7 Br s - 200 -6.719411 4 Br s 500 6.719411 8 Br s - 18 4.844721 1 C py 75 4.844721 2 C py - 15 4.687161 1 C py 72 4.687161 2 C py - 292 3.726914 5 Br py 442 3.726914 7 Br py - - Vector 172 Occ=0.000000D+00 E= 5.582854D-01 Symmetry=a2g - MO Center= -4.5D-13, 2.3D-13, 3.6D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.833198 4 Br py 294 0.833198 5 Br px - 444 -0.833198 7 Br px 520 -0.833198 8 Br py - 144 -0.609943 3 Br px 145 -0.609943 3 Br py - 369 0.609943 6 Br px 370 0.609943 6 Br py - 166 -0.451383 3 Br d 2 391 -0.451383 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.666738D-01 Symmetry=a2u - MO Center= -1.0D-13, 7.3D-13, -5.0D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.426131 1 C s 64 -16.426131 2 C s - 19 -8.212384 1 C pz 76 -8.212384 2 C pz - 16 -7.187398 1 C pz 73 -7.187398 2 C pz - 125 2.489610 3 Br s 200 2.489610 4 Br s - 275 2.489610 5 Br s 350 -2.489610 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.020991D-01 Symmetry=eg - MO Center= -2.8D-11, 2.4D-12, -2.3D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.155641 4 Br s 500 6.155641 8 Br s - 125 -5.217343 3 Br s 350 -5.217343 6 Br s - 14 -4.170886 1 C px 71 4.170886 2 C px - 17 -3.412035 1 C px 74 3.412035 2 C px - 199 -2.021056 4 Br s 499 -2.021056 8 Br s - - Vector 175 Occ=0.000000D+00 E= 6.020991D-01 Symmetry=eg - MO Center= -5.3D-12, -3.4D-11, 4.2D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.566195 5 Br s 425 6.566195 7 Br s - 15 4.170886 1 C py 72 -4.170886 2 C py - 125 -4.095688 3 Br s 350 -4.095688 6 Br s - 18 3.412035 1 C py 75 -3.412035 2 C py - 200 -2.470508 4 Br s 500 -2.470508 8 Br s - - Vector 176 Occ=0.000000D+00 E= 6.170483D-01 Symmetry=a2u - MO Center= 2.6D-11, 3.2D-11, 7.1D-15, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.035553 1 C pz 73 5.035553 2 C pz - 7 3.271780 1 C s 64 -3.271780 2 C s - 125 -2.976312 3 Br s 200 -2.976312 4 Br s - 275 -2.976312 5 Br s 350 2.976312 6 Br s - 425 2.976312 7 Br s 500 2.976312 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.174760D-01 Symmetry=eu - MO Center= 1.6D-12, 9.7D-13, -2.4D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.120336 1 C px 74 4.120336 2 C px - 125 3.852952 3 Br s 350 -3.852952 6 Br s - 18 -3.644013 1 C py 75 -3.644013 2 C py - 200 -2.131177 4 Br s 500 2.131177 8 Br s - 275 -1.721775 5 Br s 425 1.721775 7 Br s - - Vector 178 Occ=0.000000D+00 E= 6.174760D-01 Symmetry=eu - MO Center= 3.8D-12, -7.0D-13, 2.1D-12, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.120336 1 C py 75 4.120336 2 C py - 17 3.644013 1 C px 74 3.644013 2 C px - 275 3.454939 5 Br s 425 -3.454939 7 Br s - 200 -3.218570 4 Br s 500 3.218570 8 Br s - 15 -1.325366 1 C py 72 -1.325366 2 C py - - Vector 179 Occ=0.000000D+00 E= 6.277754D-01 Symmetry=a1g - MO Center= 5.5D-13, 9.9D-14, 1.7D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.477110 1 C s 64 10.477110 2 C s - 125 -4.161669 3 Br s 200 -4.161669 4 Br s - 275 -4.161669 5 Br s 350 -4.161669 6 Br s - 425 -4.161669 7 Br s 500 -4.161669 8 Br s - 16 2.189186 1 C pz 73 -2.189186 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.457312D-01 Symmetry=a2u - MO Center= 3.5D-12, -1.1D-12, 4.3D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.845452 1 C s 64 -17.845452 2 C s - 16 -5.434617 1 C pz 73 -5.434617 2 C pz - 125 -2.457240 3 Br s 200 -2.457240 4 Br s - 275 -2.457240 5 Br s 350 2.457240 6 Br s - 425 2.457240 7 Br s 500 2.457240 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.191171D-01 Symmetry=eu - MO Center= 3.0D-14, 1.4D-11, 2.8D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.680209 1 C px 74 0.680209 2 C px - 125 0.520695 3 Br s 350 -0.520695 6 Br s - 124 -0.486210 3 Br s 349 0.486210 6 Br s - 33 0.468052 1 C d 1 90 -0.468052 2 C d 1 - 18 -0.448445 1 C py 75 -0.448445 2 C py - - Vector 182 Occ=0.000000D+00 E= 7.191171D-01 Symmetry=eu - MO Center= 3.4D-12, 2.2D-12, -2.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.680209 1 C py 75 0.680209 2 C py - 275 0.504397 5 Br s 425 -0.504397 7 Br s - 274 -0.470991 5 Br s 424 0.470991 7 Br s - 31 -0.468052 1 C d -1 88 0.468052 2 C d -1 - 17 0.448445 1 C px 74 0.448445 2 C px - - Vector 183 Occ=0.000000D+00 E= 7.207778D-01 Symmetry=eg - MO Center= 3.1D-12, -1.2D-11, -2.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.794892 3 Br s 350 3.794892 6 Br s - 200 -1.895850 4 Br s 275 -1.899042 5 Br s - 425 -1.899042 7 Br s 500 -1.895850 8 Br s - 14 1.409619 1 C px 15 -1.410989 1 C py - 30 1.412879 1 C d -2 71 -1.409619 2 C px - - Vector 184 Occ=0.000000D+00 E= 7.207778D-01 Symmetry=eg - MO Center= -6.5D-12, -4.3D-12, -3.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.287395 4 Br s 275 -3.285552 5 Br s - 425 -3.285552 7 Br s 500 3.287395 8 Br s - 216 -1.604550 4 Br px 292 -1.603680 5 Br py - 442 1.603680 7 Br py 516 1.604550 8 Br px - 14 -1.410989 1 C px 15 -1.409619 1 C py - - Vector 185 Occ=0.000000D+00 E= 7.404439D-01 Symmetry=a2u - MO Center= -8.3D-14, -7.4D-14, -8.8D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.925663 1 C s 64 -4.925663 2 C s - 16 -3.940013 1 C pz 73 -3.940013 2 C pz - 32 2.311454 1 C d 0 89 -2.311454 2 C d 0 - 6 2.096976 1 C s 63 -2.096976 2 C s - 19 -0.690862 1 C pz 76 -0.690862 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.497406D-01 Symmetry=a1g - MO Center= 1.4D-13, -3.3D-13, 8.6D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.577120 1 C s 64 4.577120 2 C s - 125 -1.856568 3 Br s 200 -1.856568 4 Br s - 275 -1.856568 5 Br s 350 -1.856568 6 Br s - 425 -1.856568 7 Br s 500 -1.856568 8 Br s - 32 -1.483464 1 C d 0 89 -1.483464 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.934964D-01 Symmetry=eu - MO Center= 2.9D-14, -1.0D-13, 2.9D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.168541 4 Br s 500 -2.168541 8 Br s - 275 -2.050909 5 Br s 425 2.050909 7 Br s - 14 -1.726585 1 C px 71 -1.726585 2 C px - 15 -1.567522 1 C py 72 -1.567522 2 C py - 216 -1.155532 4 Br px 516 -1.155532 8 Br px - - Vector 188 Occ=0.000000D+00 E= 7.934964D-01 Symmetry=eu - MO Center= -2.0D-13, 7.3D-13, -2.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.436101 3 Br s 350 -2.436101 6 Br s - 15 -1.726585 1 C py 72 -1.726585 2 C py - 14 1.567522 1 C px 71 1.567522 2 C px - 275 -1.319923 5 Br s 425 1.319923 7 Br s - 200 -1.116178 4 Br s 500 1.116178 8 Br s - - Vector 189 Occ=0.000000D+00 E= 8.264790D-01 Symmetry=eg - MO Center= -7.3D-14, -2.5D-13, 1.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.239987 4 Br s 500 3.239987 8 Br s - 14 -2.828700 1 C px 71 2.828700 2 C px - 17 -2.590058 1 C px 74 2.590058 2 C px - 125 -1.703656 3 Br s 216 -1.711903 4 Br px - 350 -1.703656 6 Br s 516 1.711903 8 Br px - - Vector 190 Occ=0.000000D+00 E= 8.264790D-01 Symmetry=eg - MO Center= 3.0D-13, -6.8D-13, 1.2D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.854213 5 Br s 425 2.854213 7 Br s - 15 2.828700 1 C py 72 -2.828700 2 C py - 125 -2.757608 3 Br s 350 -2.757608 6 Br s - 18 2.590058 1 C py 75 -2.590058 2 C py - 292 1.472639 5 Br py 442 -1.472639 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.721756D-01 Symmetry=a2u - MO Center= -8.5D-14, 5.9D-13, -9.4D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.688023 1 C pz 73 10.688023 2 C pz - 7 -8.712809 1 C s 64 8.712809 2 C s - 32 -3.238934 1 C d 0 89 3.238934 2 C d 0 - 6 -2.667460 1 C s 63 2.667460 2 C s - 19 2.425947 1 C pz 76 2.425947 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.893122D-01 Symmetry=a1g - MO Center= 2.1D-13, 8.9D-14, 9.9D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.312217 1 C s 64 2.312217 2 C s - 19 1.349268 1 C pz 76 -1.349268 2 C pz - 16 1.139163 1 C pz 73 -1.139163 2 C pz - 125 -1.013475 3 Br s 200 -1.013475 4 Br s - 275 -1.013475 5 Br s 350 -1.013475 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.937981D-01 Symmetry=a1u - MO Center= -6.5D-13, -3.1D-13, -7.7D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.596073 4 Br py 291 0.596073 5 Br px - 441 0.596073 7 Br px 517 0.596073 8 Br py - 214 -0.530299 4 Br py 288 -0.530299 5 Br px - 438 -0.530299 7 Br px 514 -0.530299 8 Br py - 141 -0.436356 3 Br px 142 -0.436356 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.058153D-01 Symmetry=eu - MO Center= 5.4D-13, 4.8D-13, -7.6D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.860369 4 Br s 500 -1.860369 8 Br s - 14 -1.518502 1 C px 71 -1.518502 2 C px - 34 -1.213062 1 C d 2 91 1.213062 2 C d 2 - 125 -0.943126 3 Br s 350 0.943126 6 Br s - 218 -0.918707 4 Br pz 275 -0.917243 5 Br s - - Vector 195 Occ=0.000000D+00 E= 9.058153D-01 Symmetry=eu - MO Center= -2.0D-14, 3.3D-14, -3.5D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.618599 5 Br s 425 -1.618599 7 Br s - 125 -1.603655 3 Br s 350 1.603655 6 Br s - 15 1.518502 1 C py 72 1.518502 2 C py - 30 -1.213062 1 C d -2 87 1.213062 2 C d -2 - 293 -0.799313 5 Br pz 443 -0.799313 7 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.093483D-01 Symmetry=eg - MO Center= 1.0D-12, -2.7D-13, 1.7D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.416857 1 C py 75 -1.416857 2 C py - 217 0.895241 4 Br py 517 -0.895241 8 Br py - 214 -0.823984 4 Br py 514 0.823984 8 Br py - 143 0.639961 3 Br pz 368 -0.639961 6 Br pz - 293 -0.636658 5 Br pz 443 0.636658 7 Br pz - - Vector 197 Occ=0.000000D+00 E= 9.093483D-01 Symmetry=eg - MO Center= 1.1D-13, 9.6D-14, 4.2D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.416857 1 C px 74 -1.416857 2 C px - 291 0.764365 5 Br px 441 -0.764365 7 Br px - 218 0.737056 4 Br pz 518 -0.737056 8 Br pz - 288 -0.683804 5 Br px 438 0.683804 7 Br px - 139 -0.598168 3 Br py 364 0.598168 6 Br py - - Vector 198 Occ=0.000000D+00 E= 9.324927D-01 Symmetry=eu - MO Center= -4.3D-13, 3.1D-13, 8.3D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.630445 3 Br s 350 -0.630445 6 Br s - 200 -0.626130 4 Br s 500 0.626130 8 Br s - 14 0.538230 1 C px 71 0.538230 2 C px - 140 -0.522793 3 Br pz 365 -0.522793 6 Br pz - 143 0.519398 3 Br pz 215 0.519215 4 Br pz - - Vector 199 Occ=0.000000D+00 E= 9.324927D-01 Symmetry=eu - MO Center= -8.0D-16, 1.9D-15, -3.2D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.725484 5 Br s 425 -0.725484 7 Br s - 290 -0.601604 5 Br pz 440 -0.601604 7 Br pz - 293 0.597697 5 Br pz 443 0.597697 7 Br pz - 15 0.538230 1 C py 72 0.538230 2 C py - 141 -0.461077 3 Br px 366 -0.461077 6 Br px - - Vector 200 Occ=0.000000D+00 E= 9.483725D-01 Symmetry=a2u - MO Center= 1.8D-13, 2.3D-13, -2.3D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.398232 1 C pz 73 18.398232 2 C pz - 7 -15.294756 1 C s 64 15.294756 2 C s - 32 -5.556795 1 C d 0 89 5.556795 2 C d 0 - 6 -5.420702 1 C s 63 5.420702 2 C s - 216 2.451864 4 Br px 292 -2.451864 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.526355D-01 Symmetry=a1g - MO Center= 3.8D-13, -2.1D-13, -2.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.824340 1 C s 64 2.824340 2 C s - 16 1.596643 1 C pz 73 -1.596643 2 C pz - 6 1.525819 1 C s 63 1.525819 2 C s - 125 -1.226325 3 Br s 200 -1.226325 4 Br s - 275 -1.226325 5 Br s 350 -1.226325 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.535635D-01 Symmetry=eg - MO Center= -2.0D-12, -8.5D-13, -1.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.409114 1 C px 71 -6.409114 2 C px - 17 -4.852915 1 C px 74 4.852915 2 C px - 216 1.664974 4 Br px 516 -1.664974 8 Br px - 34 1.615595 1 C d 2 91 1.615595 2 C d 2 - 33 1.592875 1 C d 1 90 1.592875 2 C d 1 - - Vector 203 Occ=0.000000D+00 E= 9.535635D-01 Symmetry=eg - MO Center= -5.0D-14, 1.3D-13, 2.2D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.409114 1 C py 72 -6.409114 2 C py - 18 -4.852915 1 C py 75 4.852915 2 C py - 30 -1.615595 1 C d -2 87 -1.615595 2 C d -2 - 31 -1.592875 1 C d -1 88 -1.592875 2 C d -1 - 292 1.545925 5 Br py 442 -1.545925 7 Br py - - Vector 204 Occ=0.000000D+00 E= 1.004197D+00 Symmetry=eg - MO Center= -6.7D-13, 3.0D-13, -1.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.098752 1 C py 75 -1.098752 2 C py - 17 0.871298 1 C px 74 -0.871298 2 C px - 142 -0.635187 3 Br py 367 0.635187 6 Br py - 217 -0.588285 4 Br py 517 0.588285 8 Br py - 15 -0.580688 1 C py 72 0.580688 2 C py - - Vector 205 Occ=0.000000D+00 E= 1.004197D+00 Symmetry=eg - MO Center= 9.1D-14, -2.8D-13, -7.0D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.098752 1 C px 74 -1.098752 2 C px - 18 -0.871298 1 C py 75 0.871298 2 C py - 291 -0.703271 5 Br px 441 0.703271 7 Br px - 217 0.584596 4 Br py 517 -0.584596 8 Br py - 14 -0.580688 1 C px 71 0.580688 2 C px - - Vector 206 Occ=0.000000D+00 E= 1.025773D+00 Symmetry=a1u - MO Center= -3.7D-13, -5.4D-13, -1.7D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.496950 4 Br py 291 0.496950 5 Br px - 441 0.496950 7 Br px 517 0.496950 8 Br py - 214 -0.422010 4 Br py 288 -0.422010 5 Br px - 438 -0.422010 7 Br px 514 -0.422010 8 Br py - 141 -0.363793 3 Br px 142 -0.363793 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.042276D+00 Symmetry=a2g - MO Center= -3.7D-13, -3.1D-13, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.633651 4 Br py 291 0.633651 5 Br px - 441 -0.633651 7 Br px 517 -0.633651 8 Br py - 214 -0.552063 4 Br py 288 -0.552063 5 Br px - 438 0.552063 7 Br px 514 0.552063 8 Br py - 141 -0.463865 3 Br px 142 -0.463865 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.047569D+00 Symmetry=eu - MO Center= -7.5D-14, -1.7D-13, 9.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.745855 1 C py 72 1.745855 2 C py - 292 1.522426 5 Br py 442 1.522426 7 Br py - 275 1.437595 5 Br s 425 -1.437595 7 Br s - 216 1.285703 4 Br px 516 1.285703 8 Br px - 14 1.270763 1 C px 71 1.270763 2 C px - - Vector 209 Occ=0.000000D+00 E= 1.047569D+00 Symmetry=eu - MO Center= -1.2D-14, -3.4D-15, 2.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.745855 1 C px 71 1.745855 2 C px - 125 1.521633 3 Br s 350 -1.521633 6 Br s - 15 -1.270763 1 C py 72 -1.270763 2 C py - 142 -1.187245 3 Br py 367 -1.187245 6 Br py - 141 1.143203 3 Br px 366 1.143203 6 Br px - - Vector 210 Occ=0.000000D+00 E= 1.068401D+00 Symmetry=eg - MO Center= -2.6D-12, -3.3D-12, -5.8D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.104402 1 C px 71 -3.104402 2 C px - 216 1.786083 4 Br px 516 -1.786083 8 Br px - 200 -1.760101 4 Br s 500 -1.760101 8 Br s - 125 1.276200 3 Br s 350 1.276200 6 Br s - 141 1.027196 3 Br px 366 -1.027196 6 Br px - - Vector 211 Occ=0.000000D+00 E= 1.068401D+00 Symmetry=eg - MO Center= -2.1D-13, -1.2D-12, 8.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.104402 1 C py 72 -3.104402 2 C py - 292 1.779567 5 Br py 442 -1.779567 7 Br py - 275 1.753009 5 Br s 425 1.753009 7 Br s - 125 -1.295575 3 Br s 350 -1.295575 6 Br s - 142 1.040229 3 Br py 367 -1.040229 6 Br py - - Vector 212 Occ=0.000000D+00 E= 1.074707D+00 Symmetry=a1u - MO Center= 6.7D-14, 3.7D-14, -7.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.384651 4 Br py 291 -0.384651 5 Br px - 441 -0.384651 7 Br px 517 -0.384651 8 Br py - 214 0.362125 4 Br py 288 0.362125 5 Br px - 438 0.362125 7 Br px 514 0.362125 8 Br py - 141 0.281584 3 Br px 142 0.281584 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.079314D+00 Symmetry=eu - MO Center= 2.1D-12, 5.2D-13, 8.7D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.209036 5 Br s 425 -2.209036 7 Br s - 15 2.175822 1 C py 72 2.175822 2 C py - 200 -2.113002 4 Br s 500 2.113002 8 Br s - 14 2.014553 1 C px 71 2.014553 2 C px - 292 1.485816 5 Br py 442 1.485816 7 Br py - - Vector 214 Occ=0.000000D+00 E= 1.079314D+00 Symmetry=eu - MO Center= -3.0D-12, 3.2D-12, -5.4D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.495330 3 Br s 350 -2.495330 6 Br s - 14 2.175822 1 C px 71 2.175822 2 C px - 15 -2.014553 1 C py 72 -2.014553 2 C py - 200 -1.330833 4 Br s 500 1.330833 8 Br s - 142 -1.219259 3 Br py 367 -1.219259 6 Br py - - Vector 215 Occ=0.000000D+00 E= 1.082835D+00 Symmetry=a1g - MO Center= 2.9D-12, -2.8D-12, 3.2D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.011112 1 C s 64 3.011112 2 C s - 19 -1.707308 1 C pz 76 1.707308 2 C pz - 143 1.368237 3 Br pz 218 1.368237 4 Br pz - 293 1.368237 5 Br pz 368 -1.368237 6 Br pz - 443 -1.368237 7 Br pz 518 -1.368237 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.103416D+00 Symmetry=a2g - MO Center= 1.4D-13, 7.7D-14, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.382976 3 Br f 2 404 -0.382976 6 Br f 2 - 250 0.331667 4 Br f -2 325 -0.331667 5 Br f -2 - 475 0.331667 7 Br f -2 550 -0.331667 8 Br f -2 - 251 -0.191300 4 Br f -1 254 -0.191488 4 Br f 2 - 328 0.191300 5 Br f 1 329 -0.191488 5 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.109349D+00 Symmetry=eg - MO Center= -3.0D-13, 2.4D-12, 7.2D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.375335 1 C px 71 -3.375335 2 C px - 125 2.253769 3 Br s 350 2.253769 6 Br s - 200 -1.878317 4 Br s 500 -1.878317 8 Br s - 216 1.696117 4 Br px 516 -1.696117 8 Br px - 141 1.528697 3 Br px 366 -1.528697 6 Br px - - Vector 218 Occ=0.000000D+00 E= 1.109349D+00 Symmetry=eg - MO Center= 8.8D-14, -2.3D-12, -1.0D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.375335 1 C py 72 -3.375335 2 C py - 275 2.385661 5 Br s 425 2.385661 7 Br s - 292 2.067936 5 Br py 442 -2.067936 7 Br py - 200 -1.517981 4 Br s 293 -1.520136 5 Br pz - 443 1.520136 7 Br pz 500 -1.517981 8 Br s - - Vector 219 Occ=0.000000D+00 E= 1.137529D+00 Symmetry=eu - MO Center= -1.2D-13, 6.4D-14, 1.0D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.289685 5 Br s 425 -4.289685 7 Br s - 200 -3.216509 4 Br s 500 3.216509 8 Br s - 18 2.348512 1 C py 75 2.348512 2 C py - 15 2.281397 1 C py 72 2.281397 2 C py - 292 2.021437 5 Br py 442 2.021437 7 Br py - - Vector 220 Occ=0.000000D+00 E= 1.137529D+00 Symmetry=eu - MO Center= 3.7D-13, -2.7D-14, -3.6D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.333703 3 Br s 350 -4.333703 6 Br s - 200 -3.096250 4 Br s 500 3.096250 8 Br s - 17 2.348512 1 C px 74 2.348512 2 C px - 14 2.281397 1 C px 71 2.281397 2 C px - 142 -1.665200 3 Br py 367 -1.665200 6 Br py - - Vector 221 Occ=0.000000D+00 E= 1.137587D+00 Symmetry=a2u - MO Center= 1.3D-12, 2.7D-12, 2.6D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.400657 1 C pz 73 8.400657 2 C pz - 32 -2.821591 1 C d 0 89 2.821591 2 C d 0 - 7 -2.672312 1 C s 64 2.672312 2 C s - 6 -2.483680 1 C s 63 2.483680 2 C s - 125 -1.285157 3 Br s 200 -1.285157 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.164680D+00 Symmetry=a2g - MO Center= -2.5D-12, -8.0D-13, 6.4D-15, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.431161 4 Br py 291 0.431161 5 Br px - 441 -0.431161 7 Br px 517 -0.431161 8 Br py - 214 -0.363855 4 Br py 288 -0.363855 5 Br px - 438 0.363855 7 Br px 514 0.363855 8 Br py - 141 -0.315632 3 Br px 142 -0.315632 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.173807D+00 Symmetry=eu - MO Center= 1.5D-12, 2.2D-12, 5.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.997296 1 C px 71 2.997296 2 C px - 15 -2.525394 1 C py 72 -2.525394 2 C py - 141 1.863886 3 Br px 142 -1.871046 3 Br py - 366 1.863886 6 Br px 367 -1.871046 6 Br py - 30 1.663349 1 C d -2 87 -1.663349 2 C d -2 - - Vector 224 Occ=0.000000D+00 E= 1.173807D+00 Symmetry=eu - MO Center= 1.6D-12, -9.4D-13, 1.5D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.997296 1 C py 72 2.997296 2 C py - 14 2.525394 1 C px 71 2.525394 2 C px - 292 2.324758 5 Br py 442 2.324758 7 Br py - 216 2.109049 4 Br px 516 2.109049 8 Br px - 34 1.663349 1 C d 2 91 -1.663349 2 C d 2 - - Vector 225 Occ=0.000000D+00 E= 1.173808D+00 Symmetry=eg - MO Center= -1.1D-12, -1.3D-12, -1.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.154454 1 C px 74 -3.154454 2 C px - 200 -2.419041 4 Br s 500 -2.419041 8 Br s - 125 1.404860 3 Br s 350 1.404860 6 Br s - 275 1.014181 5 Br s 425 1.014181 7 Br s - 142 -1.007111 3 Br py 367 1.007111 6 Br py - - Vector 226 Occ=0.000000D+00 E= 1.173808D+00 Symmetry=eg - MO Center= 5.5D-13, -3.7D-13, 6.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.154454 1 C py 75 -3.154454 2 C py - 275 2.207730 5 Br s 425 2.207730 7 Br s - 125 -1.982171 3 Br s 350 -1.982171 6 Br s - 141 -0.996085 3 Br px 366 0.996085 6 Br px - 217 -0.985113 4 Br py 517 0.985113 8 Br py - - Vector 227 Occ=0.000000D+00 E= 1.202582D+00 Symmetry=eg - MO Center= 9.6D-14, 2.7D-13, 2.2D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.698903 1 C px 71 -3.698903 2 C px - 200 -3.393983 4 Br s 500 -3.393983 8 Br s - 216 2.653894 4 Br px 516 -2.653894 8 Br px - 17 2.149093 1 C px 74 -2.149093 2 C px - 125 1.809308 3 Br s 350 1.809308 6 Br s - - Vector 228 Occ=0.000000D+00 E= 1.202582D+00 Symmetry=eg - MO Center= -9.2D-14, 1.1D-13, 1.3D-14, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.698903 1 C py 72 -3.698903 2 C py - 275 3.004122 5 Br s 425 3.004122 7 Br s - 125 -2.874429 3 Br s 350 -2.874429 6 Br s - 292 2.352060 5 Br py 442 -2.352060 7 Br py - 18 2.149093 1 C py 75 -2.149093 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.208911D+00 Symmetry=eu - MO Center= 1.4D-12, 7.6D-13, 2.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.269621 1 C px 71 4.269621 2 C px - 200 -3.497046 4 Br s 500 3.497046 8 Br s - 216 2.606592 4 Br px 516 2.606592 8 Br px - 125 1.995782 3 Br s 350 -1.995782 6 Br s - 275 1.501263 5 Br s 425 -1.501263 7 Br s - - Vector 230 Occ=0.000000D+00 E= 1.208911D+00 Symmetry=eu - MO Center= -4.8D-13, 2.5D-12, -5.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.269621 1 C py 72 4.269621 2 C py - 275 3.171286 5 Br s 425 -3.171286 7 Br s - 125 -2.885775 3 Br s 350 2.885775 6 Br s - 292 2.404927 5 Br py 442 2.404927 7 Br py - 142 1.749498 3 Br py 367 1.749498 6 Br py - - Vector 231 Occ=0.000000D+00 E= 1.225670D+00 Symmetry=a1g - MO Center= -4.0D-13, -2.0D-12, -2.5D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.200584 1 C s 64 11.200584 2 C s - 125 -4.540659 3 Br s 200 -4.540659 4 Br s - 275 -4.540659 5 Br s 350 -4.540659 6 Br s - 425 -4.540659 7 Br s 500 -4.540659 8 Br s - 216 3.446789 4 Br px 292 -3.446789 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.247618D+00 Symmetry=a2u - MO Center= -2.2D-13, -4.9D-14, -3.9D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.480439 1 C pz 73 7.480439 2 C pz - 32 -2.515022 1 C d 0 89 2.515022 2 C d 0 - 6 -2.029711 1 C s 63 2.029711 2 C s - 19 -1.748317 1 C pz 76 -1.748317 2 C pz - 216 1.581830 4 Br px 292 -1.581830 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.251493D+00 Symmetry=a2g - MO Center= -2.7D-11, 6.1D-12, -1.1D-11, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.949351 4 Br py 291 0.949351 5 Br px - 441 -0.949351 7 Br px 517 -0.949351 8 Br py - 214 -0.774126 4 Br py 288 -0.774126 5 Br px - 438 0.774126 7 Br px 514 0.774126 8 Br py - 141 -0.694973 3 Br px 142 -0.694973 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.252658D+00 Symmetry=eu - MO Center= -1.5D-13, -1.2D-12, 1.8D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.946732 1 C px 71 8.946732 2 C px - 200 -5.188070 4 Br s 500 5.188070 8 Br s - 125 4.600389 3 Br s 350 -4.600389 6 Br s - 216 4.557042 4 Br px 516 4.557042 8 Br px - 30 3.005345 1 C d -2 87 -3.005345 2 C d -2 - - Vector 235 Occ=0.000000D+00 E= 1.252658D+00 Symmetry=eu - MO Center= 2.0D-11, -1.6D-12, 6.0D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.946732 1 C py 72 8.946732 2 C py - 275 5.651369 5 Br s 425 -5.651369 7 Br s - 292 4.957425 5 Br py 442 4.957425 7 Br py - 125 -3.334631 3 Br s 350 3.334631 6 Br s - 34 3.005345 1 C d 2 91 -3.005345 2 C d 2 - - Vector 236 Occ=0.000000D+00 E= 1.254762D+00 Symmetry=a1u - MO Center= -3.8D-12, 1.3D-12, 1.1D-11, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.840653 4 Br py 291 0.840653 5 Br px - 441 0.840653 7 Br px 517 0.840653 8 Br py - 214 -0.694588 4 Br py 288 -0.694588 5 Br px - 438 -0.694588 7 Br px 514 -0.694588 8 Br py - 141 -0.615401 3 Br px 142 -0.615401 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.263835D+00 Symmetry=eg - MO Center= 7.5D-12, 4.8D-13, -1.0D-11, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.057509 1 C px 71 -5.057509 2 C px - 125 4.901490 3 Br s 350 4.901490 6 Br s - 200 -3.400010 4 Br s 500 -3.400010 8 Br s - 15 -3.208899 1 C py 72 3.208899 2 C py - 142 -2.560978 3 Br py 367 2.560978 6 Br py - - Vector 238 Occ=0.000000D+00 E= 1.263835D+00 Symmetry=eg - MO Center= 2.7D-12, -4.0D-12, 5.7D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.057509 1 C py 72 -5.057509 2 C py - 275 4.792873 5 Br s 425 4.792873 7 Br s - 200 -3.696757 4 Br s 500 -3.696757 8 Br s - 292 3.319876 5 Br py 442 -3.319876 7 Br py - 14 3.208899 1 C px 71 -3.208899 2 C px - - Vector 239 Occ=0.000000D+00 E= 1.290535D+00 Symmetry=a1g - MO Center= -9.8D-13, -2.4D-15, -1.5D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.408872 1 C s 63 1.408872 2 C s - 7 -0.821224 1 C s 64 -0.821224 2 C s - 13 0.432661 1 C pz 70 -0.432661 2 C pz - 216 0.361492 4 Br px 292 -0.361492 5 Br py - 442 0.361492 7 Br py 516 -0.361492 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.319149D+00 Symmetry=eg - MO Center= -3.3D-12, -1.3D-12, -3.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.721185 4 Br s 500 3.721185 8 Br s - 17 -3.109478 1 C px 74 3.109478 2 C px - 14 -2.829361 1 C px 71 2.829361 2 C px - 216 -2.794215 4 Br px 516 2.794215 8 Br px - 125 -2.239251 3 Br s 350 -2.239251 6 Br s - - Vector 241 Occ=0.000000D+00 E= 1.319149D+00 Symmetry=eg - MO Center= -4.3D-13, 3.3D-12, -8.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.441259 5 Br s 425 3.441259 7 Br s - 18 3.109478 1 C py 75 -3.109478 2 C py - 125 -3.004022 3 Br s 350 -3.004022 6 Br s - 15 2.829361 1 C py 72 -2.829361 2 C py - 292 2.535389 5 Br py 442 -2.535389 7 Br py - - Vector 242 Occ=0.000000D+00 E= 1.334375D+00 Symmetry=a2u - MO Center= 2.0D-12, -4.8D-12, 1.4D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.035816 1 C s 64 -5.035816 2 C s - 6 -1.120974 1 C s 63 1.120974 2 C s - 16 -0.575555 1 C pz 73 -0.575555 2 C pz - 125 -0.467725 3 Br s 200 -0.467725 4 Br s - 275 -0.467725 5 Br s 350 0.467725 6 Br s - - Vector 243 Occ=0.000000D+00 E= 1.369910D+00 Symmetry=eu - MO Center= -2.8D-14, -3.8D-14, -7.9D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.932803 3 Br s 350 -1.932803 6 Br s - 200 -1.435832 4 Br s 500 1.435832 8 Br s - 143 -1.360363 3 Br pz 368 -1.360363 6 Br pz - 17 1.224648 1 C px 74 1.224648 2 C px - 218 1.010580 4 Br pz 518 1.010580 8 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.369910D+00 Symmetry=eu - MO Center= -4.3D-13, -6.9D-13, 1.5D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.944882 5 Br s 425 -1.944882 7 Br s - 200 -1.402830 4 Br s 500 1.402830 8 Br s - 293 -1.368865 5 Br pz 443 -1.368865 7 Br pz - 18 1.224648 1 C py 75 1.224648 2 C py - 218 0.987353 4 Br pz 518 0.987353 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.389978D+00 Symmetry=a1g - MO Center= 7.4D-13, 1.4D-13, 3.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.319974 1 C s 64 6.319974 2 C s - 6 3.092577 1 C s 63 3.092577 2 C s - 16 2.861086 1 C pz 73 -2.861086 2 C pz - 125 -2.743275 3 Br s 200 -2.743275 4 Br s - 275 -2.743275 5 Br s 350 -2.743275 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.430914D+00 Symmetry=eg - MO Center= 7.0D-13, -2.2D-12, -3.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.324823 1 C py 72 -4.324823 2 C py - 18 -3.350399 1 C py 75 3.350399 2 C py - 14 -2.625208 1 C px 71 2.625208 2 C px - 31 -2.325826 1 C d -1 88 -2.325826 2 C d -1 - 17 2.033723 1 C px 74 -2.033723 2 C px - - Vector 247 Occ=0.000000D+00 E= 1.430914D+00 Symmetry=eg - MO Center= 1.1D-13, 3.0D-13, 2.8D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.324823 1 C px 71 -4.324823 2 C px - 17 -3.350399 1 C px 74 3.350399 2 C px - 15 2.625208 1 C py 72 -2.625208 2 C py - 33 2.325826 1 C d 1 90 2.325826 2 C d 1 - 18 -2.033723 1 C py 75 2.033723 2 C py - - Vector 248 Occ=0.000000D+00 E= 1.434272D+00 Symmetry=a2u - MO Center= -2.7D-12, 4.7D-12, -4.1D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.391581 1 C s 64 -25.391581 2 C s - 16 -5.241398 1 C pz 73 -5.241398 2 C pz - 125 -4.277161 3 Br s 200 -4.277161 4 Br s - 275 -4.277161 5 Br s 350 4.277161 6 Br s - 425 4.277161 7 Br s 500 4.277161 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.437679D+00 Symmetry=eu - MO Center= 1.4D-13, -3.7D-13, -1.3D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.121928 1 C d -2 87 -1.121928 2 C d -2 - 34 -0.921414 1 C d 2 91 0.921414 2 C d 2 - 18 0.827165 1 C py 75 0.827165 2 C py - 237 0.704253 4 Br d -2 537 -0.704253 8 Br d -2 - 217 -0.682691 4 Br py 517 -0.682691 8 Br py - - Vector 250 Occ=0.000000D+00 E= 1.437679D+00 Symmetry=eu - MO Center= -2.1D-13, 5.9D-13, -2.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.121928 1 C d 2 91 -1.121928 2 C d 2 - 30 0.921414 1 C d -2 87 -0.921414 2 C d -2 - 17 -0.827165 1 C px 74 -0.827165 2 C px - 312 0.683958 5 Br d -2 462 -0.683958 7 Br d -2 - 291 0.649714 5 Br px 441 0.649714 7 Br px - - Vector 251 Occ=0.000000D+00 E= 1.461103D+00 Symmetry=a2u - MO Center= 6.6D-13, -9.6D-13, 6.7D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.616790 1 C pz 73 2.616790 2 C pz - 32 -2.248861 1 C d 0 89 2.248861 2 C d 0 - 19 2.071961 1 C pz 76 2.071961 2 C pz - 6 -1.714345 1 C s 63 1.714345 2 C s - 7 -1.581771 1 C s 64 1.581771 2 C s - - Vector 252 Occ=0.000000D+00 E= 1.467215D+00 Symmetry=a1u - MO Center= -6.6D-13, -1.1D-13, -1.8D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.571970 4 Br d -1 310 -0.571970 5 Br d 1 - 460 0.571970 7 Br d 1 533 -0.571970 8 Br d -1 - 158 -0.418711 3 Br d -1 160 0.418711 3 Br d 1 - 383 0.418711 6 Br d -1 385 -0.418711 6 Br d 1 - 238 -0.410155 4 Br d -1 315 0.410155 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.494335D+00 Symmetry=a1g - MO Center= -1.9D-12, 1.1D-13, -1.7D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.177132 1 C s 64 2.177132 2 C s - 19 -1.957255 1 C pz 76 1.957255 2 C pz - 16 1.531802 1 C pz 73 -1.531802 2 C pz - 32 0.729428 1 C d 0 89 0.729428 2 C d 0 - 125 -0.721495 3 Br s 200 -0.721495 4 Br s - - Vector 254 Occ=0.000000D+00 E= 1.513856D+00 Symmetry=eu - MO Center= 3.0D-12, 7.8D-13, 1.7D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 11.855050 4 Br s 275 -11.846157 5 Br s - 425 11.846157 7 Br s 500 -11.855050 8 Br s - 216 -7.238660 4 Br px 292 -7.233326 5 Br py - 442 -7.233326 7 Br py 516 -7.238660 8 Br px - 14 -6.967899 1 C px 15 -6.958848 1 C py - - Vector 255 Occ=0.000000D+00 E= 1.513856D+00 Symmetry=eu - MO Center= 4.8D-12, -3.2D-12, -8.2D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 13.683898 3 Br s 350 -13.683898 6 Br s - 14 6.958848 1 C px 15 -6.967899 1 C py - 71 6.958848 2 C px 72 -6.967899 2 C py - 200 -6.834248 4 Br s 275 -6.849650 5 Br s - 425 6.849650 7 Br s 500 6.834248 8 Br s - - Vector 256 Occ=0.000000D+00 E= 1.536649D+00 Symmetry=eu - MO Center= 5.9D-13, 1.9D-13, 7.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.495869 4 Br s 500 -3.495869 8 Br s - 275 -3.430694 5 Br s 425 3.430694 7 Br s - 216 -2.176574 4 Br px 516 -2.176574 8 Br px - 292 -2.135880 5 Br py 442 -2.135880 7 Br py - 14 -1.951686 1 C px 71 -1.951686 2 C px - - Vector 257 Occ=0.000000D+00 E= 1.536649D+00 Symmetry=eu - MO Center= 6.4D-13, -2.0D-13, 3.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.999053 3 Br s 350 -3.999053 6 Br s - 275 -2.055969 5 Br s 425 2.055969 7 Br s - 15 -1.951686 1 C py 72 -1.951686 2 C py - 200 -1.943083 4 Br s 500 1.943083 8 Br s - 14 1.889090 1 C px 71 1.889090 2 C px - - Vector 258 Occ=0.000000D+00 E= 1.539719D+00 Symmetry=a1g - MO Center= -2.4D-13, 4.5D-13, -1.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.719081 1 C s 63 1.719081 2 C s - 7 -1.032373 1 C s 64 -1.032373 2 C s - 159 -0.587751 3 Br d 0 234 -0.587751 4 Br d 0 - 309 -0.587751 5 Br d 0 384 -0.587751 6 Br d 0 - 459 -0.587751 7 Br d 0 534 -0.587751 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.563775D+00 Symmetry=eg - MO Center= -6.1D-12, -3.6D-12, 6.0D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.546613 1 C px 74 -4.546613 2 C px - 200 -4.009799 4 Br s 500 -4.009799 8 Br s - 33 -3.054747 1 C d 1 90 -3.054747 2 C d 1 - 275 2.748139 5 Br s 425 2.748139 7 Br s - 18 2.324694 1 C py 75 -2.324694 2 C py - - Vector 260 Occ=0.000000D+00 E= 1.563775D+00 Symmetry=eg - MO Center= -1.6D-12, 1.3D-12, 2.5D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.546613 1 C py 75 -4.546613 2 C py - 125 -3.901697 3 Br s 350 -3.901697 6 Br s - 31 3.054747 1 C d -1 88 3.054747 2 C d -1 - 275 3.043478 5 Br s 425 3.043478 7 Br s - 17 -2.324694 1 C px 74 2.324694 2 C px - - Vector 261 Occ=0.000000D+00 E= 1.577991D+00 Symmetry=eu - MO Center= -4.2D-13, 5.9D-13, -8.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.759164 5 Br s 425 -1.759164 7 Br s - 200 -1.389202 4 Br s 500 1.389202 8 Br s - 15 1.241557 1 C py 72 1.241557 2 C py - 274 -1.083448 5 Br s 424 1.083448 7 Br s - 292 0.971958 5 Br py 442 0.971958 7 Br py - - Vector 262 Occ=0.000000D+00 E= 1.577991D+00 Symmetry=eu - MO Center= -3.7D-14, -5.3D-13, 5.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.817710 3 Br s 350 -1.817710 6 Br s - 14 1.241557 1 C px 71 1.241557 2 C px - 200 -1.229251 4 Br s 500 1.229251 8 Br s - 124 -1.119506 3 Br s 349 1.119506 6 Br s - 291 -0.990664 5 Br px 441 -0.990664 7 Br px - - Vector 263 Occ=0.000000D+00 E= 1.583367D+00 Symmetry=a2u - MO Center= 6.4D-12, 3.0D-12, 4.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.314573 1 C s 64 -17.314573 2 C s - 6 4.742798 1 C s 63 -4.742798 2 C s - 16 -3.756927 1 C pz 73 -3.756927 2 C pz - 125 -3.268895 3 Br s 200 -3.268895 4 Br s - 275 -3.268895 5 Br s 350 3.268895 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.588841D+00 Symmetry=eg - MO Center= -3.8D-14, -1.3D-12, -9.5D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.478791 5 Br s 425 -1.478791 7 Br s - 200 1.370709 4 Br s 500 1.370709 8 Br s - 15 -1.064197 1 C py 72 1.064197 2 C py - 31 -1.017904 1 C d -1 88 -1.017904 2 C d -1 - 292 -0.984398 5 Br py 442 0.984398 7 Br py - - Vector 265 Occ=0.000000D+00 E= 1.588841D+00 Symmetry=eg - MO Center= 4.8D-13, -6.5D-14, -1.0D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.645159 3 Br s 350 1.645159 6 Br s - 14 1.064197 1 C px 71 -1.064197 2 C px - 33 -1.017904 1 C d 1 90 -1.017904 2 C d 1 - 15 -0.932988 1 C py 72 0.932988 2 C py - 200 -0.916182 4 Br s 500 -0.916182 8 Br s - - Vector 266 Occ=0.000000D+00 E= 1.633904D+00 Symmetry=eg - MO Center= -2.0D-12, 2.2D-12, 4.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.520679 3 Br s 350 6.520679 6 Br s - 15 -4.158326 1 C py 72 4.158326 2 C py - 14 4.022023 1 C px 71 -4.022023 2 C px - 275 -3.354433 5 Br s 425 -3.354433 7 Br s - 200 -3.166247 4 Br s 500 -3.166247 8 Br s - - Vector 267 Occ=0.000000D+00 E= 1.633904D+00 Symmetry=eg - MO Center= 4.1D-13, 2.9D-13, 1.4D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.701399 4 Br s 500 5.701399 8 Br s - 275 -5.592749 5 Br s 425 -5.592749 7 Br s - 14 -4.158326 1 C px 71 4.158326 2 C px - 15 -4.022023 1 C py 72 4.022023 2 C py - 216 -3.699963 4 Br px 516 3.699963 8 Br px - - Vector 268 Occ=0.000000D+00 E= 1.638532D+00 Symmetry=a1g - MO Center= -4.8D-13, 3.6D-13, -1.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.261098 1 C s 64 9.261098 2 C s - 125 -3.526815 3 Br s 200 -3.526815 4 Br s - 275 -3.526815 5 Br s 350 -3.526815 6 Br s - 425 -3.526815 7 Br s 500 -3.526815 8 Br s - 19 2.565404 1 C pz 76 -2.565404 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.716458D+00 Symmetry=eg - MO Center= 3.6D-13, 1.0D-13, 2.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.657171 1 C px 71 -6.657171 2 C px - 200 -6.666906 4 Br s 500 -6.666906 8 Br s - 17 5.554047 1 C px 74 -5.554047 2 C px - 275 3.819530 5 Br s 425 3.819530 7 Br s - 216 3.236889 4 Br px 516 -3.236889 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.716458D+00 Symmetry=eg - MO Center= -1.1D-12, 1.7D-14, 2.0D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.657171 1 C py 72 -6.657171 2 C py - 125 -6.054347 3 Br s 350 -6.054347 6 Br s - 18 5.554047 1 C py 75 -5.554047 2 C py - 275 5.493073 5 Br s 425 5.493073 7 Br s - 292 2.558600 5 Br py 442 -2.558600 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.740246D+00 Symmetry=a2g - MO Center= -3.9D-13, -1.9D-13, 1.2D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.570380 4 Br d -1 310 -0.570380 5 Br d 1 - 460 -0.570380 7 Br d 1 533 0.570380 8 Br d -1 - 238 -0.557502 4 Br d -1 315 0.557502 5 Br d 1 - 465 0.557502 7 Br d 1 538 -0.557502 8 Br d -1 - 158 -0.417547 3 Br d -1 160 0.417547 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.745552D+00 Symmetry=a2u - MO Center= 6.6D-13, 3.8D-13, -1.1D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.496202 1 C pz 73 13.496202 2 C pz - 7 -11.705195 1 C s 64 11.705195 2 C s - 19 5.568310 1 C pz 76 5.568310 2 C pz - 125 -3.861225 3 Br s 200 -3.861225 4 Br s - 275 -3.861225 5 Br s 350 3.861225 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.776924D+00 Symmetry=eu - MO Center= -6.6D-12, -1.0D-13, -9.2D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.762736 1 C py 72 2.762736 2 C py - 275 2.705204 5 Br s 425 -2.705204 7 Br s - 200 -2.158958 4 Br s 500 2.158958 8 Br s - 14 1.862988 1 C px 71 1.862988 2 C px - 292 1.783900 5 Br py 442 1.783900 7 Br py - - Vector 274 Occ=0.000000D+00 E= 1.776924D+00 Symmetry=eu - MO Center= 5.4D-13, -3.9D-13, -1.7D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.808325 3 Br s 350 -2.808325 6 Br s - 14 2.762736 1 C px 71 2.762736 2 C px - 200 -1.877226 4 Br s 500 1.877226 8 Br s - 15 -1.862988 1 C py 72 -1.862988 2 C py - 142 -1.394740 3 Br py 367 -1.394740 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.797864D+00 Symmetry=a1g - MO Center= 1.3D-13, 3.6D-13, 9.8D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.094683 1 C s 64 4.094683 2 C s - 125 -1.836570 3 Br s 200 -1.836570 4 Br s - 275 -1.836570 5 Br s 350 -1.836570 6 Br s - 425 -1.836570 7 Br s 500 -1.836570 8 Br s - 16 -1.794052 1 C pz 73 1.794052 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.822925D+00 Symmetry=eg - MO Center= -3.4D-12, 1.4D-12, -2.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.447434 4 Br s 500 -5.447434 8 Br s - 14 5.162355 1 C px 71 -5.162355 2 C px - 125 4.861045 3 Br s 350 4.861045 6 Br s - 216 3.884423 4 Br px 516 -3.884423 8 Br px - 141 2.707783 3 Br px 366 -2.707783 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.822925D+00 Symmetry=eg - MO Center= 2.3D-13, -2.1D-13, 2.3D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.951603 5 Br s 425 5.951603 7 Br s - 15 5.162355 1 C py 72 -5.162355 2 C py - 292 4.198481 5 Br py 442 -4.198481 7 Br py - 125 -3.483630 3 Br s 350 -3.483630 6 Br s - 200 -2.467974 4 Br s 500 -2.467974 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.843866D+00 Symmetry=a1g - MO Center= -1.9D-13, -1.8D-13, -2.9D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.957103 1 C s 63 2.957103 2 C s - 32 -2.622701 1 C d 0 89 -2.622701 2 C d 0 - 7 1.007166 1 C s 64 1.007166 2 C s - 5 -0.976356 1 C s 62 -0.976356 2 C s - 240 0.932480 4 Br d 1 313 0.932480 5 Br d -1 - - Vector 279 Occ=0.000000D+00 E= 1.859127D+00 Symmetry=eg - MO Center= -6.9D-12, -1.3D-12, -6.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.653681 1 C d -1 88 1.653681 2 C d -1 - 15 -1.186128 1 C py 72 1.186128 2 C py - 125 -1.115871 3 Br s 350 -1.115871 6 Br s - 33 1.064719 1 C d 1 90 1.064719 2 C d 1 - 162 0.844616 3 Br d -2 387 0.844616 6 Br d -2 - - Vector 280 Occ=0.000000D+00 E= 1.859127D+00 Symmetry=eg - MO Center= -1.6D-12, -7.8D-13, -4.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.653681 1 C d 1 90 1.653681 2 C d 1 - 14 1.186128 1 C px 71 -1.186128 2 C px - 200 1.087254 4 Br s 500 1.087254 8 Br s - 31 -1.064719 1 C d -1 88 -1.064719 2 C d -1 - 216 -0.939616 4 Br px 516 0.939616 8 Br px - - Vector 281 Occ=0.000000D+00 E= 1.869669D+00 Symmetry=eu - MO Center= 3.3D-12, 3.3D-12, 5.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.892479 1 C py 75 1.892479 2 C py - 34 -1.870328 1 C d 2 91 1.870328 2 C d 2 - 275 1.522764 5 Br s 425 -1.522764 7 Br s - 274 -1.481869 5 Br s 424 1.481869 7 Br s - 17 1.374567 1 C px 74 1.374567 2 C px - - Vector 282 Occ=0.000000D+00 E= 1.869669D+00 Symmetry=eu - MO Center= 5.7D-12, -1.8D-12, 3.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.892479 1 C px 74 1.892479 2 C px - 30 -1.870328 1 C d -2 87 1.870328 2 C d -2 - 125 1.610899 3 Br s 350 -1.610899 6 Br s - 124 -1.567636 3 Br s 349 1.567636 6 Br s - 18 -1.374567 1 C py 75 -1.374567 2 C py - - Vector 283 Occ=0.000000D+00 E= 1.883574D+00 Symmetry=a1u - MO Center= 1.1D-12, 4.6D-13, -2.1D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.694560 3 Br d 2 391 -0.694560 6 Br d 2 - 161 -0.628274 3 Br d 2 386 0.628274 6 Br d 2 - 237 0.601506 4 Br d -2 312 -0.601506 5 Br d -2 - 462 0.601506 7 Br d -2 537 -0.601506 8 Br d -2 - 232 -0.544102 4 Br d -2 307 0.544102 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.890027D+00 Symmetry=a2u - MO Center= 6.9D-12, -9.4D-13, 3.9D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.536268 1 C pz 73 10.536268 2 C pz - 7 -6.348131 1 C s 64 6.348131 2 C s - 32 -3.970084 1 C d 0 89 3.970084 2 C d 0 - 125 -2.835287 3 Br s 200 -2.835287 4 Br s - 275 -2.835287 5 Br s 350 2.835287 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.902836D+00 Symmetry=eu - MO Center= -2.9D-13, -1.6D-12, 1.1D-11, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.906431 1 C px 71 2.906431 2 C px - 141 2.197947 3 Br px 366 2.197947 6 Br px - 216 2.074526 4 Br px 516 2.074526 8 Br px - 15 -1.958021 1 C py 72 -1.958021 2 C py - 30 1.945920 1 C d -2 87 -1.945920 2 C d -2 - - Vector 286 Occ=0.000000D+00 E= 1.902836D+00 Symmetry=eu - MO Center= 2.0D-12, 6.9D-13, 3.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.906431 1 C py 72 2.906431 2 C py - 292 2.649924 5 Br py 442 2.649924 7 Br py - 216 2.018450 4 Br px 516 2.018450 8 Br px - 14 1.958021 1 C px 71 1.958021 2 C px - 34 1.945920 1 C d 2 91 -1.945920 2 C d 2 - - Vector 287 Occ=0.000000D+00 E= 1.924946D+00 Symmetry=a2g - MO Center= 2.2D-12, 2.0D-12, 2.1D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.830258 3 Br d 2 391 0.830258 6 Br d 2 - 237 0.719024 4 Br d -2 312 -0.719024 5 Br d -2 - 462 -0.719024 7 Br d -2 537 0.719024 8 Br d -2 - 161 -0.630570 3 Br d 2 386 -0.630570 6 Br d 2 - 232 -0.546090 4 Br d -2 307 0.546090 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.998285D+00 Symmetry=eu - MO Center= -3.6D-13, -4.0D-13, -5.6D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 3.033536 4 Br s 499 -3.033536 8 Br s - 14 -2.188882 1 C px 71 -2.188882 2 C px - 124 -2.156884 3 Br s 349 2.156884 6 Br s - 198 -2.077670 4 Br s 498 2.077670 8 Br s - 33 1.554132 1 C d 1 90 -1.554132 2 C d 1 - - Vector 289 Occ=0.000000D+00 E= 1.998285D+00 Symmetry=eu - MO Center= 9.1D-14, -1.2D-13, -2.9D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.996690 5 Br s 424 -2.996690 7 Br s - 124 -2.257548 3 Br s 349 2.257548 6 Br s - 15 2.188882 1 C py 72 2.188882 2 C py - 273 -2.052434 5 Br s 423 2.052434 7 Br s - 31 1.554132 1 C d -1 88 -1.554132 2 C d -1 - - Vector 290 Occ=0.000000D+00 E= 2.064080D+00 Symmetry=a2u - MO Center= 1.4D-13, -1.0D-13, -8.8D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.104842 1 C pz 73 1.104842 2 C pz - 124 1.109348 3 Br s 199 1.109348 4 Br s - 274 1.109348 5 Br s 349 -1.109348 6 Br s - 424 -1.109348 7 Br s 499 -1.109348 8 Br s - 6 0.948822 1 C s 63 -0.948822 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.093872D+00 Symmetry=eg - MO Center= 2.4D-13, -9.3D-14, 3.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.045992 1 C px 71 -4.045992 2 C px - 216 2.387330 4 Br px 516 -2.387330 8 Br px - 199 -2.281630 4 Br s 499 -2.281630 8 Br s - 198 1.999214 4 Br s 498 1.999214 8 Br s - 200 -1.931384 4 Br s 500 -1.931384 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.093872D+00 Symmetry=eg - MO Center= 2.5D-13, -3.6D-13, -1.2D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.045992 1 C py 72 -4.045992 2 C py - 124 -2.002628 3 Br s 292 2.011573 5 Br py - 349 -2.002628 6 Br s 442 -2.011573 7 Br py - 274 1.949272 5 Br s 424 1.949272 7 Br s - 123 1.754746 3 Br s 348 1.754746 6 Br s - - Vector 293 Occ=0.000000D+00 E= 2.109147D+00 Symmetry=a1u - MO Center= 8.8D-14, -8.7D-15, -3.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.615415 1 C f -3 48 0.615415 1 C f 3 - 99 0.615415 2 C f -3 105 0.615415 2 C f 3 - 166 0.569810 3 Br d 2 391 -0.569810 6 Br d 2 - 237 0.493470 4 Br d -2 312 -0.493470 5 Br d -2 - 462 0.493470 7 Br d -2 537 -0.493470 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.127600D+00 Symmetry=a1g - MO Center= -2.0D-13, 1.1D-13, -9.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.191362 1 C s 64 7.191362 2 C s - 6 -4.118981 1 C s 63 -4.118981 2 C s - 124 -2.420103 3 Br s 199 -2.420103 4 Br s - 274 -2.420103 5 Br s 349 -2.420103 6 Br s - 424 -2.420103 7 Br s 499 -2.420103 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.166033D+00 Symmetry=eu - MO Center= 1.2D-13, 6.5D-14, -8.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.775421 1 C d 2 91 -2.775421 2 C d 2 - 31 -1.179033 1 C d -1 88 1.179033 2 C d -1 - 142 1.001685 3 Br py 367 1.001685 6 Br py - 217 0.966197 4 Br py 517 0.966197 8 Br py - 166 0.959431 3 Br d 2 391 -0.959431 6 Br d 2 - - Vector 296 Occ=0.000000D+00 E= 2.166033D+00 Symmetry=eu - MO Center= 2.6D-13, -4.2D-13, -1.3D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.775421 1 C d -2 87 -2.775421 2 C d -2 - 291 1.220522 5 Br px 441 1.220522 7 Br px - 33 1.179033 1 C d 1 90 -1.179033 2 C d 1 - 217 -0.895760 4 Br py 517 -0.895760 8 Br py - 125 0.805518 3 Br s 350 -0.805518 6 Br s - - Vector 297 Occ=0.000000D+00 E= 2.185718D+00 Symmetry=eg - MO Center= -2.3D-13, -1.2D-12, 1.7D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.766264 1 C py 72 -7.766264 2 C py - 31 -4.596404 1 C d -1 88 -4.596404 2 C d -1 - 18 -2.856718 1 C py 75 2.856718 2 C py - 292 1.790227 5 Br py 442 -1.790227 7 Br py - 293 -1.750104 5 Br pz 443 1.750104 7 Br pz - - Vector 298 Occ=0.000000D+00 E= 2.185718D+00 Symmetry=eg - MO Center= -6.0D-13, 4.8D-13, 1.6D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.766264 1 C px 71 -7.766264 2 C px - 33 4.596404 1 C d 1 90 4.596404 2 C d 1 - 17 -2.856718 1 C px 74 2.856718 2 C px - 216 1.821719 4 Br px 516 -1.821719 8 Br px - 218 1.795379 4 Br pz 518 -1.795379 8 Br pz - - Vector 299 Occ=0.000000D+00 E= 2.201718D+00 Symmetry=a2u - MO Center= 5.5D-13, 1.7D-12, -1.1D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.805922 1 C s 64 -10.805922 2 C s - 16 -5.339703 1 C pz 73 -5.339703 2 C pz - 6 4.921994 1 C s 63 -4.921994 2 C s - 32 3.679016 1 C d 0 89 -3.679016 2 C d 0 - 19 -1.895613 1 C pz 76 -1.895613 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.238927D+00 Symmetry=a2g - MO Center= 8.2D-13, 4.8D-13, 5.3D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.609573 1 C f -3 48 0.609573 1 C f 3 - 99 -0.609573 2 C f -3 105 -0.609573 2 C f 3 - 217 -0.399299 4 Br py 291 -0.399299 5 Br px - 441 0.399299 7 Br px 517 0.399299 8 Br py - 166 0.388235 3 Br d 2 391 0.388235 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.250568D+00 Symmetry=eu - MO Center= -4.8D-13, 2.8D-14, -2.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.211395 1 C d 2 91 -2.211395 2 C d 2 - 31 -1.066990 1 C d -1 88 1.066990 2 C d -1 - 15 -0.956151 1 C py 72 -0.956151 2 C py - 141 0.886786 3 Br px 366 0.886786 6 Br px - 275 -0.836589 5 Br s 425 0.836589 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.250568D+00 Symmetry=eu - MO Center= -3.5D-13, -4.7D-13, -2.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.211395 1 C d -2 87 -2.211395 2 C d -2 - 33 1.066990 1 C d 1 90 -1.066990 2 C d 1 - 291 1.061095 5 Br px 441 1.061095 7 Br px - 14 -0.956151 1 C px 71 -0.956151 2 C px - 217 -0.833126 4 Br py 517 -0.833126 8 Br py - - Vector 303 Occ=0.000000D+00 E= 2.293975D+00 Symmetry=a2u - MO Center= -9.7D-14, 1.6D-13, -3.2D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.685075 1 C pz 73 16.685075 2 C pz - 7 -11.592593 1 C s 64 11.592593 2 C s - 6 -6.464309 1 C s 63 6.464309 2 C s - 32 -4.200166 1 C d 0 89 4.200166 2 C d 0 - 124 -2.154832 3 Br s 199 -2.154832 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.311439D+00 Symmetry=eg - MO Center= 2.2D-14, 2.7D-13, -3.3D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.170414 1 C d -1 88 2.170414 2 C d -1 - 18 2.157265 1 C py 75 -2.157265 2 C py - 275 1.586979 5 Br s 425 1.586979 7 Br s - 34 -1.538619 1 C d 2 91 -1.538619 2 C d 2 - 15 -1.294129 1 C py 72 1.294129 2 C py - - Vector 305 Occ=0.000000D+00 E= 2.311439D+00 Symmetry=eg - MO Center= -8.3D-14, 3.1D-14, -2.8D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -2.170414 1 C d 1 90 -2.170414 2 C d 1 - 17 2.157265 1 C px 74 -2.157265 2 C px - 30 -1.538619 1 C d -2 87 -1.538619 2 C d -2 - 200 -1.492835 4 Br s 500 -1.492835 8 Br s - 14 -1.294129 1 C px 71 1.294129 2 C px - - Vector 306 Occ=0.000000D+00 E= 2.341558D+00 Symmetry=a1g - MO Center= -1.0D-12, 7.8D-14, 1.9D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.792319 1 C s 63 3.792319 2 C s - 7 3.028592 1 C s 64 3.028592 2 C s - 16 2.723394 1 C pz 73 -2.723394 2 C pz - 216 1.748518 4 Br px 292 -1.748518 5 Br py - 442 1.748518 7 Br py 516 -1.748518 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.344471D+00 Symmetry=a2u - MO Center= 3.8D-14, -2.6D-13, -1.9D-12, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -9.018122 1 C pz 73 -9.018122 2 C pz - 6 8.841243 1 C s 63 -8.841243 2 C s - 32 3.597428 1 C d 0 89 -3.597428 2 C d 0 - 5 -2.751046 1 C s 62 2.751046 2 C s - 124 2.006478 3 Br s 199 2.006478 4 Br s - - Vector 308 Occ=0.000000D+00 E= 2.374204D+00 Symmetry=eg - MO Center= -4.8D-14, -1.7D-13, 1.2D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.160060 1 C d 1 90 -3.160060 2 C d 1 - 14 2.892102 1 C px 71 -2.892102 2 C px - 216 2.187485 4 Br px 516 -2.187485 8 Br px - 17 2.132169 1 C px 74 -2.132169 2 C px - 199 -2.128804 4 Br s 499 -2.128804 8 Br s - - Vector 309 Occ=0.000000D+00 E= 2.374204D+00 Symmetry=eg - MO Center= -6.6D-14, 7.4D-14, 3.0D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.160060 1 C d -1 88 3.160060 2 C d -1 - 15 2.892102 1 C py 72 -2.892102 2 C py - 292 2.562513 5 Br py 442 -2.562513 7 Br py - 274 2.377842 5 Br s 424 2.377842 7 Br s - 18 2.132169 1 C py 75 -2.132169 2 C py - - Vector 310 Occ=0.000000D+00 E= 2.460029D+00 Symmetry=eu - MO Center= 1.3D-13, 2.2D-13, 1.9D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.996487 1 C py 72 2.996487 2 C py - 34 2.737660 1 C d 2 91 -2.737660 2 C d 2 - 14 2.286809 1 C px 71 2.286809 2 C px - 275 2.186170 5 Br s 425 -2.186170 7 Br s - 274 2.115915 5 Br s 424 -2.115915 7 Br s - - Vector 311 Occ=0.000000D+00 E= 2.460029D+00 Symmetry=eu - MO Center= 5.8D-13, -5.7D-13, -7.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.996487 1 C px 71 2.996487 2 C px - 30 2.737660 1 C d -2 87 -2.737660 2 C d -2 - 125 2.342691 3 Br s 350 -2.342691 6 Br s - 15 -2.286809 1 C py 72 -2.286809 2 C py - 124 2.267405 3 Br s 349 -2.267405 6 Br s - - Vector 312 Occ=0.000000D+00 E= 2.500360D+00 Symmetry=eg - MO Center= -5.6D-13, -8.9D-13, -3.8D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.833984 1 C px 71 -2.833984 2 C px - 15 -2.539444 1 C py 72 2.539444 2 C py - 124 2.377563 3 Br s 125 2.386113 3 Br s - 349 2.377563 6 Br s 350 2.386113 6 Br s - 141 1.920806 3 Br px 142 -1.924056 3 Br py - - Vector 313 Occ=0.000000D+00 E= 2.500360D+00 Symmetry=eg - MO Center= -9.7D-13, 1.5D-13, 9.8D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.833984 1 C py 72 -2.833984 2 C py - 14 2.539444 1 C px 71 -2.539444 2 C px - 292 2.351145 5 Br py 442 -2.351145 7 Br py - 216 2.208228 4 Br px 516 -2.208228 8 Br px - 274 2.124192 5 Br s 275 2.131831 5 Br s - - Vector 314 Occ=0.000000D+00 E= 2.522252D+00 Symmetry=a1g - MO Center= 3.3D-14, -2.3D-14, -2.5D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.095703 1 C s 63 4.095703 2 C s - 32 -2.981249 1 C d 0 89 -2.981249 2 C d 0 - 16 2.958494 1 C pz 73 -2.958494 2 C pz - 13 -1.922051 1 C pz 70 1.922051 2 C pz - 19 1.328394 1 C pz 76 -1.328394 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.560877D+00 Symmetry=a1u - MO Center= -5.2D-13, -5.1D-13, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.235649 3 Br g 2 412 -0.235649 6 Br g 2 - 258 0.204078 4 Br g -2 333 -0.204078 5 Br g -2 - 483 0.204078 7 Br g -2 558 -0.204078 8 Br g -2 - 167 0.199993 3 Br f -3 173 0.199993 3 Br f 3 - 242 0.199993 4 Br f -3 248 0.199993 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.568972D+00 Symmetry=a1g - MO Center= -4.6D-13, 3.9D-13, 5.1D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.007042 1 C s 63 7.007042 2 C s - 16 2.785968 1 C pz 73 -2.785968 2 C pz - 5 -2.730040 1 C s 62 -2.730040 2 C s - 7 1.969271 1 C s 64 1.969271 2 C s - 32 -1.932388 1 C d 0 89 -1.932388 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.569041D+00 Symmetry=eu - MO Center= 6.8D-13, -1.8D-13, -4.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.607203 1 C py 72 5.607203 2 C py - 292 4.108740 5 Br py 442 4.108740 7 Br py - 275 3.841553 5 Br s 425 -3.841553 7 Br s - 14 3.795323 1 C px 71 3.795323 2 C px - 216 3.332687 4 Br px 516 3.332687 8 Br px - - Vector 318 Occ=0.000000D+00 E= 2.569041D+00 Symmetry=eu - MO Center= -1.6D-13, -1.8D-12, -5.9D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.607203 1 C px 71 5.607203 2 C px - 125 3.991737 3 Br s 350 -3.991737 6 Br s - 15 -3.795323 1 C py 72 -3.795323 2 C py - 142 -3.157214 3 Br py 367 -3.157214 6 Br py - 124 3.139778 3 Br s 349 -3.139778 6 Br s - - Vector 319 Occ=0.000000D+00 E= 2.588046D+00 Symmetry=eu - MO Center= -3.2D-13, 5.2D-13, -8.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.967112 3 Br s 350 -0.967112 6 Br s - 14 0.700266 1 C px 71 0.700266 2 C px - 33 -0.642582 1 C d 1 90 0.642582 2 C d 1 - 200 -0.645520 4 Br s 500 0.645520 8 Br s - 142 -0.621597 3 Br py 367 -0.621597 6 Br py - - Vector 320 Occ=0.000000D+00 E= 2.588046D+00 Symmetry=eu - MO Center= -1.0D-13, -2.6D-13, -2.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.931054 5 Br s 425 -0.931054 7 Br s - 292 0.810473 5 Br py 442 0.810473 7 Br py - 200 -0.744033 4 Br s 500 0.744033 8 Br s - 15 0.700266 1 C py 72 0.700266 2 C py - 216 0.655420 4 Br px 516 0.655420 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.606559D+00 Symmetry=a2g - MO Center= -2.1D-13, -2.4D-14, 5.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258852 3 Br g 2 412 0.258852 6 Br g 2 - 258 0.224173 4 Br g -2 333 -0.224173 5 Br g -2 - 483 -0.224173 7 Br g -2 558 0.224173 8 Br g -2 - 181 0.191513 3 Br g -4 406 0.191513 6 Br g -4 - 167 0.169365 3 Br f -3 173 0.169365 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.623274D+00 Symmetry=eg - MO Center= -5.6D-12, -2.6D-12, 6.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.908198 1 C px 71 -2.908198 2 C px - 216 2.220761 4 Br px 516 -2.220761 8 Br px - 199 -1.932907 4 Br s 499 -1.932907 8 Br s - 200 -1.658611 4 Br s 500 -1.658611 8 Br s - 198 1.647113 4 Br s 498 1.647113 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.623274D+00 Symmetry=eg - MO Center= -5.3D-13, 5.3D-13, 1.9D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.908198 1 C py 72 -2.908198 2 C py - 124 -1.819336 3 Br s 349 -1.819336 6 Br s - 292 1.734485 5 Br py 442 -1.734485 7 Br py - 125 -1.561157 3 Br s 350 -1.561157 6 Br s - 123 1.550335 3 Br s 141 -1.556451 3 Br px - - Vector 324 Occ=0.000000D+00 E= 2.625998D+00 Symmetry=a1g - MO Center= 2.9D-13, 2.6D-14, -1.3D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.549224 1 C s 63 1.549224 2 C s - 5 -1.040263 1 C s 62 -1.040263 2 C s - 7 0.812346 1 C s 64 0.812346 2 C s - 16 0.631136 1 C pz 73 -0.631136 2 C pz - 216 0.521301 4 Br px 292 -0.521301 5 Br py - - Vector 325 Occ=0.000000D+00 E= 2.628328D+00 Symmetry=a1u - MO Center= -3.8D-13, -1.9D-13, -5.7D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.263724 4 Br g -1 336 -0.263724 5 Br g 1 - 486 0.263724 7 Br g 1 559 -0.263724 8 Br g -1 - 172 0.237923 3 Br f 2 397 0.237923 6 Br f 2 - 243 0.206047 4 Br f -2 318 -0.206047 5 Br f -2 - 468 -0.206047 7 Br f -2 543 0.206047 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.648050D+00 Symmetry=eu - MO Center= -2.3D-11, -2.0D-11, 1.2D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.466571 1 C py 72 1.466571 2 C py - 14 0.991273 1 C px 71 0.991273 2 C px - 292 0.937896 5 Br py 442 0.937896 7 Br py - 274 0.928689 5 Br s 424 -0.928689 7 Br s - 216 0.751385 4 Br px 516 0.751385 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.648050D+00 Symmetry=eu - MO Center= -2.0D-12, -4.8D-12, -6.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.466571 1 C px 71 1.466571 2 C px - 15 -0.991273 1 C py 72 -0.991273 2 C py - 124 0.964656 3 Br s 349 -0.964656 6 Br s - 123 -0.741692 3 Br s 348 0.741692 6 Br s - 142 -0.714470 3 Br py 367 -0.714470 6 Br py - - Vector 328 Occ=0.000000D+00 E= 2.653818D+00 Symmetry=eg - MO Center= -1.6D-11, 9.9D-12, -3.5D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.552936 1 C px 71 -0.552936 2 C px - 124 0.531395 3 Br s 349 0.531395 6 Br s - 125 0.498949 3 Br s 350 0.498949 6 Br s - 17 0.486571 1 C px 74 -0.486571 2 C px - 199 -0.464856 4 Br s 499 -0.464856 8 Br s - - Vector 329 Occ=0.000000D+00 E= 2.653818D+00 Symmetry=eg - MO Center= -3.9D-12, -1.3D-11, -4.1D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.575186 5 Br s 424 0.575186 7 Br s - 15 0.552936 1 C py 72 -0.552936 2 C py - 292 0.554896 5 Br py 442 -0.554896 7 Br py - 275 0.540066 5 Br s 425 0.540066 7 Br s - 18 0.486571 1 C py 75 -0.486571 2 C py - - Vector 330 Occ=0.000000D+00 E= 2.655534D+00 Symmetry=a2g - MO Center= -3.2D-12, -3.5D-13, -3.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.226563 4 Br g -1 336 -0.226563 5 Br g 1 - 486 -0.226563 7 Br g 1 559 0.226563 8 Br g -1 - 244 -0.199040 4 Br f -1 321 0.199040 5 Br f 1 - 471 -0.199040 7 Br f 1 544 0.199040 8 Br f -1 - 184 -0.165856 3 Br g -1 186 0.165856 3 Br g 1 - - Vector 331 Occ=0.000000D+00 E= 2.655595D+00 Symmetry=a2u - MO Center= 2.4D-11, 6.7D-12, 3.8D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.913637 1 C pz 73 8.913637 2 C pz - 7 -4.415912 1 C s 64 4.415912 2 C s - 32 -3.093027 1 C d 0 89 3.093027 2 C d 0 - 216 1.938175 4 Br px 292 -1.938175 5 Br py - 442 -1.938175 7 Br py 516 1.938175 8 Br px - - Vector 332 Occ=0.000000D+00 E= 2.656638D+00 Symmetry=eg - MO Center= -1.1D-12, -1.5D-12, 6.3D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.827725 1 C px 71 -0.827725 2 C px - 15 0.450542 1 C py 72 -0.450542 2 C py - 200 -0.379084 4 Br s 500 -0.379084 8 Br s - 216 0.327466 4 Br px 516 -0.327466 8 Br px - 245 0.305910 4 Br f 0 545 -0.305910 8 Br f 0 - - Vector 333 Occ=0.000000D+00 E= 2.656638D+00 Symmetry=eg - MO Center= 1.4D-11, 2.0D-11, -1.7D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.827725 1 C py 72 -0.827725 2 C py - 14 -0.450542 1 C px 71 0.450542 2 C px - 125 -0.374012 3 Br s 350 -0.374012 6 Br s - 170 0.301816 3 Br f 0 395 -0.301816 6 Br f 0 - 124 -0.283194 3 Br s 275 0.282581 5 Br s - - Vector 334 Occ=0.000000D+00 E= 2.658867D+00 Symmetry=eu - MO Center= 5.1D-13, 5.0D-12, 6.0D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.219791 1 C px 71 1.219791 2 C px - 124 0.904344 3 Br s 349 -0.904344 6 Br s - 15 -0.824472 1 C py 72 -0.824472 2 C py - 30 0.740166 1 C d -2 87 -0.740166 2 C d -2 - 123 -0.716369 3 Br s 348 0.716369 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.658867D+00 Symmetry=eu - MO Center= 2.4D-12, -2.7D-12, 5.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.219791 1 C py 72 1.219791 2 C py - 292 0.923351 5 Br py 442 0.923351 7 Br py - 274 0.870625 5 Br s 424 -0.870625 7 Br s - 14 0.824472 1 C px 71 0.824472 2 C px - 34 0.740166 1 C d 2 91 -0.740166 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.659549D+00 Symmetry=a1g - MO Center= 2.2D-12, 6.4D-13, -1.3D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.596589 1 C d 0 89 0.596589 2 C d 0 - 5 -0.383186 1 C s 62 -0.383186 2 C s - 7 0.340424 1 C s 64 0.340424 2 C s - 185 0.313530 3 Br g 0 260 0.313530 4 Br g 0 - 335 0.313530 5 Br g 0 410 0.313530 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.668117D+00 Symmetry=eg - MO Center= 1.6D-12, -8.9D-13, 1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.301010 1 C py 75 -0.301010 2 C py - 259 -0.266136 4 Br g -1 559 -0.266136 8 Br g -1 - 125 -0.238587 3 Br s 350 -0.238587 6 Br s - 244 0.228351 4 Br f -1 544 -0.228351 8 Br f -1 - 185 -0.222143 3 Br g 0 410 -0.222143 6 Br g 0 - - Vector 338 Occ=0.000000D+00 E= 2.668117D+00 Symmetry=eg - MO Center= -1.8D-12, 2.6D-12, -2.7D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.301010 1 C px 74 -0.301010 2 C px - 200 -0.245748 4 Br s 500 -0.245748 8 Br s - 260 -0.228811 4 Br g 0 560 -0.228811 8 Br g 0 - 184 -0.208819 3 Br g -1 409 -0.208819 6 Br g -1 - 187 -0.204521 3 Br g 2 412 -0.204521 6 Br g 2 - - Vector 339 Occ=0.000000D+00 E= 2.675222D+00 Symmetry=a1u - MO Center= 2.2D-12, -1.6D-12, -2.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.204275 3 Br g 2 412 -0.204275 6 Br g 2 - 244 -0.202194 4 Br f -1 321 0.202194 5 Br f 1 - 471 0.202194 7 Br f 1 544 -0.202194 8 Br f -1 - 258 0.176908 4 Br g -2 333 -0.176908 5 Br g -2 - 483 0.176908 7 Br g -2 558 -0.176908 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685851D+00 Symmetry=a2g - MO Center= 6.1D-13, 2.3D-13, 3.0D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.282938 4 Br g -1 336 -0.282938 5 Br g 1 - 486 -0.282938 7 Br g 1 559 0.282938 8 Br g -1 - 184 -0.207125 3 Br g -1 186 0.207125 3 Br g 1 - 409 -0.207125 6 Br g -1 411 0.207125 6 Br g 1 - 187 -0.197491 3 Br g 2 412 -0.197491 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.690846D+00 Symmetry=a2u - MO Center= 1.3D-12, 5.9D-13, 1.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.406827 1 C s 64 -3.406827 2 C s - 6 -1.684606 1 C s 63 1.684606 2 C s - 16 -1.076795 1 C pz 73 -1.076795 2 C pz - 5 0.725153 1 C s 62 -0.725153 2 C s - 170 0.343497 3 Br f 0 245 0.343497 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.694755D+00 Symmetry=eu - MO Center= 1.5D-12, 1.1D-12, 1.8D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.183415 3 Br s 350 -3.183415 6 Br s - 14 2.562558 1 C px 71 2.562558 2 C px - 200 -2.124845 4 Br s 500 2.124845 8 Br s - 15 -1.732059 1 C py 72 -1.732059 2 C py - 142 -1.696227 3 Br py 367 -1.696227 6 Br py - - Vector 343 Occ=0.000000D+00 E= 2.694755D+00 Symmetry=eu - MO Center= 9.7D-13, -3.8D-13, 1.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.064725 5 Br s 425 -3.064725 7 Br s - 15 2.562558 1 C py 72 2.562558 2 C py - 200 -2.449112 4 Br s 500 2.449112 8 Br s - 292 2.205293 5 Br py 442 2.205293 7 Br py - 216 1.790487 4 Br px 516 1.790487 8 Br px - - Vector 344 Occ=0.000000D+00 E= 2.705895D+00 Symmetry=eu - MO Center= -1.0D-13, 4.7D-13, -5.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.854236 1 C px 71 0.854236 2 C px - 125 0.821079 3 Br s 350 -0.821079 6 Br s - 33 -0.684275 1 C d 1 90 0.684275 2 C d 1 - 15 -0.577388 1 C py 72 -0.577388 2 C py - 200 -0.548048 4 Br s 500 0.548048 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.705895D+00 Symmetry=eu - MO Center= 8.4D-13, 2.2D-13, -7.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.854236 1 C py 72 0.854236 2 C py - 275 0.790466 5 Br s 425 -0.790466 7 Br s - 31 0.684275 1 C d -1 88 -0.684275 2 C d -1 - 292 0.637034 5 Br py 442 0.637034 7 Br py - 200 -0.631685 4 Br s 500 0.631685 8 Br s - - Vector 346 Occ=0.000000D+00 E= 2.710590D+00 Symmetry=a2u - MO Center= 1.9D-12, 3.8D-13, -1.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.080991 1 C pz 73 4.080991 2 C pz - 124 -1.378502 3 Br s 199 -1.378502 4 Br s - 274 -1.378502 5 Br s 349 1.378502 6 Br s - 424 1.378502 7 Br s 499 1.378502 8 Br s - 32 -1.370119 1 C d 0 89 1.370119 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719745D+00 Symmetry=eg - MO Center= -1.6D-12, -1.4D-13, 8.1D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.528382 1 C px 71 -1.528382 2 C px - 17 -1.483625 1 C px 74 1.483625 2 C px - 216 0.642923 4 Br px 516 -0.642923 8 Br px - 34 0.539339 1 C d 2 91 0.539339 2 C d 2 - 15 0.513724 1 C py 72 -0.513724 2 C py - - Vector 348 Occ=0.000000D+00 E= 2.719745D+00 Symmetry=eg - MO Center= -1.2D-10, -4.2D-11, 4.4D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.528382 1 C py 72 -1.528382 2 C py - 18 -1.483625 1 C py 75 1.483625 2 C py - 292 0.569532 5 Br py 442 -0.569532 7 Br py - 244 0.557507 4 Br f -1 544 -0.557507 8 Br f -1 - 30 -0.539339 1 C d -2 87 -0.539339 2 C d -2 - - Vector 349 Occ=0.000000D+00 E= 2.721932D+00 Symmetry=a1u - MO Center= 1.3D-10, 4.3D-11, 5.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.413153 4 Br f -1 321 -0.413153 5 Br f 1 - 471 -0.413153 7 Br f 1 544 0.413153 8 Br f -1 - 169 -0.302449 3 Br f -1 171 0.302449 3 Br f 1 - 394 -0.302449 6 Br f -1 396 0.302449 6 Br f 1 - 251 -0.260183 4 Br f -1 328 0.260183 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.762313D+00 Symmetry=a1g - MO Center= -5.0D-13, 8.3D-14, 1.8D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.458405 1 C s 64 4.458405 2 C s - 16 2.099899 1 C pz 73 -2.099899 2 C pz - 6 2.031262 1 C s 63 2.031262 2 C s - 125 -1.839754 3 Br s 200 -1.839754 4 Br s - 275 -1.839754 5 Br s 350 -1.839754 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.762920D+00 Symmetry=eu - MO Center= 1.0D-12, 1.1D-12, -1.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.871749 3 Br s 350 -2.871749 6 Br s - 14 2.346050 1 C px 71 2.346050 2 C px - 200 -1.916814 4 Br s 500 1.916814 8 Br s - 30 1.819902 1 C d -2 87 -1.819902 2 C d -2 - 15 -1.585721 1 C py 72 -1.585721 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.762920D+00 Symmetry=eu - MO Center= 5.0D-13, 2.6D-13, 5.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.764679 5 Br s 425 -2.764679 7 Br s - 15 2.346050 1 C py 72 2.346050 2 C py - 200 -2.209337 4 Br s 500 2.209337 8 Br s - 292 1.880892 5 Br py 442 1.880892 7 Br py - 34 1.819902 1 C d 2 91 -1.819902 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.771537D+00 Symmetry=eu - MO Center= -2.9D-12, 1.7D-13, -1.4D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.448903 3 Br f -2 393 0.448903 6 Br f -2 - 170 -0.391435 3 Br f 0 395 -0.391435 6 Br f 0 - 247 0.367331 4 Br f 2 547 0.367331 8 Br f 2 - 177 0.268401 3 Br f 0 402 0.268401 6 Br f 0 - 322 -0.264224 5 Br f 2 472 -0.264224 7 Br f 2 - - Vector 354 Occ=0.000000D+00 E= 2.771537D+00 Symmetry=eu - MO Center= -2.1D-12, -1.6D-12, -1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 0.376841 5 Br f 0 470 0.376841 7 Br f 0 - 243 -0.334737 4 Br f -2 543 -0.334737 8 Br f -2 - 322 -0.327654 5 Br f 2 472 -0.327654 7 Br f 2 - 245 -0.301145 4 Br f 0 545 -0.301145 8 Br f 0 - 318 0.296819 5 Br f -2 468 0.296819 7 Br f -2 - - Vector 355 Occ=0.000000D+00 E= 2.773919D+00 Symmetry=eg - MO Center= 1.7D-12, 9.7D-13, 4.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.079543 5 Br s 425 1.079543 7 Br s - 200 -0.917934 4 Br s 500 -0.917934 8 Br s - 18 0.859469 1 C py 75 -0.859469 2 C py - 274 -0.655536 5 Br s 424 -0.655536 7 Br s - 17 0.648194 1 C px 74 -0.648194 2 C px - - Vector 356 Occ=0.000000D+00 E= 2.773919D+00 Symmetry=eg - MO Center= 1.7D-12, -7.2D-13, 9.3D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.153244 3 Br s 350 1.153244 6 Br s - 17 0.859469 1 C px 74 -0.859469 2 C px - 200 -0.716579 4 Br s 500 -0.716579 8 Br s - 124 -0.700290 3 Br s 349 -0.700290 6 Br s - 18 -0.648194 1 C py 75 0.648194 2 C py - - Vector 357 Occ=0.000000D+00 E= 2.789136D+00 Symmetry=eg - MO Center= -4.8D-12, 3.0D-12, -1.7D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.868098 3 Br s 350 2.868098 6 Br s - 17 2.464947 1 C px 74 -2.464947 2 C px - 200 -2.422287 4 Br s 500 -2.422287 8 Br s - 33 -2.372718 1 C d 1 90 -2.372718 2 C d 1 - 14 1.832464 1 C px 71 -1.832464 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.789136D+00 Symmetry=eg - MO Center= -1.1D-14, 3.6D-13, 1.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.054405 5 Br s 425 3.054405 7 Br s - 18 2.464947 1 C py 75 -2.464947 2 C py - 31 2.372718 1 C d -1 88 2.372718 2 C d -1 - 292 2.185191 5 Br py 442 -2.185191 7 Br py - 200 -1.913286 4 Br s 500 -1.913286 8 Br s - - Vector 359 Occ=0.000000D+00 E= 2.790258D+00 Symmetry=a2u - MO Center= 5.1D-12, -2.0D-12, -1.5D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.253346 1 C pz 73 2.253346 2 C pz - 7 1.661502 1 C s 64 -1.661502 2 C s - 125 -1.444575 3 Br s 200 -1.444575 4 Br s - 275 -1.444575 5 Br s 350 1.444575 6 Br s - 425 1.444575 7 Br s 500 1.444575 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.804401D+00 Symmetry=eg - MO Center= 1.8D-13, 2.3D-13, -7.4D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.703353 1 C px 71 -1.703353 2 C px - 199 -1.064718 4 Br s 499 -1.064718 8 Br s - 216 0.909281 4 Br px 516 -0.909281 8 Br px - 124 0.874210 3 Br s 349 0.874210 6 Br s - 198 0.794231 4 Br s 498 0.794231 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.804401D+00 Symmetry=eg - MO Center= -1.2D-13, -3.5D-13, -7.6D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.703353 1 C py 72 -1.703353 2 C py - 274 1.119440 5 Br s 424 1.119440 7 Br s - 292 0.958814 5 Br py 442 -0.958814 7 Br py - 273 -0.835052 5 Br s 423 -0.835052 7 Br s - 31 0.750801 1 C d -1 88 0.750801 2 C d -1 - - Vector 362 Occ=0.000000D+00 E= 2.823137D+00 Symmetry=a1g - MO Center= 5.6D-13, -2.8D-13, 2.5D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.737577 1 C s 64 3.737577 2 C s - 125 -1.505293 3 Br s 200 -1.505293 4 Br s - 275 -1.505293 5 Br s 350 -1.505293 6 Br s - 425 -1.505293 7 Br s 500 -1.505293 8 Br s - 16 1.348604 1 C pz 73 -1.348604 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.840943D+00 Symmetry=eu - MO Center= 3.3D-14, 8.5D-13, -3.4D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.780759 1 C py 72 1.780759 2 C py - 34 -1.650288 1 C d 2 91 1.650288 2 C d 2 - 275 1.297945 5 Br s 425 -1.297945 7 Br s - 14 1.201851 1 C px 71 1.201851 2 C px - 200 -1.036362 4 Br s 500 1.036362 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.840943D+00 Symmetry=eu - MO Center= 4.8D-13, -8.3D-13, -2.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.780759 1 C px 71 1.780759 2 C px - 30 -1.650288 1 C d -2 87 1.650288 2 C d -2 - 125 1.347713 3 Br s 350 -1.347713 6 Br s - 15 -1.201851 1 C py 72 -1.201851 2 C py - 291 -1.058214 5 Br px 441 -1.058214 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.851870D+00 Symmetry=a1u - MO Center= -3.8D-12, -2.0D-12, -3.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.443511 3 Br f 2 397 0.443511 6 Br f 2 - 243 0.384092 4 Br f -2 318 -0.384092 5 Br f -2 - 468 -0.384092 7 Br f -2 543 0.384092 8 Br f -2 - 179 -0.295604 3 Br f 2 404 -0.295604 6 Br f 2 - 250 -0.256001 4 Br f -2 325 0.256001 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.854411D+00 Symmetry=eg - MO Center= 7.9D-13, -2.3D-12, 3.5D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.053977 1 C py 72 -3.053977 2 C py - 31 -1.926122 1 C d -1 88 -1.926122 2 C d -1 - 34 1.582968 1 C d 2 91 1.582968 2 C d 2 - 14 1.479596 1 C px 71 -1.479596 2 C px - 293 -1.102110 5 Br pz 443 1.102110 7 Br pz - - Vector 367 Occ=0.000000D+00 E= 2.854411D+00 Symmetry=eg - MO Center= 4.7D-13, 1.8D-12, 7.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.053977 1 C px 71 -3.053977 2 C px - 33 1.926122 1 C d 1 90 1.926122 2 C d 1 - 30 1.582968 1 C d -2 87 1.582968 2 C d -2 - 15 -1.479596 1 C py 72 1.479596 2 C py - 143 -1.060067 3 Br pz 368 1.060067 6 Br pz - - Vector 368 Occ=0.000000D+00 E= 2.862799D+00 Symmetry=a2g - MO Center= -1.2D-13, -8.4D-14, 3.7D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.372542 3 Br f 2 397 -0.372542 6 Br f 2 - 243 0.322631 4 Br f -2 318 -0.322631 5 Br f -2 - 468 0.322631 7 Br f -2 543 -0.322631 8 Br f -2 - 244 -0.282596 4 Br f -1 321 0.282596 5 Br f 1 - 471 -0.282596 7 Br f 1 544 0.282596 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.868959D+00 Symmetry=a2u - MO Center= 1.3D-12, -1.7D-13, 5.7D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.587674 1 C pz 73 17.587674 2 C pz - 7 -13.731079 1 C s 64 13.731079 2 C s - 32 -4.855759 1 C d 0 89 4.855759 2 C d 0 - 6 -4.591490 1 C s 63 4.591490 2 C s - 124 -2.182056 3 Br s 199 -2.182056 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.903949D+00 Symmetry=eu - MO Center= 5.9D-13, -9.3D-14, 2.1D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.721414 1 C py 72 4.721414 2 C py - 275 4.510681 5 Br s 425 -4.510681 7 Br s - 200 -3.604375 4 Br s 292 3.616164 5 Br py - 442 3.616164 7 Br py 500 3.604375 8 Br s - 14 3.190869 1 C px 71 3.190869 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.903949D+00 Symmetry=eu - MO Center= 5.2D-13, 8.7D-13, 4.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.721414 1 C px 71 4.721414 2 C px - 125 4.685230 3 Br s 350 -4.685230 6 Br s - 15 -3.190869 1 C py 72 -3.190869 2 C py - 200 -3.127499 4 Br s 500 3.127499 8 Br s - 142 -2.783696 3 Br py 367 -2.783696 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.907512D+00 Symmetry=eu - MO Center= 2.1D-13, 2.1D-13, -1.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.056924 1 C py 72 2.056924 2 C py - 275 1.952631 5 Br s 425 -1.952631 7 Br s - 292 1.818775 5 Br py 442 1.818775 7 Br py - 200 -1.560381 4 Br s 500 1.560381 8 Br s - 34 1.504327 1 C d 2 91 -1.504327 2 C d 2 - - Vector 373 Occ=0.000000D+00 E= 2.907512D+00 Symmetry=eu - MO Center= 5.0D-13, 1.5D-13, 8.6D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.056924 1 C px 71 2.056924 2 C px - 125 2.028238 3 Br s 350 -2.028238 6 Br s - 30 1.504327 1 C d -2 87 -1.504327 2 C d -2 - 15 -1.390258 1 C py 72 -1.390258 2 C py - 141 1.395677 3 Br px 366 1.395677 6 Br px - - Vector 374 Occ=0.000000D+00 E= 2.919466D+00 Symmetry=eg - MO Center= -8.4D-14, 3.7D-14, 7.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.472262 1 C px 71 -1.472262 2 C px - 125 1.326217 3 Br s 350 1.326217 6 Br s - 200 -1.161173 4 Br s 500 -1.161173 8 Br s - 216 0.939336 4 Br px 516 -0.939336 8 Br px - 142 -0.819033 3 Br py 367 0.819033 6 Br py - - Vector 375 Occ=0.000000D+00 E= 2.919466D+00 Symmetry=eg - MO Center= -4.4D-14, -2.3D-13, -2.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.472262 1 C py 72 -1.472262 2 C py - 275 1.436095 5 Br s 425 1.436095 7 Br s - 292 1.179801 5 Br py 442 -1.179801 7 Br py - 200 -0.860981 4 Br s 500 -0.860981 8 Br s - 216 0.722927 4 Br px 516 -0.722927 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.957418D+00 Symmetry=a2g - MO Center= -4.0D-13, 1.3D-14, 1.4D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.357467 3 Br f 2 397 -0.357467 6 Br f 2 - 243 0.309576 4 Br f -2 318 -0.309576 5 Br f -2 - 468 0.309576 7 Br f -2 543 -0.309576 8 Br f -2 - 244 0.266855 4 Br f -1 321 -0.266855 5 Br f 1 - 471 0.266855 7 Br f 1 544 -0.266855 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.960095D+00 Symmetry=a1g - MO Center= 2.3D-13, 6.4D-14, 2.6D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.206638 1 C d 0 89 3.206638 2 C d 0 - 6 -1.929689 1 C s 63 -1.929689 2 C s - 16 -1.439891 1 C pz 73 1.439891 2 C pz - 45 -0.827695 1 C f 0 102 0.827695 2 C f 0 - 124 0.827373 3 Br s 199 0.827373 4 Br s - - Vector 378 Occ=0.000000D+00 E= 2.971529D+00 Symmetry=a2u - MO Center= 3.5D-13, 2.0D-14, 1.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.926955 1 C pz 73 4.926955 2 C pz - 7 3.922248 1 C s 64 -3.922248 2 C s - 6 -2.222315 1 C s 63 2.222315 2 C s - 32 -1.968876 1 C d 0 89 1.968876 2 C d 0 - 216 1.517552 4 Br px 292 -1.517552 5 Br py - - Vector 379 Occ=0.000000D+00 E= 3.020262D+00 Symmetry=eu - MO Center= 1.5D-12, 5.4D-13, 4.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.593959 1 C px 71 4.593959 2 C px - 216 3.281844 4 Br px 516 3.281844 8 Br px - 15 3.155445 1 C py 72 3.155445 2 C py - 200 -2.980635 4 Br s 500 2.980635 8 Br s - 292 2.651532 5 Br py 442 2.651532 7 Br py - - Vector 380 Occ=0.000000D+00 E= 3.020262D+00 Symmetry=eu - MO Center= 5.3D-13, 8.5D-13, 7.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.593959 1 C py 72 4.593959 2 C py - 14 -3.155445 1 C px 71 -3.155445 2 C px - 125 -3.108585 3 Br s 350 3.108585 6 Br s - 124 -2.565378 3 Br s 349 2.565378 6 Br s - 141 -2.508841 3 Br px 366 -2.508841 6 Br px - - Vector 381 Occ=0.000000D+00 E= 3.053557D+00 Symmetry=eg - MO Center= -4.0D-12, -3.3D-12, -9.8D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.237906 1 C px 71 -10.237906 2 C px - 216 4.581311 4 Br px 516 -4.581311 8 Br px - 200 -4.398377 4 Br s 500 -4.398377 8 Br s - 125 3.488765 3 Br s 199 -3.471763 4 Br s - 350 3.488765 6 Br s 499 -3.471763 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.053557D+00 Symmetry=eg - MO Center= 5.5D-13, -2.5D-12, 2.3D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.237906 1 C py 72 -10.237906 2 C py - 292 4.752482 5 Br py 442 -4.752482 7 Br py - 275 4.553644 5 Br s 425 4.553644 7 Br s - 274 3.594320 5 Br s 424 3.594320 7 Br s - 125 -3.064568 3 Br s 350 -3.064568 6 Br s - - Vector 383 Occ=0.000000D+00 E= 3.109240D+00 Symmetry=a1u - MO Center= -8.7D-14, -9.1D-14, -3.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.309362 4 Br py 285 0.309362 5 Br px - 435 0.309362 7 Br px 511 0.309362 8 Br py - 167 0.271532 3 Br f -3 173 0.271532 3 Br f 3 - 242 0.271532 4 Br f -3 248 0.271532 4 Br f 3 - 317 0.271532 5 Br f -3 323 0.271532 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.146578D+00 Symmetry=a1g - MO Center= -2.8D-14, 4.1D-14, 2.6D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.402997 1 C pz 73 -2.402997 2 C pz - 6 2.183558 1 C s 63 2.183558 2 C s - 13 -1.364662 1 C pz 70 1.364662 2 C pz - 32 -0.501343 1 C d 0 89 -0.501343 2 C d 0 - 45 0.429086 1 C f 0 102 -0.429086 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.149403D+00 Symmetry=eu - MO Center= -2.1D-12, 2.3D-12, -2.6D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.848638 1 C px 71 10.848638 2 C px - 125 6.607296 3 Br s 350 -6.607296 6 Br s - 30 6.036098 1 C d -2 87 -6.036098 2 C d -2 - 124 5.849271 3 Br s 349 -5.849271 6 Br s - 15 -5.702578 1 C py 72 -5.702578 2 C py - - Vector 386 Occ=0.000000D+00 E= 3.149403D+00 Symmetry=eu - MO Center= 1.9D-12, 1.1D-12, -1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.848638 1 C py 72 10.848638 2 C py - 292 7.570806 5 Br py 442 7.570806 7 Br py - 275 6.749247 5 Br s 425 -6.749247 7 Br s - 34 6.036098 1 C d 2 91 -6.036098 2 C d 2 - 274 5.974937 5 Br s 424 -5.974937 7 Br s - - Vector 387 Occ=0.000000D+00 E= 3.200870D+00 Symmetry=a2u - MO Center= 4.1D-12, 9.0D-13, -1.2D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.316202 1 C s 64 -13.316202 2 C s - 6 4.273968 1 C s 63 -4.273968 2 C s - 16 -3.862641 1 C pz 73 -3.862641 2 C pz - 5 -2.418371 1 C s 62 2.418371 2 C s - 125 -2.012185 3 Br s 200 -2.012185 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.206111D+00 Symmetry=eg - MO Center= -2.2D-12, 1.5D-12, 1.8D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.645763 1 C px 71 -8.645763 2 C px - 216 4.033647 4 Br px 516 -4.033647 8 Br px - 200 -3.812063 4 Br s 500 -3.812063 8 Br s - 199 -2.929765 4 Br s 499 -2.929765 8 Br s - 198 2.483019 4 Br s 498 2.483019 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.206111D+00 Symmetry=eg - MO Center= -5.5D-13, 4.1D-13, 1.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.645763 1 C py 72 -8.645763 2 C py - 292 3.487892 5 Br py 442 -3.487892 7 Br py - 275 3.339291 5 Br s 425 3.339291 7 Br s - 125 -3.263396 3 Br s 350 -3.263396 6 Br s - 141 -2.667242 3 Br px 366 2.667242 6 Br px - - Vector 390 Occ=0.000000D+00 E= 3.240342D+00 Symmetry=a2g - MO Center= -3.6D-13, 1.5D-13, 3.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 -0.308652 4 Br f -1 251 0.307677 4 Br f -1 - 321 0.308652 5 Br f 1 328 -0.307677 5 Br f 1 - 471 -0.308652 7 Br f 1 478 0.307677 7 Br f 1 - 544 0.308652 8 Br f -1 551 -0.307677 8 Br f -1 - 166 0.284065 3 Br d 2 391 0.284065 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.256076D+00 Symmetry=eu - MO Center= 7.0D-13, -2.1D-13, 4.8D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.645167 1 C px 71 3.645167 2 C px - 216 2.838951 4 Br px 516 2.838951 8 Br px - 200 -2.668349 4 Br s 500 2.668349 8 Br s - 34 2.192845 1 C d 2 91 -2.192845 2 C d 2 - 199 -1.596076 4 Br s 292 1.593944 5 Br py - - Vector 392 Occ=0.000000D+00 E= 3.256076D+00 Symmetry=eu - MO Center= -9.7D-13, 2.0D-12, -2.7D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.645167 1 C py 72 3.645167 2 C py - 125 -2.431684 3 Br s 350 2.431684 6 Br s - 292 2.370990 5 Br py 442 2.370990 7 Br py - 30 -2.192845 1 C d -2 87 2.192845 2 C d -2 - 275 2.190032 5 Br s 425 -2.190032 7 Br s - - Vector 393 Occ=0.000000D+00 E= 3.266636D+00 Symmetry=eg - MO Center= 1.6D-12, 7.6D-14, 7.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 5.771709 1 C d -1 88 5.771709 2 C d -1 - 125 -3.876054 3 Br s 350 -3.876054 6 Br s - 33 3.764439 1 C d 1 90 3.764439 2 C d 1 - 141 -3.107296 3 Br px 366 3.107296 6 Br px - 142 2.989665 3 Br py 367 -2.989665 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.266636D+00 Symmetry=eg - MO Center= -2.0D-13, -1.8D-12, 3.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 5.771709 1 C d 1 90 5.771709 2 C d 1 - 216 -4.077158 4 Br px 516 4.077158 8 Br px - 31 -3.764439 1 C d -1 88 -3.764439 2 C d -1 - 200 3.764698 4 Br s 500 3.764698 8 Br s - 292 -3.237899 5 Br py 442 3.237899 7 Br py - - Vector 395 Occ=0.000000D+00 E= 3.298680D+00 Symmetry=eu - MO Center= -7.4D-14, 2.1D-13, 5.2D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.881480 1 C d 2 91 -2.881480 2 C d 2 - 14 2.223926 1 C px 71 2.223926 2 C px - 200 -2.226067 4 Br s 500 2.226067 8 Br s - 216 2.133914 4 Br px 516 2.133914 8 Br px - 33 -1.744011 1 C d 1 90 1.744011 2 C d 1 - - Vector 396 Occ=0.000000D+00 E= 3.298680D+00 Symmetry=eu - MO Center= -1.8D-13, 2.3D-14, 4.9D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.881480 1 C d -2 87 -2.881480 2 C d -2 - 125 2.285143 3 Br s 350 -2.285143 6 Br s - 15 -2.223926 1 C py 72 -2.223926 2 C py - 31 -1.744011 1 C d -1 88 1.744011 2 C d -1 - 124 1.750494 3 Br s 349 -1.750494 6 Br s - - Vector 397 Occ=0.000000D+00 E= 3.327707D+00 Symmetry=a2u - MO Center= 2.3D-13, -7.7D-13, -4.8D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.569621 1 C s 64 -13.569621 2 C s - 6 2.881675 1 C s 63 -2.881675 2 C s - 125 -2.315677 3 Br s 200 -2.315677 4 Br s - 275 -2.315677 5 Br s 350 2.315677 6 Br s - 425 2.315677 7 Br s 500 2.315677 8 Br s - - Vector 398 Occ=0.000000D+00 E= 3.363018D+00 Symmetry=a1g - MO Center= 1.2D-12, -1.2D-13, 4.3D-12, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.115728 1 C s 64 8.115728 2 C s - 6 4.946617 1 C s 63 4.946617 2 C s - 16 4.088870 1 C pz 73 -4.088870 2 C pz - 125 -3.019838 3 Br s 200 -3.019838 4 Br s - 216 3.033868 4 Br px 275 -3.019838 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.420150D+00 Symmetry=eg - MO Center= -6.6D-13, -1.4D-13, -6.5D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.138425 3 Br s 350 1.138425 6 Br s - 15 -0.753236 1 C py 72 0.753236 2 C py - 141 0.683152 3 Br px 366 -0.683152 6 Br px - 142 -0.679050 3 Br py 367 0.679050 6 Br py - 14 0.646706 1 C px 71 -0.646706 2 C px - - Vector 400 Occ=0.000000D+00 E= 3.420150D+00 Symmetry=eg - MO Center= -1.5D-13, 3.6D-13, -2.1D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.029220 4 Br s 500 1.029220 8 Br s - 275 -0.942590 5 Br s 425 -0.942590 7 Br s - 216 -0.845434 4 Br px 516 0.845434 8 Br px - 292 -0.775934 5 Br py 442 0.775934 7 Br py - 14 -0.753236 1 C px 71 0.753236 2 C px - - Vector 401 Occ=0.000000D+00 E= 3.420613D+00 Symmetry=a1g - MO Center= 4.1D-13, -1.2D-13, 3.3D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.127298 1 C s 63 5.127298 2 C s - 32 -2.536503 1 C d 0 89 -2.536503 2 C d 0 - 5 -1.073652 1 C s 62 -1.073652 2 C s - 125 -1.031135 3 Br s 200 -1.031135 4 Br s - 275 -1.031135 5 Br s 350 -1.031135 6 Br s - - Vector 402 Occ=0.000000D+00 E= 3.444683D+00 Symmetry=a1u - MO Center= -3.9D-13, -7.7D-13, -3.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.639413 1 C f -3 48 0.639413 1 C f 3 - 99 0.639413 2 C f -3 105 0.639413 2 C f 3 - 166 0.595559 3 Br d 2 391 -0.595559 6 Br d 2 - 237 0.515769 4 Br d -2 312 -0.515769 5 Br d -2 - 462 0.515769 7 Br d -2 537 -0.515769 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.475472D+00 Symmetry=eg - MO Center= -1.5D-12, 9.8D-13, -2.8D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.164890 1 C f 1 103 -1.164890 2 C f 1 - 14 -0.808924 1 C px 71 0.808924 2 C px - 216 -0.791639 4 Br px 516 0.791639 8 Br px - 141 -0.778949 3 Br px 366 0.778949 6 Br px - 124 -0.749994 3 Br s 349 -0.749994 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.475472D+00 Symmetry=eg - MO Center= -1.5D-12, -2.1D-12, -3.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.164890 1 C f -1 101 -1.164890 2 C f -1 - 292 1.016258 5 Br py 442 -1.016258 7 Br py - 15 0.808924 1 C py 72 -0.808924 2 C py - 274 0.756396 5 Br s 424 0.756396 7 Br s - 216 0.704804 4 Br px 516 -0.704804 8 Br px - - Vector 405 Occ=0.000000D+00 E= 3.520144D+00 Symmetry=a2u - MO Center= 3.3D-12, 1.7D-12, -5.7D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.961094 1 C s 63 -5.961094 2 C s - 16 5.074843 1 C pz 73 5.074843 2 C pz - 7 -3.396726 1 C s 64 3.396726 2 C s - 5 -1.844982 1 C s 62 1.844982 2 C s - 216 1.602936 4 Br px 292 -1.602936 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.560947D+00 Symmetry=eu - MO Center= -1.2D-13, -1.7D-12, -5.0D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.518382 1 C d 2 91 -2.518382 2 C d 2 - 166 1.401201 3 Br d 2 391 -1.401201 6 Br d 2 - 31 -1.299133 1 C d -1 88 1.299133 2 C d -1 - 15 -1.122420 1 C py 72 -1.122420 2 C py - 141 1.023793 3 Br px 366 1.023793 6 Br px - - Vector 407 Occ=0.000000D+00 E= 3.560947D+00 Symmetry=eu - MO Center= 6.0D-13, 2.3D-13, -2.3D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.518382 1 C d -2 87 -2.518382 2 C d -2 - 291 1.344015 5 Br px 441 1.344015 7 Br px - 33 1.299133 1 C d 1 90 -1.299133 2 C d 1 - 312 1.195215 5 Br d -2 462 -1.195215 7 Br d -2 - 14 -1.122420 1 C px 71 -1.122420 2 C px - - Vector 408 Occ=0.000000D+00 E= 3.622951D+00 Symmetry=a1g - MO Center= 4.5D-14, 1.1D-13, 2.3D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 9.976689 1 C s 63 9.976689 2 C s - 16 5.420672 1 C pz 73 -5.420672 2 C pz - 5 -2.875274 1 C s 62 -2.875274 2 C s - 216 2.097980 4 Br px 292 -2.097980 5 Br py - 442 2.097980 7 Br py 516 -2.097980 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.659131D+00 Symmetry=eg - MO Center= 1.7D-12, 1.8D-12, 3.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 4.265402 1 C d -1 88 4.265402 2 C d -1 - 18 3.157352 1 C py 75 -3.157352 2 C py - 30 2.424369 1 C d -2 87 2.424369 2 C d -2 - 217 -1.925302 4 Br py 517 1.925302 8 Br py - 125 -1.729399 3 Br s 350 -1.729399 6 Br s - - Vector 410 Occ=0.000000D+00 E= 3.659131D+00 Symmetry=eg - MO Center= -8.5D-13, 6.2D-13, 2.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 4.265402 1 C d 1 90 4.265402 2 C d 1 - 17 -3.157352 1 C px 74 3.157352 2 C px - 34 2.424369 1 C d 2 91 2.424369 2 C d 2 - 200 1.916986 4 Br s 500 1.916986 8 Br s - 142 1.678042 3 Br py 367 -1.678042 6 Br py - - Vector 411 Occ=0.000000D+00 E= 3.761971D+00 Symmetry=a2g - MO Center= 1.9D-13, -1.3D-13, 4.3D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.934881 1 C f -3 48 0.934881 1 C f 3 - 99 -0.934881 2 C f -3 105 -0.934881 2 C f 3 - 166 0.669198 3 Br d 2 391 0.669198 6 Br d 2 - 237 0.579542 4 Br d -2 312 -0.579542 5 Br d -2 - 462 -0.579542 7 Br d -2 537 0.579542 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.802695D+00 Symmetry=a2u - MO Center= 2.4D-13, -5.6D-14, 2.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.205456 1 C s 63 -15.205456 2 C s - 7 9.621261 1 C s 64 -9.621261 2 C s - 5 -6.055750 1 C s 62 6.055750 2 C s - 125 -4.069259 3 Br s 200 -4.069259 4 Br s - 275 -4.069259 5 Br s 350 4.069259 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.819578D+00 Symmetry=eu - MO Center= 5.6D-14, 2.3D-13, 4.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.589081 1 C d 1 90 -1.589081 2 C d 1 - 31 1.071899 1 C d -1 88 -1.071899 2 C d -1 - 43 -1.046494 1 C f -2 100 -1.046494 2 C f -2 - 143 -0.972694 3 Br pz 368 -0.972694 6 Br pz - 163 0.871445 3 Br d -1 388 -0.871445 6 Br d -1 - - Vector 414 Occ=0.000000D+00 E= 3.819578D+00 Symmetry=eu - MO Center= 1.0D-13, 6.8D-14, -1.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.589081 1 C d -1 88 -1.589081 2 C d -1 - 313 1.143376 5 Br d -1 463 -1.143376 7 Br d -1 - 33 -1.071899 1 C d 1 90 1.071899 2 C d 1 - 47 1.046494 1 C f 2 104 1.046494 2 C f 2 - 293 0.936903 5 Br pz 443 0.936903 7 Br pz - - Vector 415 Occ=0.000000D+00 E= 3.867831D+00 Symmetry=a1g - MO Center= 2.1D-13, -2.1D-13, -1.1D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.450012 1 C s 64 5.450012 2 C s - 13 3.241689 1 C pz 70 -3.241689 2 C pz - 5 -2.572504 1 C s 62 -2.572504 2 C s - 32 2.379473 1 C d 0 89 2.379473 2 C d 0 - 125 -2.321204 3 Br s 200 -2.321204 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.913716D+00 Symmetry=eg - MO Center= 2.5D-13, 1.9D-13, 2.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.336147 1 C px 71 -3.336147 2 C px - 200 -2.501134 4 Br s 500 -2.501134 8 Br s - 216 2.096794 4 Br px 516 -2.096794 8 Br px - 275 1.578794 5 Br s 425 1.578794 7 Br s - 292 1.532126 5 Br py 442 -1.532126 7 Br py - - Vector 417 Occ=0.000000D+00 E= 3.913716D+00 Symmetry=eg - MO Center= -1.5D-13, 6.8D-14, -4.1D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.336147 1 C py 72 -3.336147 2 C py - 125 -2.355548 3 Br s 350 -2.355548 6 Br s - 275 1.976544 5 Br s 425 1.976544 7 Br s - 211 -1.958654 4 Br py 511 1.958654 8 Br py - 214 1.877098 4 Br py 514 -1.877098 8 Br py - - Vector 418 Occ=0.000000D+00 E= 3.999293D+00 Symmetry=a1g - MO Center= -7.9D-13, 8.7D-13, 1.5D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.302446 1 C s 64 3.302446 2 C s - 16 -3.232712 1 C pz 73 3.232712 2 C pz - 13 2.493913 1 C pz 70 -2.493913 2 C pz - 6 -2.100929 1 C s 63 -2.100929 2 C s - 140 -1.593896 3 Br pz 143 1.592851 3 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.022302D+00 Symmetry=eu - MO Center= 4.2D-13, -7.3D-13, -1.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.731876 3 Br pz 365 -1.731876 6 Br pz - 137 1.660264 3 Br pz 362 1.660264 6 Br pz - 285 -1.256288 5 Br px 435 -1.256288 7 Br px - 288 1.238415 5 Br px 438 1.238415 7 Br px - 215 1.166692 4 Br pz 515 1.166692 8 Br pz - - Vector 420 Occ=0.000000D+00 E= 4.022302D+00 Symmetry=eu - MO Center= -4.0D-13, 2.3D-14, -2.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.673489 5 Br pz 440 -1.673489 7 Br pz - 287 1.604291 5 Br pz 437 1.604291 7 Br pz - 215 1.326208 4 Br pz 515 1.326208 8 Br pz - 212 -1.271370 4 Br pz 512 -1.271370 8 Br pz - 286 1.054716 5 Br py 436 1.054716 7 Br py - - Vector 421 Occ=0.000000D+00 E= 4.034351D+00 Symmetry=eu - MO Center= 2.9D-14, 9.5D-15, -3.1D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.037689 5 Br s 425 -2.037689 7 Br s - 200 -1.493641 4 Br s 500 1.493641 8 Br s - 138 1.473822 3 Br px 363 1.473822 6 Br px - 141 -1.464833 3 Br px 366 -1.464833 6 Br px - 139 1.430290 3 Br py 214 1.428287 4 Br py - - Vector 422 Occ=0.000000D+00 E= 4.034351D+00 Symmetry=eu - MO Center= 4.6D-13, -1.7D-13, 6.5D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.038815 3 Br s 350 -2.038815 6 Br s - 288 1.990479 5 Br px 438 1.990479 7 Br px - 285 -1.833577 5 Br px 435 -1.833577 7 Br px - 291 -1.800539 5 Br px 441 -1.800539 7 Br px - 200 -1.490567 4 Br s 500 1.490567 8 Br s - - Vector 423 Occ=0.000000D+00 E= 4.079159D+00 Symmetry=a1u - MO Center= 1.3D-14, -2.9D-14, -2.4D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.652497 4 Br py 288 -1.652497 5 Br px - 438 -1.652497 7 Br px 514 -1.652497 8 Br py - 211 1.622782 4 Br py 285 1.622782 5 Br px - 435 1.622782 7 Br px 511 1.622782 8 Br py - 138 1.209712 3 Br px 139 1.209712 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.099055D+00 Symmetry=a2u - MO Center= -2.2D-14, -3.9D-14, -1.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.286932 1 C s 64 -7.286932 2 C s - 140 1.482623 3 Br pz 215 1.482623 4 Br pz - 290 1.482623 5 Br pz 365 1.482623 6 Br pz - 440 1.482623 7 Br pz 515 1.482623 8 Br pz - 137 -1.420751 3 Br pz 212 -1.420751 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.152066D+00 Symmetry=eg - MO Center= 2.0D-13, 4.8D-14, 3.1D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.075920 4 Br pz 515 -2.075920 8 Br pz - 212 -1.865834 4 Br pz 512 1.865834 8 Br pz - 218 -1.801854 4 Br pz 518 1.801854 8 Br pz - 290 -1.176367 5 Br pz 440 1.176367 7 Br pz - 287 1.057317 5 Br pz 437 -1.057317 7 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.152066D+00 Symmetry=eg - MO Center= -1.7D-13, -6.1D-14, 1.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 1.877709 3 Br pz 365 -1.877709 6 Br pz - 290 -1.717890 5 Br pz 440 1.717890 7 Br pz - 137 -1.687682 3 Br pz 362 1.687682 6 Br pz - 143 -1.629811 3 Br pz 368 1.629811 6 Br pz - 287 1.544038 5 Br pz 437 -1.544038 7 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.156425D+00 Symmetry=a2g - MO Center= 2.5D-13, -2.5D-13, -3.4D-15, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.758615 4 Br py 288 -1.758615 5 Br px - 438 1.758615 7 Br px 514 1.758615 8 Br py - 211 1.644403 4 Br py 285 1.644403 5 Br px - 435 -1.644403 7 Br px 511 -1.644403 8 Br py - 138 1.287395 3 Br px 139 1.287395 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.169360D+00 Symmetry=eg - MO Center= 7.4D-14, 2.7D-14, -2.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.645642 1 C px 68 -2.645642 2 C px - 17 -1.881264 1 C px 74 1.881264 2 C px - 216 1.357852 4 Br px 516 -1.357852 8 Br px - 141 1.282727 3 Br px 366 -1.282727 6 Br px - 291 1.228596 5 Br px 441 -1.228596 7 Br px - - Vector 429 Occ=0.000000D+00 E= 4.169360D+00 Symmetry=eg - MO Center= 3.8D-13, -3.6D-13, 2.1D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.645642 1 C py 69 -2.645642 2 C py - 18 -1.881264 1 C py 75 1.881264 2 C py - 292 1.350854 5 Br py 442 -1.350854 7 Br py - 142 1.296723 3 Br py 367 -1.296723 6 Br py - 217 1.221597 4 Br py 517 -1.221597 8 Br py - - Vector 430 Occ=0.000000D+00 E= 4.194470D+00 Symmetry=eu - MO Center= -2.1D-13, 2.5D-13, 6.1D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.261259 1 C px 68 2.261259 2 C px - 12 -1.528341 1 C py 69 -1.528341 2 C py - 141 1.489968 3 Br px 366 1.489968 6 Br px - 216 1.402132 4 Br px 516 1.402132 8 Br px - 125 1.331369 3 Br s 142 -1.329861 3 Br py - - Vector 431 Occ=0.000000D+00 E= 4.194470D+00 Symmetry=eu - MO Center= 2.0D-14, 5.2D-13, -1.3D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.261259 1 C py 69 2.261259 2 C py - 292 1.803814 5 Br py 442 1.803814 7 Br py - 11 1.528341 1 C px 68 1.528341 2 C px - 216 1.380573 4 Br px 516 1.380573 8 Br px - 275 1.281744 5 Br s 425 -1.281744 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.207866D+00 Symmetry=a2u - MO Center= 2.2D-13, -1.2D-14, 7.5D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.492121 1 C s 64 -4.492121 2 C s - 125 -3.010208 3 Br s 200 -3.010208 4 Br s - 275 -3.010208 5 Br s 350 3.010208 6 Br s - 425 3.010208 7 Br s 500 3.010208 8 Br s - 216 2.584883 4 Br px 292 -2.584883 5 Br py - - Vector 433 Occ=0.000000D+00 E= 4.327161D+00 Symmetry=a1g - MO Center= 4.6D-15, -5.6D-14, 1.9D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.095714 1 C s 64 5.095714 2 C s - 125 -2.004561 3 Br s 200 -2.004561 4 Br s - 275 -2.004561 5 Br s 350 -2.004561 6 Br s - 425 -2.004561 7 Br s 500 -2.004561 8 Br s - 213 -1.862454 4 Br px 289 1.862454 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.504158D+00 Symmetry=eg - MO Center= 4.4D-13, 3.0D-13, 4.4D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.547092 4 Br s 500 5.547092 8 Br s - 275 -4.705051 5 Br s 425 -4.705051 7 Br s - 216 -4.379497 4 Br px 516 4.379497 8 Br px - 292 -3.741287 5 Br py 442 3.741287 7 Br py - 14 -3.617611 1 C px 71 3.617611 2 C px - - Vector 435 Occ=0.000000D+00 E= 4.504158D+00 Symmetry=eg - MO Center= -4.6D-14, 1.2D-13, 1.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.919077 3 Br s 350 5.919077 6 Br s - 275 -3.688768 5 Br s 425 -3.688768 7 Br s - 15 -3.617611 1 C py 72 3.617611 2 C py - 141 3.429270 3 Br px 366 -3.429270 6 Br px - 142 -3.361186 3 Br py 367 3.361186 6 Br py - - Vector 436 Occ=0.000000D+00 E= 4.532193D+00 Symmetry=a2u - MO Center= -2.4D-14, -1.3D-14, -4.4D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.413299 1 C s 63 -8.413299 2 C s - 16 -4.010710 1 C pz 73 -4.010710 2 C pz - 7 3.248542 1 C s 64 -3.248542 2 C s - 13 -3.203816 1 C pz 70 -3.203816 2 C pz - 5 -2.842098 1 C s 62 2.842098 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.550472D+00 Symmetry=eu - MO Center= 9.3D-14, -1.5D-13, 3.2D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.030172 5 Br s 425 -7.030172 7 Br s - 200 -5.618016 4 Br s 500 5.618016 8 Br s - 292 4.651045 5 Br py 442 4.651045 7 Br py - 15 3.989225 1 C py 72 3.989225 2 C py - 216 3.768962 4 Br px 516 3.768962 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.550472D+00 Symmetry=eu - MO Center= 7.3D-14, 1.7D-13, 2.2D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.302435 3 Br s 350 -7.302435 6 Br s - 200 -4.874181 4 Br s 500 4.874181 8 Br s - 14 3.989225 1 C px 71 3.989225 2 C px - 142 -3.572439 3 Br py 367 -3.572439 6 Br py - 141 3.435205 3 Br px 366 3.435205 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.790254D+00 Symmetry=eg - MO Center= -1.7D-13, -9.5D-14, -1.3D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.512174 1 C d 1 90 1.512174 2 C d 1 - 17 -1.092431 1 C px 74 1.092431 2 C px - 14 0.754442 1 C px 71 -0.754442 2 C px - 240 0.663914 4 Br d 1 540 0.663914 8 Br d 1 - 31 -0.640266 1 C d -1 88 -0.640266 2 C d -1 - - Vector 440 Occ=0.000000D+00 E= 4.790254D+00 Symmetry=eg - MO Center= -1.7D-13, -9.9D-14, -1.0D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.512174 1 C d -1 88 1.512174 2 C d -1 - 18 1.092431 1 C py 75 -1.092431 2 C py - 15 -0.754442 1 C py 72 0.754442 2 C py - 33 0.640266 1 C d 1 90 0.640266 2 C d 1 - 30 0.622307 1 C d -2 87 0.622307 2 C d -2 - - Vector 441 Occ=0.000000D+00 E= 4.890869D+00 Symmetry=a1u - MO Center= -5.1D-13, -1.5D-13, -3.0D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.548072 4 Br d -1 305 -0.548072 5 Br d 1 - 455 0.548072 7 Br d 1 528 -0.548072 8 Br d -1 - 233 -0.455406 4 Br d -1 310 0.455406 5 Br d 1 - 460 -0.455406 7 Br d 1 533 0.455406 8 Br d -1 - 153 -0.401217 3 Br d -1 155 0.401217 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.912943D+00 Symmetry=eu - MO Center= -1.2D-13, -6.3D-14, -1.9D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.561769 1 C d -2 87 -1.561769 2 C d -2 - 14 1.354386 1 C px 71 1.354386 2 C px - 15 -0.924962 1 C py 72 -0.924962 2 C py - 124 0.816771 3 Br s 349 -0.816771 6 Br s - 125 0.716861 3 Br s 350 -0.716861 6 Br s - - Vector 443 Occ=0.000000D+00 E= 4.912943D+00 Symmetry=eu - MO Center= -7.9D-14, -1.7D-14, 1.9D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.561769 1 C d 2 91 -1.561769 2 C d 2 - 15 1.354386 1 C py 72 1.354386 2 C py - 14 0.924962 1 C px 71 0.924962 2 C px - 274 0.784284 5 Br s 424 -0.784284 7 Br s - 292 0.764929 5 Br py 442 0.764929 7 Br py - - Vector 444 Occ=0.000000D+00 E= 4.956799D+00 Symmetry=a2u - MO Center= 2.8D-14, 2.0D-15, -9.8D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.846032 1 C s 64 -4.846032 2 C s - 16 -3.495701 1 C pz 73 -3.495701 2 C pz - 6 1.141123 1 C s 63 -1.141123 2 C s - 13 0.713361 1 C pz 70 0.713361 2 C pz - 125 -0.625806 3 Br s 200 -0.625806 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.978199D+00 Symmetry=a1g - MO Center= 7.3D-14, -2.2D-14, -1.5D-14, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.082735 1 C s 64 2.082735 2 C s - 16 -0.937375 1 C pz 73 0.937375 2 C pz - 125 -0.892296 3 Br s 200 -0.892296 4 Br s - 275 -0.892296 5 Br s 350 -0.892296 6 Br s - 425 -0.892296 7 Br s 500 -0.892296 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.998653D+00 Symmetry=eg - MO Center= -1.7D-11, 6.9D-12, -4.3D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.984777 1 C px 71 -3.984777 2 C px - 200 -3.039724 4 Br s 500 -3.039724 8 Br s - 15 2.269948 1 C py 72 -2.269948 2 C py - 275 2.208919 5 Br s 425 2.208919 7 Br s - 216 1.879480 4 Br px 516 -1.879480 8 Br px - - Vector 447 Occ=0.000000D+00 E= 4.998653D+00 Symmetry=eg - MO Center= 2.4D-12, -1.4D-12, -6.8D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.984777 1 C py 72 -3.984777 2 C py - 125 -3.030306 3 Br s 350 -3.030306 6 Br s - 14 -2.269948 1 C px 71 2.269948 2 C px - 275 2.234651 5 Br s 425 2.234651 7 Br s - 18 1.695625 1 C py 75 -1.695625 2 C py - - Vector 448 Occ=0.000000D+00 E= 4.999473D+00 Symmetry=eu - MO Center= 5.5D-13, 9.6D-12, 1.3D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.634393 3 Br d 0 379 -0.634393 6 Br d 0 - 152 -0.553409 3 Br d -2 377 0.553409 6 Br d -2 - 159 -0.533165 3 Br d 0 384 0.533165 6 Br d 0 - 157 0.525149 3 Br d -2 382 -0.525149 6 Br d -2 - 125 0.452694 3 Br s 350 -0.452694 6 Br s - - Vector 449 Occ=0.000000D+00 E= 4.999473D+00 Symmetry=eu - MO Center= 1.2D-11, -1.4D-11, 3.5D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.609561 5 Br d 0 454 -0.609561 7 Br d 0 - 303 0.548609 5 Br d -1 453 -0.548609 7 Br d -1 - 309 -0.512295 5 Br d 0 459 0.512295 7 Br d 0 - 229 -0.489240 4 Br d 0 529 0.489240 8 Br d 0 - 308 -0.469375 5 Br d -1 458 0.469375 7 Br d -1 - - Vector 450 Occ=0.000000D+00 E= 5.011743D+00 Symmetry=a1g - MO Center= 2.4D-12, 2.5D-13, 2.5D-16, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.861219 1 C s 64 1.861219 2 C s - 154 -0.705190 3 Br d 0 229 -0.705190 4 Br d 0 - 304 -0.705190 5 Br d 0 379 -0.705190 6 Br d 0 - 454 -0.705190 7 Br d 0 529 -0.705190 8 Br d 0 - 159 0.634053 3 Br d 0 234 0.634053 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.043566D+00 Symmetry=a1g - MO Center= 1.3D-12, 5.0D-13, -4.6D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.600294 1 C pz 73 -2.600294 2 C pz - 19 1.636467 1 C pz 76 -1.636467 2 C pz - 6 1.512534 1 C s 63 1.512534 2 C s - 13 -1.398829 1 C pz 70 1.398829 2 C pz - 32 -0.714051 1 C d 0 89 -0.714051 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.054867D+00 Symmetry=a1u - MO Center= -2.5D-11, -2.1D-11, -7.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.531918 3 Br d 2 391 -0.531918 6 Br d 2 - 228 -0.491151 4 Br d -1 305 0.491151 5 Br d 1 - 455 -0.491151 7 Br d 1 528 0.491151 8 Br d -1 - 237 0.460655 4 Br d -2 312 -0.460655 5 Br d -2 - 462 0.460655 7 Br d -2 537 -0.460655 8 Br d -2 - - Vector 453 Occ=0.000000D+00 E= 5.056477D+00 Symmetry=eg - MO Center= 1.6D-11, 2.9D-11, -3.9D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.673397 3 Br s 350 2.673397 6 Br s - 141 1.609260 3 Br px 142 -1.610436 3 Br py - 366 -1.609260 6 Br px 367 1.610436 6 Br py - 275 -1.382812 5 Br s 425 -1.382812 7 Br s - 200 -1.290585 4 Br s 500 -1.290585 8 Br s - - Vector 454 Occ=0.000000D+00 E= 5.056477D+00 Symmetry=eg - MO Center= 3.6D-12, -4.4D-13, -2.6D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.341853 4 Br s 500 2.341853 8 Br s - 275 -2.288606 5 Br s 425 -2.288606 7 Br s - 216 -1.921151 4 Br px 516 1.921151 8 Br px - 292 -1.876978 5 Br py 442 1.876978 7 Br py - 14 -1.089583 1 C px 71 1.089583 2 C px - - Vector 455 Occ=0.000000D+00 E= 5.064673D+00 Symmetry=a2u - MO Center= 3.1D-12, -8.2D-12, 4.5D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.963563 1 C pz 73 -7.963563 2 C pz - 7 7.541068 1 C s 64 -7.541068 2 C s - 19 -2.805989 1 C pz 76 -2.805989 2 C pz - 32 2.042012 1 C d 0 89 -2.042012 2 C d 0 - 125 1.728439 3 Br s 200 1.728439 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078247D+00 Symmetry=eu - MO Center= -1.6D-12, -1.8D-12, 3.3D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.938027 1 C d -2 87 -0.938027 2 C d -2 - 33 0.677179 1 C d 1 90 -0.677179 2 C d 1 - 125 -0.627742 3 Br s 350 0.627742 6 Br s - 142 0.591453 3 Br py 367 0.591453 6 Br py - 302 -0.583060 5 Br d -2 452 0.583060 7 Br d -2 - - Vector 457 Occ=0.000000D+00 E= 5.078247D+00 Symmetry=eu - MO Center= -1.9D-12, -2.5D-13, 9.3D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.938027 1 C d 2 91 -0.938027 2 C d 2 - 292 -0.732556 5 Br py 442 -0.732556 7 Br py - 31 -0.677179 1 C d -1 88 0.677179 2 C d -1 - 156 -0.630652 3 Br d 2 381 0.630652 6 Br d 2 - 216 -0.622891 4 Br px 516 -0.622891 8 Br px - - Vector 458 Occ=0.000000D+00 E= 5.097048D+00 Symmetry=eg - MO Center= 6.8D-13, 2.3D-13, -6.3D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.130644 1 C px 74 -2.130644 2 C px - 14 -1.589097 1 C px 71 1.589097 2 C px - 33 -0.777077 1 C d 1 90 -0.777077 2 C d 1 - 305 0.659350 5 Br d 1 455 0.659350 7 Br d 1 - 218 -0.602760 4 Br pz 310 -0.603539 5 Br d 1 - - Vector 459 Occ=0.000000D+00 E= 5.097048D+00 Symmetry=eg - MO Center= 2.3D-12, 6.5D-13, -3.7D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.130644 1 C py 75 -2.130644 2 C py - 15 -1.589097 1 C py 72 1.589097 2 C py - 31 0.777077 1 C d -1 88 0.777077 2 C d -1 - 228 -0.682933 4 Br d -1 528 -0.682933 8 Br d -1 - 233 0.628852 4 Br d -1 533 0.628852 8 Br d -1 - - Vector 460 Occ=0.000000D+00 E= 5.100405D+00 Symmetry=eu - MO Center= 6.3D-13, 5.4D-13, 4.1D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.280299 1 C py 72 1.280299 2 C py - 18 1.019468 1 C py 75 1.019468 2 C py - 275 0.965508 5 Br s 425 -0.965508 7 Br s - 166 -0.873641 3 Br d 2 391 0.873641 6 Br d 2 - 14 0.865487 1 C px 71 0.865487 2 C px - - Vector 461 Occ=0.000000D+00 E= 5.100405D+00 Symmetry=eu - MO Center= -1.2D-13, -4.3D-13, 7.0D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.280299 1 C px 71 1.280299 2 C px - 17 1.019468 1 C px 74 1.019468 2 C px - 125 1.002935 3 Br s 350 -1.002935 6 Br s - 15 -0.865487 1 C py 72 -0.865487 2 C py - 291 -0.788627 5 Br px 441 -0.788627 7 Br px - - Vector 462 Occ=0.000000D+00 E= 5.155256D+00 Symmetry=a2g - MO Center= -4.9D-13, -6.4D-13, 5.4D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.739980 4 Br d -1 305 -0.739980 5 Br d 1 - 455 -0.739980 7 Br d 1 528 0.739980 8 Br d -1 - 233 -0.717230 4 Br d -1 310 0.717230 5 Br d 1 - 460 0.717230 7 Br d 1 533 -0.717230 8 Br d -1 - 153 -0.541703 3 Br d -1 155 0.541703 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.174081D+00 Symmetry=a2g - MO Center= 3.9D-13, 3.4D-13, 4.7D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.727195 3 Br d 2 386 -0.727195 6 Br d 2 - 156 0.665522 3 Br d 2 381 0.665522 6 Br d 2 - 166 0.640340 3 Br d 2 391 0.640340 6 Br d 2 - 232 -0.629770 4 Br d -2 307 0.629770 5 Br d -2 - 457 0.629770 7 Br d -2 532 -0.629770 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.258976D+00 Symmetry=eu - MO Center= 1.1D-12, 1.2D-12, 2.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.686820 5 Br d 1 460 0.686820 7 Br d 1 - 305 0.662731 5 Br d 1 455 -0.662731 7 Br d 1 - 159 -0.646479 3 Br d 0 384 0.646479 6 Br d 0 - 154 0.629002 3 Br d 0 379 -0.629002 6 Br d 0 - 233 -0.496457 4 Br d -1 533 0.496457 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.258976D+00 Symmetry=eu - MO Center= 3.8D-13, 7.2D-14, 7.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.624153 3 Br d -1 309 0.622375 5 Br d 0 - 383 0.624153 6 Br d -1 459 -0.622375 7 Br d 0 - 233 -0.606608 4 Br d -1 304 -0.605550 5 Br d 0 - 454 0.605550 7 Br d 0 533 0.606608 8 Br d -1 - 153 0.598547 3 Br d -1 378 -0.598547 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.312151D+00 Symmetry=eg - MO Center= -2.8D-13, -2.1D-13, -7.7D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.897506 1 C d -1 88 1.897506 2 C d -1 - 33 -0.971084 1 C d 1 90 -0.971084 2 C d 1 - 34 -0.920185 1 C d 2 91 -0.920185 2 C d 2 - 156 0.727633 3 Br d 2 381 0.727633 6 Br d 2 - 161 -0.674226 3 Br d 2 386 -0.674226 6 Br d 2 - - Vector 467 Occ=0.000000D+00 E= 5.312151D+00 Symmetry=eg - MO Center= -1.9D-13, -1.8D-13, 5.6D-14, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.897506 1 C d 1 90 1.897506 2 C d 1 - 31 0.971084 1 C d -1 88 0.971084 2 C d -1 - 30 0.920185 1 C d -2 87 0.920185 2 C d -2 - 302 -0.623493 5 Br d -2 452 -0.623493 7 Br d -2 - 14 0.612078 1 C px 71 -0.612078 2 C px - - Vector 468 Occ=0.000000D+00 E= 5.338853D+00 Symmetry=a2u - MO Center= 2.0D-13, 2.7D-13, 1.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.311362 1 C s 63 -3.311362 2 C s - 7 -2.798487 1 C s 64 2.798487 2 C s - 16 2.212937 1 C pz 73 2.212937 2 C pz - 5 -1.048504 1 C s 62 1.048504 2 C s - 125 -0.956675 3 Br s 200 -0.956675 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.398397D+00 Symmetry=eg - MO Center= 8.6D-14, -6.7D-14, -3.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.305034 1 C d 1 90 2.305034 2 C d 1 - 199 1.004795 4 Br s 499 1.004795 8 Br s - 124 -0.895222 3 Br s 349 -0.895222 6 Br s - 234 -0.825852 4 Br d 0 534 -0.825852 8 Br d 0 - 159 0.735793 3 Br d 0 384 0.735793 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.398397D+00 Symmetry=eg - MO Center= 3.7D-13, -9.4D-14, -3.4D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.305034 1 C d -1 88 2.305034 2 C d -1 - 274 1.096975 5 Br s 424 1.096975 7 Br s - 309 -0.901616 5 Br d 0 459 -0.901616 7 Br d 0 - 304 0.772902 5 Br d 0 454 0.772902 7 Br d 0 - 289 0.701699 5 Br py 439 -0.701699 7 Br py - - Vector 471 Occ=0.000000D+00 E= 5.437994D+00 Symmetry=a1u - MO Center= 3.6D-13, 2.1D-13, -1.5D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.718705 3 Br d 2 386 0.718705 6 Br d 2 - 156 0.674358 3 Br d 2 381 -0.674358 6 Br d 2 - 232 -0.622417 4 Br d -2 307 0.622417 5 Br d -2 - 457 -0.622417 7 Br d -2 532 0.622417 8 Br d -2 - 227 0.584011 4 Br d -2 302 -0.584011 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.446943D+00 Symmetry=eu - MO Center= -2.3D-13, 1.0D-13, 7.8D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.489315 1 C d -2 87 -1.489315 2 C d -2 - 125 1.171967 3 Br s 350 -1.171967 6 Br s - 17 1.144492 1 C px 74 1.144492 2 C px - 124 1.125416 3 Br s 349 -1.125416 6 Br s - 200 -0.782257 4 Br s 500 0.782257 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.446943D+00 Symmetry=eu - MO Center= 3.1D-14, -1.5D-15, 2.7D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.489315 1 C d 2 91 -1.489315 2 C d 2 - 18 1.144492 1 C py 75 1.144492 2 C py - 275 1.128271 5 Br s 425 -1.128271 7 Br s - 274 1.083456 5 Br s 424 -1.083456 7 Br s - 200 -0.901635 4 Br s 500 0.901635 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.596922D+00 Symmetry=a2g - MO Center= 9.9D-14, 1.3D-13, 2.6D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.481048 3 Br d 2 386 0.481048 6 Br d 2 - 156 -0.445929 3 Br d 2 381 -0.445929 6 Br d 2 - 50 0.425028 1 C g -3 56 0.425028 1 C g 3 - 107 0.425028 2 C g -3 113 0.425028 2 C g 3 - 232 0.416600 4 Br d -2 307 -0.416600 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.627725D+00 Symmetry=eg - MO Center= 4.7D-14, 1.4D-14, -4.2D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.340736 1 C py 72 -1.340736 2 C py - 274 1.276028 5 Br s 424 1.276028 7 Br s - 124 -1.179146 3 Br s 349 -1.179146 6 Br s - 289 0.603955 5 Br py 308 -0.601117 5 Br d -1 - 439 -0.603955 7 Br py 458 -0.601117 7 Br d -1 - - Vector 476 Occ=0.000000D+00 E= 5.627725D+00 Symmetry=eg - MO Center= 3.0D-14, -1.7D-15, 1.8D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 -1.417496 4 Br s 499 -1.417496 8 Br s - 14 1.340736 1 C px 71 -1.340736 2 C px - 124 0.792650 3 Br s 349 0.792650 6 Br s - 235 0.686251 4 Br d 1 535 0.686251 8 Br d 1 - 213 0.670064 4 Br px 513 -0.670064 8 Br px - - Vector 477 Occ=0.000000D+00 E= 5.707188D+00 Symmetry=a1g - MO Center= -1.7D-13, -3.5D-14, -9.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.622321 1 C pz 73 -1.622321 2 C pz - 7 -1.371670 1 C s 64 -1.371670 2 C s - 13 -1.043633 1 C pz 70 1.043633 2 C pz - 6 -0.816801 1 C s 63 -0.816801 2 C s - 5 0.708114 1 C s 62 0.708114 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.790006D+00 Symmetry=eu - MO Center= 6.9D-15, -1.8D-14, 1.4D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.823489 1 C px 71 2.823489 2 C px - 124 2.348206 3 Br s 349 -2.348206 6 Br s - 15 -1.908419 1 C py 72 -1.908419 2 C py - 33 -1.614659 1 C d 1 90 1.614659 2 C d 1 - 199 -1.567368 4 Br s 499 1.567368 8 Br s - - Vector 479 Occ=0.000000D+00 E= 5.790006D+00 Symmetry=eu - MO Center= 3.0D-14, 7.3D-15, 1.9D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.823489 1 C py 72 2.823489 2 C py - 274 2.260658 5 Br s 424 -2.260658 7 Br s - 14 1.908419 1 C px 71 1.908419 2 C px - 199 -1.806555 4 Br s 499 1.806555 8 Br s - 31 1.614659 1 C d -1 88 -1.614659 2 C d -1 - - Vector 480 Occ=0.000000D+00 E= 5.846790D+00 Symmetry=a2u - MO Center= -1.5D-14, 7.0D-16, -2.6D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.071930 1 C s 64 -7.071930 2 C s - 16 -6.248181 1 C pz 73 -6.248181 2 C pz - 6 4.230501 1 C s 63 -4.230501 2 C s - 32 2.073518 1 C d 0 89 -2.073518 2 C d 0 - 13 -1.852122 1 C pz 70 -1.852122 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.026244D+00 Symmetry=eu - MO Center= -8.2D-14, 4.4D-14, 6.7D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.849380 3 Br s 349 -1.849380 6 Br s - 14 1.333011 1 C px 71 1.333011 2 C px - 199 -1.234411 4 Br s 499 1.234411 8 Br s - 30 0.966663 1 C d -2 87 -0.966663 2 C d -2 - 15 -0.900997 1 C py 72 -0.900997 2 C py - - Vector 482 Occ=0.000000D+00 E= 6.026244D+00 Symmetry=eu - MO Center= 4.1D-14, 1.8D-14, 7.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.780428 5 Br s 424 -1.780428 7 Br s - 199 -1.422793 4 Br s 499 1.422793 8 Br s - 15 1.333011 1 C py 72 1.333011 2 C py - 34 0.966663 1 C d 2 91 -0.966663 2 C d 2 - 14 0.900997 1 C px 71 0.900997 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.059134D+00 Symmetry=a1g - MO Center= 1.2D-13, -8.7D-14, 1.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.107342 1 C s 63 4.107342 2 C s - 16 2.843165 1 C pz 73 -2.843165 2 C pz - 7 -2.064164 1 C s 64 -2.064164 2 C s - 32 -1.976328 1 C d 0 89 -1.976328 2 C d 0 - 13 -1.350906 1 C pz 70 1.350906 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.110401D+00 Symmetry=eg - MO Center= 2.9D-15, 3.9D-14, -8.8D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.033151 1 C px 33 2.043298 1 C d 1 - 71 -2.033151 2 C px 90 2.043298 2 C d 1 - 17 -0.986193 1 C px 74 0.986193 2 C px - 125 -0.910520 3 Br s 350 -0.910520 6 Br s - 200 0.837829 4 Br s 500 0.837829 8 Br s - - Vector 485 Occ=0.000000D+00 E= 6.110401D+00 Symmetry=eg - MO Center= 1.9D-14, 4.4D-14, -2.3D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.033151 1 C py 31 -2.043298 1 C d -1 - 72 -2.033151 2 C py 88 -2.043298 2 C d -1 - 275 -1.009410 5 Br s 425 -1.009410 7 Br s - 18 -0.986193 1 C py 75 0.986193 2 C py - 274 0.863580 5 Br s 424 0.863580 7 Br s - - Vector 486 Occ=0.000000D+00 E= 6.262044D+00 Symmetry=a2u - MO Center= 2.7D-14, -5.0D-14, 5.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.081888 1 C s 63 -6.081888 2 C s - 5 -1.973063 1 C s 62 1.973063 2 C s - 13 -1.424405 1 C pz 70 -1.424405 2 C pz - 45 -1.255352 1 C f 0 102 -1.255352 2 C f 0 - 124 -1.126465 3 Br s 199 -1.126465 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.276994D+00 Symmetry=eu - MO Center= 1.8D-14, -8.3D-16, 3.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.061142 1 C d -2 87 -1.061142 2 C d -2 - 28 -0.769752 1 C d 1 85 0.769752 2 C d 1 - 25 -0.732207 1 C d -2 82 0.732207 2 C d -2 - 23 0.658631 1 C d 1 80 -0.658631 2 C d 1 - 20 0.644919 1 C d -2 77 -0.644919 2 C d -2 - - Vector 488 Occ=0.000000D+00 E= 6.276994D+00 Symmetry=eu - MO Center= -5.7D-15, -1.6D-15, 1.1D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.061142 1 C d 2 91 -1.061142 2 C d 2 - 26 0.769752 1 C d -1 83 -0.769752 2 C d -1 - 29 -0.732207 1 C d 2 86 0.732207 2 C d 2 - 21 -0.658631 1 C d -1 78 0.658631 2 C d -1 - 24 0.644919 1 C d 2 81 -0.644919 2 C d 2 - - Vector 489 Occ=0.000000D+00 E= 6.357485D+00 Symmetry=a1g - MO Center= 5.9D-14, -1.0D-14, 1.2D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.806200 1 C d 0 89 1.806200 2 C d 0 - 16 -1.742410 1 C pz 73 1.742410 2 C pz - 13 1.646247 1 C pz 70 -1.646247 2 C pz - 45 -1.182870 1 C f 0 102 1.182870 2 C f 0 - 6 -1.095358 1 C s 63 -1.095358 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.438951D+00 Symmetry=a2u - MO Center= -8.4D-14, 2.8D-13, -3.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.817646 1 C pz 73 5.817646 2 C pz - 32 -1.911347 1 C d 0 89 1.911347 2 C d 0 - 13 -1.473576 1 C pz 70 -1.473576 2 C pz - 6 -1.159084 1 C s 63 1.159084 2 C s - 124 -1.099717 3 Br s 199 -1.099717 4 Br s - - Vector 491 Occ=0.000000D+00 E= 6.453457D+00 Symmetry=eg - MO Center= 1.9D-13, -1.0D-13, -6.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.860141 1 C d 1 90 1.860141 2 C d 1 - 46 -1.511520 1 C f 1 103 1.511520 2 C f 1 - 31 0.909246 1 C d -1 88 0.909246 2 C d -1 - 11 0.881304 1 C px 68 -0.881304 2 C px - 39 0.791471 1 C f 1 96 -0.791471 2 C f 1 - - Vector 492 Occ=0.000000D+00 E= 6.453457D+00 Symmetry=eg - MO Center= 1.4D-13, -2.7D-13, 2.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.860141 1 C d -1 88 1.860141 2 C d -1 - 44 -1.511520 1 C f -1 101 1.511520 2 C f -1 - 33 -0.909246 1 C d 1 90 -0.909246 2 C d 1 - 12 -0.881304 1 C py 69 0.881304 2 C py - 37 0.791471 1 C f -1 94 -0.791471 2 C f -1 - - Vector 493 Occ=0.000000D+00 E= 6.500312D+00 Symmetry=a1u - MO Center= -1.8D-13, 1.2D-13, -1.5D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.814487 1 C f -3 48 0.814487 1 C f 3 - 99 0.814487 2 C f -3 105 0.814487 2 C f 3 - 35 -0.622760 1 C f -3 41 -0.622760 1 C f 3 - 92 -0.622760 2 C f -3 98 -0.622760 2 C f 3 - 166 0.287677 3 Br d 2 391 -0.287677 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.559020D+00 Symmetry=eg - MO Center= -1.6D-14, -3.5D-14, 5.8D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.135012 1 C py 72 -2.135012 2 C py - 34 1.718408 1 C d 2 91 1.718408 2 C d 2 - 274 1.288375 5 Br s 424 1.288375 7 Br s - 14 1.063061 1 C px 71 -1.063061 2 C px - 199 -0.870575 4 Br s 499 -0.870575 8 Br s - - Vector 495 Occ=0.000000D+00 E= 6.559020D+00 Symmetry=eg - MO Center= 7.8D-15, -4.8D-14, -6.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.135012 1 C px 71 -2.135012 2 C px - 30 1.718408 1 C d -2 87 1.718408 2 C d -2 - 124 1.246471 3 Br s 349 1.246471 6 Br s - 15 -1.063061 1 C py 72 1.063061 2 C py - 199 -0.985061 4 Br s 499 -0.985061 8 Br s - - Vector 496 Occ=0.000000D+00 E= 6.620027D+00 Symmetry=a1g - MO Center= 2.6D-15, -4.1D-15, -1.6D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.254069 1 C s 7 -2.245265 1 C s - 63 2.254069 2 C s 64 -2.245265 2 C s - 124 0.987877 3 Br s 199 0.987877 4 Br s - 274 0.987877 5 Br s 349 0.987877 6 Br s - 424 0.987877 7 Br s 499 0.987877 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.703543D+00 Symmetry=a2u - MO Center= -5.3D-15, 2.3D-14, -8.4D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.160358 1 C pz 73 7.160358 2 C pz - 7 -6.352670 1 C s 64 6.352670 2 C s - 32 -2.711903 1 C d 0 89 2.711903 2 C d 0 - 6 -1.581577 1 C s 63 1.581577 2 C s - 124 -1.148467 3 Br s 199 -1.148467 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.715584D+00 Symmetry=eu - MO Center= 8.8D-15, -5.8D-15, 1.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.702959 1 C px 71 3.702959 2 C px - 199 -2.532063 4 Br s 499 2.532063 8 Br s - 124 2.464400 3 Br s 349 -2.464400 6 Br s - 30 2.340732 1 C d -2 87 -2.340732 2 C d -2 - 216 1.817584 4 Br px 516 1.817584 8 Br px - - Vector 499 Occ=0.000000D+00 E= 6.715584D+00 Symmetry=eu - MO Center= -8.9D-15, -6.0D-15, 1.1D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.702959 1 C py 72 3.702959 2 C py - 274 2.884710 5 Br s 424 -2.884710 7 Br s - 34 2.340732 1 C d 2 91 -2.340732 2 C d 2 - 292 2.047963 5 Br py 442 2.047963 7 Br py - 31 1.734804 1 C d -1 88 -1.734804 2 C d -1 - - Vector 500 Occ=0.000000D+00 E= 6.819308D+00 Symmetry=a2g - MO Center= 2.2D-14, -1.6D-14, 1.6D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029506 1 C f -3 48 1.029506 1 C f 3 - 99 -1.029506 2 C f -3 105 -1.029506 2 C f 3 - 35 -0.685495 1 C f -3 41 -0.685495 1 C f 3 - 92 0.685495 2 C f -3 98 0.685495 2 C f 3 - 217 -0.354807 4 Br py 291 -0.354807 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.982480D+00 Symmetry=eu - MO Center= -3.7D-14, -1.0D-13, -7.3D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.764614 1 C f 1 103 0.764614 2 C f 1 - 43 -0.749910 1 C f -2 100 -0.749910 2 C f -2 - 30 0.697756 1 C d -2 87 -0.697756 2 C d -2 - 39 -0.687981 1 C f 1 96 -0.687981 2 C f 1 - 25 -0.608379 1 C d -2 82 0.608379 2 C d -2 - - Vector 502 Occ=0.000000D+00 E= 6.982480D+00 Symmetry=eu - MO Center= -3.5D-14, 8.8D-15, -3.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 -0.764614 1 C f -1 101 -0.764614 2 C f -1 - 47 -0.749910 1 C f 2 104 -0.749910 2 C f 2 - 34 0.697756 1 C d 2 91 -0.697756 2 C d 2 - 37 0.687981 1 C f -1 94 0.687981 2 C f -1 - 29 -0.608379 1 C d 2 86 0.608379 2 C d 2 - - Vector 503 Occ=0.000000D+00 E= 7.010068D+00 Symmetry=eu - MO Center= 6.2D-14, 3.3D-14, 2.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.619480 4 Br s 500 -1.619480 8 Br s - 14 -1.411648 1 C px 71 -1.411648 2 C px - 125 -1.166539 3 Br s 350 1.166539 6 Br s - 218 -1.050097 4 Br pz 518 -1.050097 8 Br pz - 216 -1.032483 4 Br px 516 -1.032483 8 Br px - - Vector 504 Occ=0.000000D+00 E= 7.010068D+00 Symmetry=eu - MO Center= -1.4D-14, -1.7D-15, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.608509 5 Br s 425 -1.608509 7 Br s - 15 1.411648 1 C py 72 1.411648 2 C py - 125 -1.196513 3 Br s 350 1.196513 6 Br s - 293 -1.042983 5 Br pz 443 -1.042983 7 Br pz - 292 1.025137 5 Br py 442 1.025137 7 Br py - - Vector 505 Occ=0.000000D+00 E= 7.055563D+00 Symmetry=eg - MO Center= 3.6D-14, 1.2D-13, 8.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.921427 1 C px 71 -2.921427 2 C px - 124 2.192110 3 Br s 349 2.192110 6 Br s - 199 -1.946817 4 Br s 499 -1.946817 8 Br s - 216 1.393665 4 Br px 516 -1.393665 8 Br px - 33 -1.355398 1 C d 1 90 -1.355398 2 C d 1 - - Vector 506 Occ=0.000000D+00 E= 7.055563D+00 Symmetry=eg - MO Center= 4.5D-14, 2.4D-14, 4.6D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.921427 1 C py 72 -2.921427 2 C py - 274 2.389611 5 Br s 424 2.389611 7 Br s - 292 1.771975 5 Br py 442 -1.771975 7 Br py - 273 -1.463312 5 Br s 423 -1.463312 7 Br s - 275 1.429064 5 Br s 425 1.429064 7 Br s - - Vector 507 Occ=0.000000D+00 E= 7.228761D+00 Symmetry=a1g - MO Center= -3.4D-15, -2.8D-15, -2.1D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.007364 1 C s 63 7.007364 2 C s - 16 4.660795 1 C pz 73 -4.660795 2 C pz - 32 -2.567615 1 C d 0 89 -2.567615 2 C d 0 - 13 -2.071251 1 C pz 70 2.071251 2 C pz - 5 -1.571437 1 C s 62 -1.571437 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.639460D+00 Symmetry=eg - MO Center= 3.9D-14, 1.9D-14, 3.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.960797 1 C d 1 85 1.960797 2 C d 1 - 46 -1.568627 1 C f 1 103 1.568627 2 C f 1 - 23 -1.005924 1 C d 1 80 -1.005924 2 C d 1 - 33 0.978744 1 C d 1 90 0.978744 2 C d 1 - 200 0.906494 4 Br s 500 0.906494 8 Br s - - Vector 509 Occ=0.000000D+00 E= 7.639460D+00 Symmetry=eg - MO Center= -1.2D-14, 9.2D-15, 7.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.960797 1 C d -1 83 1.960797 2 C d -1 - 44 -1.568627 1 C f -1 101 1.568627 2 C f -1 - 21 -1.005924 1 C d -1 78 -1.005924 2 C d -1 - 31 0.978744 1 C d -1 88 0.978744 2 C d -1 - 275 0.858602 5 Br s 425 0.858602 7 Br s - - Vector 510 Occ=0.000000D+00 E= 8.238866D+00 Symmetry=a1g - MO Center= -5.1D-14, -1.4D-14, -6.4D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.149756 1 C s 64 5.149756 2 C s - 122 -3.552976 3 Br s 197 -3.552976 4 Br s - 272 -3.552976 5 Br s 347 -3.552976 6 Br s - 422 -3.552976 7 Br s 497 -3.552976 8 Br s - 123 3.433700 3 Br s 198 3.433700 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.296885D+00 Symmetry=a2u - MO Center= 3.6D-12, -1.1D-12, -1.6D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.819462 1 C pz 73 10.819462 2 C pz - 6 -9.093897 1 C s 63 9.093897 2 C s - 7 -4.828238 1 C s 64 4.828238 2 C s - 5 3.552722 1 C s 62 -3.552722 2 C s - 32 -3.328419 1 C d 0 89 3.328419 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.450041D+00 Symmetry=eg - MO Center= -3.6D-12, 8.2D-13, -4.8D-15, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.703796 1 C px 71 -7.703796 2 C px - 198 5.716004 4 Br s 498 5.716004 8 Br s - 123 -5.500742 3 Br s 348 -5.500742 6 Br s - 199 -5.039534 4 Br s 499 -5.039534 8 Br s - 124 4.849747 3 Br s 349 4.849747 6 Br s - - Vector 513 Occ=0.000000D+00 E= 8.450041D+00 Symmetry=eg - MO Center= 6.7D-14, 3.4D-13, 7.0D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.703796 1 C py 72 -7.703796 2 C py - 273 -6.475991 5 Br s 423 -6.475991 7 Br s - 274 5.709579 5 Br s 424 5.709579 7 Br s - 272 5.458125 5 Br s 422 5.458125 7 Br s - 292 5.069204 5 Br py 442 -5.069204 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.533906D+00 Symmetry=a2u - MO Center= -2.8D-14, 1.3D-14, -1.3D-12, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.813541 1 C s 63 -18.813541 2 C s - 7 9.019854 1 C s 64 -9.019854 2 C s - 5 -8.425455 1 C s 62 8.425455 2 C s - 13 -5.390423 1 C pz 70 -5.390423 2 C pz - 27 3.247739 1 C d 0 84 -3.247739 2 C d 0 - - Vector 515 Occ=0.000000D+00 E= 8.606679D+00 Symmetry=eu - MO Center= 5.0D-14, -1.2D-13, -1.4D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.359199 1 C px 71 8.359199 2 C px - 198 6.797076 4 Br s 498 -6.797076 8 Br s - 216 6.255899 4 Br px 516 6.255899 8 Br px - 199 -6.122648 4 Br s 499 6.122648 8 Br s - 197 -5.429072 4 Br s 497 5.429072 8 Br s - - Vector 516 Occ=0.000000D+00 E= 8.606679D+00 Symmetry=eu - MO Center= -5.9D-15, 7.5D-15, -7.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.359199 1 C py 72 8.359199 2 C py - 123 6.687572 3 Br s 348 -6.687572 6 Br s - 124 -6.024008 3 Br s 349 6.024008 6 Br s - 122 -5.341607 3 Br s 347 5.341607 6 Br s - 125 -5.166737 3 Br s 350 5.166737 6 Br s - - Vector 517 Occ=0.000000D+00 E= 8.948498D+00 Symmetry=a2u - MO Center= -1.0D-14, 2.0D-14, -3.4D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.430218 1 C s 63 -6.430218 2 C s - 5 -5.319986 1 C s 62 5.319986 2 C s - 4 3.236335 1 C s 61 -3.236335 2 C s - 16 2.034774 1 C pz 73 2.034774 2 C pz - 216 1.885105 4 Br px 292 -1.885105 5 Br py - - Vector 518 Occ=0.000000D+00 E= 9.198486D+00 Symmetry=a1g - MO Center= 5.9D-14, -3.4D-14, 1.7D-12, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.710589 1 C s 63 -8.710589 2 C s - 5 7.986846 1 C s 62 7.986846 2 C s - 7 -5.010815 1 C s 64 -5.010815 2 C s - 4 -4.022618 1 C s 61 -4.022618 2 C s - 216 -2.458579 4 Br px 292 2.458579 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359253D+01 Symmetry=eg - MO Center= -2.2D-13, -4.8D-13, -9.0D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.219879 5 Br px 432 -2.219879 7 Br px - 285 -2.029950 5 Br px 435 2.029950 7 Br px - 208 -1.915355 4 Br py 508 1.915355 8 Br py - 211 1.751488 4 Br py 511 -1.751488 8 Br py - 134 -1.330687 3 Br pz 359 1.330687 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359253D+01 Symmetry=eg - MO Center= -3.3D-15, 1.8D-15, -3.0D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 1.744440 3 Br px 357 -1.744440 6 Br px - 133 1.646471 3 Br py 358 -1.646471 6 Br py - 135 -1.595191 3 Br px 360 1.595191 6 Br px - 136 -1.505586 3 Br py 361 1.505586 6 Br py - 208 1.350437 4 Br py 508 -1.350437 8 Br py - - Vector 521 Occ=0.000000D+00 E= 1.360665D+01 Symmetry=a1g - MO Center= 7.9D-15, 1.7D-16, -1.1D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.837879 3 Br pz 209 1.837879 4 Br pz - 284 1.837879 5 Br pz 359 -1.837879 6 Br pz - 434 -1.837879 7 Br pz 509 -1.837879 8 Br pz - 137 -1.693767 3 Br pz 212 -1.693767 4 Br pz - 287 -1.693767 5 Br pz 362 1.693767 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365537D+01 Symmetry=eu - MO Center= 3.9D-14, -8.2D-14, 9.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.931684 3 Br pz 359 1.931684 6 Br pz - 137 -1.787017 3 Br pz 362 -1.787017 6 Br pz - 282 -1.701083 5 Br px 432 -1.701083 7 Br px - 285 1.570339 5 Br px 435 1.570339 7 Br px - 208 1.463161 4 Br py 508 1.463161 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365537D+01 Symmetry=eu - MO Center= 3.8D-14, 1.9D-14, 2.5D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.859663 5 Br pz 434 1.859663 7 Br pz - 287 -1.720390 5 Br pz 437 -1.720390 7 Br pz - 209 -1.486112 4 Br pz 509 -1.486112 8 Br pz - 212 1.374814 4 Br pz 512 1.374814 8 Br pz - 132 -1.364665 3 Br px 357 -1.364665 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366508D+01 Symmetry=a1u - MO Center= 2.3D-13, 3.0D-13, -1.7D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939993 4 Br py 282 1.939993 5 Br px - 432 1.939993 7 Br px 508 1.939993 8 Br py - 211 -1.798676 4 Br py 285 -1.798676 5 Br px - 435 -1.798676 7 Br px 511 -1.798676 8 Br py - 132 -1.420174 3 Br px 133 -1.420174 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368257D+01 Symmetry=eu - MO Center= -7.3D-13, -9.0D-13, -5.5D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.976321 5 Br px 432 1.976321 7 Br px - 285 -1.847603 5 Br px 435 -1.847603 7 Br px - 134 1.677550 3 Br pz 359 1.677550 6 Br pz - 137 -1.565251 3 Br pz 362 -1.565251 6 Br pz - 208 -1.523148 4 Br py 508 -1.523148 8 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368257D+01 Symmetry=eu - MO Center= 4.6D-14, 2.2D-14, 2.2D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.612056 3 Br py 284 1.615004 5 Br pz - 358 1.612056 6 Br py 434 1.615004 7 Br pz - 136 -1.507105 3 Br py 208 1.510075 4 Br py - 287 -1.506892 5 Br pz 361 -1.507105 6 Br py - 437 -1.506892 7 Br pz 508 1.510075 8 Br py - - Vector 527 Occ=0.000000D+00 E= 1.374180D+01 Symmetry=a2u - MO Center= -5.5D-14, 3.8D-14, -3.1D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.486848 1 C s 64 -3.486848 2 C s - 134 1.800402 3 Br pz 209 1.800402 4 Br pz - 284 1.800402 5 Br pz 359 1.800402 6 Br pz - 434 1.800402 7 Br pz 509 1.800402 8 Br pz - 137 -1.690130 3 Br pz 212 -1.690130 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374452D+01 Symmetry=a2g - MO Center= 7.1D-13, 1.1D-12, -6.7D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.959993 4 Br py 282 1.959993 5 Br px - 432 -1.959993 7 Br px 508 -1.959993 8 Br py - 211 -1.844488 4 Br py 285 -1.844488 5 Br px - 435 1.844488 7 Br px 511 1.844488 8 Br py - 132 -1.434814 3 Br px 133 -1.434814 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374583D+01 Symmetry=eg - MO Center= -9.0D-14, 5.1D-14, 8.0D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.982570 3 Br pz 359 -1.982570 6 Br pz - 284 -1.894777 5 Br pz 434 1.894777 7 Br pz - 137 -1.861509 3 Br pz 362 1.861509 6 Br pz - 287 1.779078 5 Br pz 437 -1.779078 7 Br pz - 208 -1.392526 4 Br py 508 1.392526 8 Br py - - Vector 530 Occ=0.000000D+00 E= 1.374583D+01 Symmetry=eg - MO Center= -3.4D-14, -5.7D-14, -4.2D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 2.238587 4 Br pz 509 -2.238587 8 Br pz - 212 -2.101894 4 Br pz 512 2.101894 8 Br pz - 282 -1.332342 5 Br px 432 1.332342 7 Br px - 132 -1.254718 3 Br px 285 1.253888 5 Br px - 357 1.254718 6 Br px 435 -1.253888 7 Br px - - Vector 531 Occ=0.000000D+00 E= 1.413323D+01 Symmetry=a2u - MO Center= 1.2D-13, 1.4D-13, -6.7D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.959670 1 C s 64 1.959670 2 C s - 6 1.917134 1 C s 63 -1.917134 2 C s - 210 -1.877940 4 Br px 286 1.877940 5 Br py - 436 1.877940 7 Br py 510 -1.877940 8 Br px - 207 1.837902 4 Br px 283 -1.837902 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413566D+01 Symmetry=a1g - MO Center= -3.8D-15, 1.7D-14, 6.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.617283 1 C s 64 2.617283 2 C s - 6 -2.330932 1 C s 63 -2.330932 2 C s - 210 1.978168 4 Br px 286 -1.978168 5 Br py - 436 1.978168 7 Br py 510 -1.978168 8 Br px - 207 -1.912290 4 Br px 283 1.912290 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420271D+01 Symmetry=eu - MO Center= 1.9D-14, 1.8D-14, 3.9D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.883953 3 Br s 350 -2.883953 6 Br s - 135 2.060574 3 Br px 360 2.060574 6 Br px - 136 -1.994239 3 Br py 361 -1.994239 6 Br py - 132 -1.977761 3 Br px 357 -1.977761 6 Br px - 200 -1.924960 4 Br s 500 1.924960 8 Br s - - Vector 534 Occ=0.000000D+00 E= 1.420271D+01 Symmetry=eu - MO Center= -8.9D-13, 4.1D-12, -6.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.776427 5 Br s 425 -2.776427 7 Br s - 286 2.645354 5 Br py 436 2.645354 7 Br py - 283 -2.536892 5 Br py 433 -2.536892 7 Br py - 200 -2.218726 4 Br s 500 2.218726 8 Br s - 210 2.088762 4 Br px 510 2.088762 8 Br px - - Vector 535 Occ=0.000000D+00 E= 1.423272D+01 Symmetry=eg - MO Center= -1.3D-12, -8.4D-13, 3.9D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.813367 3 Br s 350 2.813367 6 Br s - 135 2.074069 3 Br px 136 -2.076814 3 Br py - 360 -2.074069 6 Br px 361 2.076814 6 Br py - 132 -1.987607 3 Br px 133 1.990238 3 Br py - 357 1.987607 6 Br px 358 -1.990238 6 Br py - - Vector 536 Occ=0.000000D+00 E= 1.423272D+01 Symmetry=eg - MO Center= 2.1D-12, -3.4D-12, 6.2D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 -2.492906 5 Br py 436 2.492906 7 Br py - 210 -2.450740 4 Br px 275 -2.457800 5 Br s - 425 -2.457800 7 Br s 510 2.450740 8 Br px - 200 2.415094 4 Br s 500 2.415094 8 Br s - 283 2.388986 5 Br py 433 -2.388986 7 Br py - - Vector 537 Occ=0.000000D+00 E= 2.806220D+01 Symmetry=a1g - MO Center= 2.4D-15, 6.4D-15, 2.3D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.555633 1 C s 63 4.555633 2 C s - 5 -3.996659 1 C s 62 -3.996659 2 C s - 4 3.756806 1 C s 61 3.756806 2 C s - 3 -3.641478 1 C s 60 -3.641478 2 C s - 2 1.471486 1 C s 59 1.471486 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.815926D+01 Symmetry=a2u - MO Center= -1.8D-15, 4.2D-15, -1.9D-14, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.129943 1 C s 63 -7.129943 2 C s - 5 -4.415144 1 C s 62 4.415144 2 C s - 4 3.792070 1 C s 61 -3.792070 2 C s - 3 -3.700393 1 C s 60 3.700393 2 C s - 7 3.659981 1 C s 64 -3.659981 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.922784D+01 Symmetry=a1g - MO Center= 8.1D-14, -5.2D-14, -1.3D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.011087 3 Br s 196 -5.011087 4 Br s - 271 -5.011087 5 Br s 346 -5.011087 6 Br s - 421 -5.011087 7 Br s 496 -5.011087 8 Br s - 120 4.943372 3 Br s 195 4.943372 4 Br s - 270 4.943372 5 Br s 345 4.943372 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.934028D+01 Symmetry=a2u - MO Center= 1.8D-11, -1.1D-11, 1.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.150329 3 Br s 196 -5.150329 4 Br s - 271 -5.150329 5 Br s 346 5.150329 6 Br s - 421 5.150329 7 Br s 496 5.150329 8 Br s - 120 5.051318 3 Br s 195 5.051318 4 Br s - 270 5.051318 5 Br s 345 -5.051318 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939777D+01 Symmetry=eg - MO Center= -1.4D-11, -3.4D-12, 1.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -7.322169 4 Br s 496 -7.322169 8 Br s - 195 7.165599 4 Br s 495 7.165599 8 Br s - 197 4.525362 4 Br s 497 4.525362 8 Br s - 121 3.860767 3 Br s 346 3.860767 6 Br s - 120 -3.778212 3 Br s 345 -3.778212 6 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939777D+01 Symmetry=eg - MO Center= -3.1D-12, 1.4D-11, -4.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 6.456471 5 Br s 421 6.456471 7 Br s - 270 -6.318413 5 Br s 420 -6.318413 7 Br s - 121 -6.225898 3 Br s 346 -6.225898 6 Br s - 120 6.092770 3 Br s 345 6.092770 6 Br s - 272 -3.990330 5 Br s 422 -3.990330 7 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951507D+01 Symmetry=eu - MO Center= -6.7D-14, -9.7D-15, -3.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 -7.376659 4 Br s 496 7.376659 8 Br s - 195 7.175651 4 Br s 495 -7.175651 8 Br s - 197 4.624091 4 Br s 497 -4.624091 8 Br s - 271 4.268709 5 Br s 421 -4.268709 7 Br s - 270 -4.152390 5 Br s 420 4.152390 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951507D+01 Symmetry=eu - MO Center= -3.2D-13, 3.6D-14, 4.7D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -6.723456 3 Br s 346 6.723456 6 Br s - 120 6.540247 3 Br s 345 -6.540247 6 Br s - 271 6.053292 5 Br s 421 -6.053292 7 Br s - 270 -5.888344 5 Br s 420 5.888344 7 Br s - 122 4.214628 3 Br s 347 -4.214628 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486544D+01 Symmetry=a1g - MO Center= -2.2D-11, -2.2D-11, -2.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836108 3 Br s 194 5.836108 4 Br s - 269 5.836108 5 Br s 344 5.836108 6 Br s - 419 5.836108 7 Br s 494 5.836108 8 Br s - 120 -5.424269 3 Br s 195 -5.424269 4 Br s - 270 -5.424269 5 Br s 345 -5.424269 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.501219D+01 Symmetry=a2u - MO Center= -4.0D-13, -1.0D-12, 2.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854985 3 Br s 194 5.854985 4 Br s - 269 5.854985 5 Br s 344 -5.854985 6 Br s - 419 -5.854985 7 Br s 494 -5.854985 8 Br s - 120 -5.462296 3 Br s 195 -5.462296 4 Br s - 270 -5.462296 5 Br s 345 5.462296 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506541D+01 Symmetry=eg - MO Center= 2.3D-13, -5.8D-14, -4.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.220488 4 Br s 494 8.220488 8 Br s - 195 -7.678666 4 Br s 495 -7.678666 8 Br s - 119 -5.032535 3 Br s 196 5.022196 4 Br s - 344 -5.032535 6 Br s 496 5.022196 8 Br s - 120 4.700835 3 Br s 193 -4.702501 4 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506541D+01 Symmetry=eg - MO Center= -1.4D-13, 1.0D-12, -8.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.651636 5 Br s 419 7.651636 7 Br s - 270 -7.147308 5 Br s 420 -7.147308 7 Br s - 119 -6.586666 3 Br s 344 -6.586666 6 Br s - 120 6.152531 3 Br s 345 6.152531 6 Br s - 271 4.674664 5 Br s 421 4.674664 7 Br s - - Vector 549 Occ=0.000000D+00 E= 9.517257D+01 Symmetry=eu - MO Center= 2.7D-11, 1.0D-11, 5.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.258785 4 Br s 494 -8.258785 8 Br s - 195 -7.735132 4 Br s 495 7.735132 8 Br s - 196 5.090273 4 Br s 496 -5.090273 8 Br s - 269 -4.913470 5 Br s 419 4.913470 7 Br s - 193 -4.718728 4 Br s 493 4.718728 8 Br s - - Vector 550 Occ=0.000000D+00 E= 9.517257D+01 Symmetry=eu - MO Center= -4.6D-12, 1.2D-11, 8.7D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.605005 3 Br s 344 -7.605005 6 Br s - 120 -7.122805 3 Br s 345 7.122805 6 Br s - 269 -6.699631 5 Br s 419 6.699631 7 Br s - 270 6.274837 5 Br s 420 -6.274837 7 Br s - 121 4.687318 3 Br s 346 -4.687318 6 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472321D+02 Symmetry=a1g - MO Center= 8.6D-16, -2.8D-17, -3.1D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168321 1 C s 59 6.168321 2 C s - 1 -5.446315 1 C s 58 -5.446315 2 C s - 6 2.056298 1 C s 63 2.056298 2 C s - 5 -1.757821 1 C s 62 -1.757821 2 C s - 3 -1.737281 1 C s 60 -1.737281 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472688D+02 Symmetry=a2u - MO Center= -3.5D-16, 7.8D-17, 3.1D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169399 1 C s 59 -6.169399 2 C s - 1 -5.446775 1 C s 58 5.446775 2 C s - 6 3.146368 1 C s 63 -3.146368 2 C s - 5 -1.914984 1 C s 62 1.914984 2 C s - 3 -1.735457 1 C s 60 1.735457 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217813D+02 Symmetry=a1g - MO Center= -2.3D-11, -4.7D-11, -2.2D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472212 3 Br s 194 -4.472212 4 Br s - 269 -4.472212 5 Br s 344 -4.472212 6 Br s - 419 -4.472212 7 Br s 494 -4.472212 8 Br s - 118 4.314787 3 Br s 193 4.314787 4 Br s - 268 4.314787 5 Br s 343 4.314787 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219215D+02 Symmetry=a2u - MO Center= -1.4D-10, 1.4D-10, 2.2D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486844 3 Br s 194 -4.486844 4 Br s - 269 -4.486844 5 Br s 344 4.486844 6 Br s - 419 4.486844 7 Br s 494 4.486844 8 Br s - 118 4.321388 3 Br s 193 4.321388 4 Br s - 268 4.321388 5 Br s 343 -4.321388 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219697D+02 Symmetry=eg - MO Center= 5.1D-11, -1.7D-10, 2.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -5.610434 3 Br s 344 -5.610434 6 Br s - 118 5.400439 3 Br s 269 5.385098 5 Br s - 343 5.400439 6 Br s 419 5.385098 7 Br s - 268 -5.183537 5 Br s 418 -5.183537 7 Br s - 120 3.973458 3 Br s 345 3.973458 6 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219697D+02 Symmetry=eg - MO Center= 4.2D-11, -8.0D-12, -8.6D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.348274 4 Br s 494 -6.348274 8 Br s - 193 6.110661 4 Br s 493 6.110661 8 Br s - 195 4.496016 4 Br s 495 4.496016 8 Br s - 192 -3.907966 4 Br s 492 -3.907966 8 Br s - 269 3.369284 5 Br s 419 3.369284 7 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220705D+02 Symmetry=eu - MO Center= 1.9D-11, 5.2D-11, 5.4D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.251281 3 Br s 344 6.251281 6 Br s - 118 6.009853 3 Br s 343 -6.009853 6 Br s - 120 4.439349 3 Br s 345 -4.439349 6 Br s - 194 4.172547 4 Br s 494 -4.172547 8 Br s - 193 -4.011401 4 Br s 493 4.011401 8 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220705D+02 Symmetry=eu - MO Center= 5.2D-11, 3.1D-11, 3.2D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.018200 5 Br s 419 6.018200 7 Br s - 268 5.785774 5 Br s 418 -5.785774 7 Br s - 194 4.809336 4 Br s 494 -4.809336 8 Br s - 193 -4.623597 4 Br s 493 4.623597 8 Br s - 270 4.273827 5 Br s 420 -4.273827 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819221D+03 Symmetry=a1g - MO Center= -1.2D-10, -3.5D-11, 1.4D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775789 3 Br s 191 3.775789 4 Br s - 266 3.775789 5 Br s 341 3.775789 6 Br s - 416 3.775789 7 Br s 491 3.775789 8 Br s - 117 -2.899790 3 Br s 192 -2.899790 4 Br s - 267 -2.899790 5 Br s 342 -2.899790 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819482D+03 Symmetry=a2u - MO Center= 7.1D-11, 3.3D-10, -1.4D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776435 3 Br s 191 3.776435 4 Br s - 266 3.776435 5 Br s 341 -3.776435 6 Br s - 416 -3.776435 7 Br s 491 -3.776435 8 Br s - 117 -2.901362 3 Br s 192 -2.901362 4 Br s - 267 -2.901362 5 Br s 342 2.901362 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= 1.2D-10, -9.6D-11, -6.0D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.310512 3 Br s 341 5.310512 6 Br s - 117 -4.080468 3 Br s 342 -4.080468 6 Br s - 118 3.863339 3 Br s 343 3.863339 6 Br s - 119 -3.523812 3 Br s 344 -3.523812 6 Br s - 115 -3.183712 3 Br s 340 -3.183712 6 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= -1.9D-10, -2.4D-10, -3.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 4.883919 5 Br s 416 4.883919 7 Br s - 191 -4.314158 4 Br s 491 -4.314158 8 Br s - 267 -3.752684 5 Br s 417 -3.752684 7 Br s - 268 3.552997 5 Br s 418 3.552997 7 Br s - 192 3.314894 4 Br s 492 3.314894 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819756D+03 Symmetry=eu - MO Center= 6.7D-11, -4.6D-11, 5.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.244467 3 Br s 341 -5.244467 6 Br s - 117 -4.030782 3 Br s 342 4.030782 6 Br s - 118 3.819002 3 Br s 343 -3.819002 6 Br s - 119 -3.487712 3 Br s 191 -3.500585 4 Br s - 344 3.487712 6 Br s 491 3.500585 8 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819756D+03 Symmetry=eu - MO Center= 5.4D-11, 8.0D-11, 9.2D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.048958 5 Br s 416 -5.048958 7 Br s - 191 -4.034725 4 Br s 491 4.034725 8 Br s - 267 -3.880519 5 Br s 417 3.880519 7 Br s - 268 3.676633 5 Br s 418 -3.676633 7 Br s - 269 -3.357693 5 Br s 419 3.357693 7 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 5.6D-17, 1.7D-16, 1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512562 5 Br s 255 0.512562 7 Br s + 111 0.483581 4 Br s 303 -0.483581 8 Br s + 63 0.028981 3 Br s 207 -0.028981 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 9.2D-16, -3.5D-17, 8.3D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312660 4 Br s 303 0.312660 8 Br s + 159 -0.262463 5 Br s 255 0.262463 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a1g + MO Center= 5.0D-16, -2.5D-16, -8.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a2u + MO Center= -5.6D-17, 1.2D-16, 8.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 2.8D-16, 1.4D-17, -9.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.575141 5 Br s 255 0.575141 7 Br s + 111 -0.312384 4 Br s 303 -0.312384 8 Br s + 63 -0.262757 3 Br s 207 -0.262757 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 1.7D-16, 2.2D-16, -7.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.512413 3 Br s 207 0.512413 6 Br s + 111 -0.483761 4 Br s 303 -0.483761 8 Br s + 159 -0.028652 5 Br s 255 -0.028652 7 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=eu + MO Center= -2.8D-17, 5.1D-16, 5.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.600394 3 Br s 208 -0.600394 6 Br s + 112 -0.307710 4 Br s 304 0.307710 8 Br s + 160 -0.292683 5 Br s 256 0.292683 7 Br s + 63 -0.188282 3 Br s 207 0.188282 6 Br s + 111 0.096497 4 Br s 303 -0.096497 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=eu + MO Center= 1.3D-08, 2.0D-08, -7.5D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.524294 5 Br s 256 0.524294 7 Br s + 112 0.515618 4 Br s 304 -0.515618 8 Br s + 159 0.164418 5 Br s 255 -0.164418 7 Br s + 111 -0.161697 4 Br s 303 0.161697 8 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=a1g + MO Center= -1.4D-08, -1.5D-08, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=a2u + MO Center= 2.2D-16, 8.3D-17, 5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=eg + MO Center= 3.1D-09, -1.4D-09, 5.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.593026 4 Br s 304 0.593026 8 Br s + 160 -0.377989 5 Br s 256 -0.377989 7 Br s + 64 -0.215037 3 Br s 208 -0.215037 6 Br s + 111 -0.185979 4 Br s 303 -0.185979 8 Br s + 159 0.118541 5 Br s 255 0.118541 7 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280936D+01 Symmetry=eg + MO Center= -1.7D-09, -3.8D-09, 2.5D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.560615 3 Br s 208 0.560615 6 Br s + 160 -0.466536 5 Br s 256 -0.466536 7 Br s + 63 -0.175815 3 Br s 207 -0.175815 6 Br s + 159 0.146311 5 Br s 255 0.146311 7 Br s + 112 -0.094080 4 Br s 304 -0.094080 8 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658271D+01 Symmetry=a1g + MO Center= 5.6D-17, 8.3D-17, 6.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364753 4 Br px 166 -0.364753 5 Br py + 262 0.364753 7 Br py 309 -0.364753 8 Br px + 69 -0.267018 3 Br px 70 0.267018 3 Br py + 213 0.267018 6 Br px 214 -0.267018 6 Br py + 71 0.147925 3 Br pz 119 0.147925 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658271D+01 Symmetry=eu + MO Center= -2.2D-09, 1.6D-10, 2.4D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377283 3 Br px 70 -0.377355 3 Br py + 213 0.377283 6 Br px 214 -0.377355 6 Br py + 117 0.279983 4 Br px 309 0.279983 8 Br px + 166 -0.234988 5 Br py 262 -0.234988 7 Br py + 71 -0.208312 3 Br pz 215 -0.208312 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.658271D+01 Symmetry=eu + MO Center= 2.8D-16, 5.6D-16, -5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459479 5 Br py 262 0.459479 7 Br py + 117 0.433531 4 Br px 309 0.433531 8 Br px + 167 -0.185652 5 Br pz 263 -0.185652 7 Br pz + 119 0.175156 4 Br pz 311 0.175156 8 Br pz + 165 0.122636 5 Br px 261 0.122636 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.658270D+01 Symmetry=a2u + MO Center= -5.6D-17, -2.8D-17, -5.0D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365290 4 Br px 166 -0.365290 5 Br py + 262 -0.365290 7 Br py 309 0.365290 8 Br px + 69 -0.267411 3 Br px 70 0.267411 3 Br py + 213 -0.267411 6 Br px 214 0.267411 6 Br py + 71 0.146522 3 Br pz 119 0.146522 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658270D+01 Symmetry=eg + MO Center= 2.6D-11, -3.3D-10, -4.3D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.477656 4 Br px 309 -0.477656 8 Br px + 69 0.299082 3 Br px 70 -0.299726 3 Br py + 213 -0.299082 6 Br px 214 0.299726 6 Br py + 119 0.191782 4 Br pz 311 -0.191782 8 Br pz + 71 -0.164188 3 Br pz 215 0.164188 6 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.658270D+01 Symmetry=eg + MO Center= 2.2D-09, 1.7D-10, -2.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.511924 5 Br py 262 -0.511924 7 Br py + 69 -0.231381 3 Br px 70 0.230547 3 Br py + 213 0.231381 6 Br px 214 -0.230547 6 Br py + 167 -0.205520 5 Br pz 263 0.205520 7 Br pz + 117 0.196626 4 Br px 309 -0.196626 8 Br px + + Vector 19 Occ=2.000000D+00 E=-5.657867D+01 Symmetry=a1g + MO Center= 1.2D-15, -7.8D-16, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377637 3 Br pz 119 0.377637 4 Br pz + 167 0.377637 5 Br pz 215 -0.377637 6 Br pz + 263 -0.377637 7 Br pz 311 -0.377637 8 Br pz + 117 -0.142908 4 Br px 166 0.142908 5 Br py + 262 -0.142908 7 Br py 309 0.142908 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657867D+01 Symmetry=eu + MO Center= -1.1D-16, 0.0D+00, 5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473604 5 Br pz 263 -0.473604 7 Br pz + 119 0.446830 4 Br pz 311 0.446830 8 Br pz + 166 -0.172564 5 Br py 262 -0.172564 7 Br py + 117 -0.161291 4 Br px 309 -0.161291 8 Br px + 118 -0.072397 4 Br py 310 -0.072397 8 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657867D+01 Symmetry=eu + MO Center= -7.0D-09, 4.4D-09, 1.2D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.531413 3 Br pz 215 0.531413 6 Br pz + 119 -0.288893 4 Br pz 311 -0.288893 8 Br pz + 167 -0.242520 5 Br pz 263 -0.242520 7 Br pz + 69 0.148622 3 Br px 213 0.148622 6 Br px + 70 -0.144928 3 Br py 214 -0.144928 6 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657866D+01 Symmetry=eg + MO Center= 3.0D-09, -6.3D-09, -1.1D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.512294 3 Br pz 215 -0.512294 6 Br pz + 119 -0.389059 4 Br pz 311 0.389059 8 Br pz + 117 0.145097 4 Br px 309 -0.145097 8 Br px + 70 -0.141171 3 Br py 214 0.141171 6 Br py + 69 0.139752 3 Br px 213 -0.139752 6 Br px + + Vector 23 Occ=2.000000D+00 E=-5.657866D+01 Symmetry=eg + MO Center= 4.1D-09, 1.9D-09, -1.7D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.520397 5 Br pz 263 -0.520397 7 Br pz + 119 -0.366923 4 Br pz 311 0.366923 8 Br pz + 166 0.195117 5 Br py 262 -0.195117 7 Br py + 71 -0.153474 3 Br pz 215 0.153474 6 Br pz + 117 0.138085 4 Br px 309 -0.138085 8 Br px + + Vector 24 Occ=2.000000D+00 E=-5.657866D+01 Symmetry=a2u + MO Center= -4.2D-16, 5.0D-16, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378201 3 Br pz 119 0.378201 4 Br pz + 167 0.378201 5 Br pz 215 0.378201 6 Br pz + 263 0.378201 7 Br pz 311 0.378201 8 Br pz + 117 -0.141535 4 Br px 166 0.141535 5 Br py + 262 0.141535 7 Br py 309 -0.141535 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657861D+01 Symmetry=eg + MO Center= 2.0D-11, 1.6D-11, 5.4D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404727 3 Br px 70 0.404899 3 Br py + 213 -0.404727 6 Br px 214 -0.404899 6 Br py + 118 0.306466 4 Br py 310 -0.306466 8 Br py + 165 0.247400 5 Br px 261 -0.247400 7 Br px + 117 -0.080418 4 Br px 309 0.080418 8 Br px + + Vector 26 Occ=2.000000D+00 E=-5.657861D+01 Symmetry=eg + MO Center= -1.8D-12, 2.3D-12, -5.3D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.495732 5 Br px 261 0.495732 7 Br px + 118 0.461558 4 Br py 310 -0.461558 8 Br py + 166 0.133740 5 Br py 262 -0.133740 7 Br py + 117 -0.124800 4 Br px 309 0.124800 8 Br px + 69 -0.026368 3 Br px 213 0.026368 6 Br px + + Vector 27 Occ=2.000000D+00 E=-5.657861D+01 Symmetry=eu + MO Center= -1.9D-16, 1.1D-16, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404052 3 Br px 70 0.402776 3 Br py + 213 0.404052 6 Br px 214 0.402776 6 Br py + 118 0.295690 4 Br py 310 0.295690 8 Br py + 165 0.247359 5 Br px 261 0.247359 7 Br px + 117 -0.094812 4 Br px 309 -0.094812 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.657861D+01 Symmetry=eu + MO Center= 5.6D-17, 5.6D-16, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493243 5 Br px 261 -0.493243 7 Br px + 118 0.465878 4 Br py 310 0.465878 8 Br py + 166 0.123707 5 Br py 262 0.123707 7 Br py + 117 -0.114757 4 Br px 309 -0.114757 8 Br px + 71 0.048678 3 Br pz 215 0.048678 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.657861D+01 Symmetry=a2g + MO Center= -1.3D-11, -1.4D-11, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657860D+01 Symmetry=a1u + MO Center= 1.1D-16, 2.2D-16, -3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049154D+01 Symmetry=a1g + MO Center= -8.5D-21, 0.0D+00, -3.4D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430407 1 C s 33 0.430407 2 C s + 1 0.331289 1 C s 32 0.331289 2 C s + 3 0.025024 1 C s 34 0.025024 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049133D+01 Symmetry=a2u + MO Center= -8.8D-18, -4.9D-18, -6.0D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430355 1 C s 33 -0.430355 2 C s + 1 0.331329 1 C s 32 -0.331329 2 C s + 5 0.031253 1 C s 36 -0.031253 2 C s + 4 -0.026181 1 C s 35 0.026181 2 C s + 3 0.025426 1 C s 34 -0.025426 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835695D+00 Symmetry=eu + MO Center= -1.7D-16, 4.2D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341010 3 Br s 209 -0.341010 6 Br s + 66 0.291570 3 Br s 210 -0.291570 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185388 4 Br s 305 0.185388 8 Br s + 114 -0.158510 4 Br s 306 0.158510 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835695D+00 Symmetry=eu + MO Center= -1.5D-09, -3.5D-09, 2.2D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303916 5 Br s 257 0.303916 7 Br s + 113 0.286731 4 Br s 305 -0.286731 8 Br s + 162 -0.259854 5 Br s 258 0.259854 7 Br s + 160 0.258247 5 Br s 256 -0.258247 7 Br s + 114 0.245160 4 Br s 306 -0.245160 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835691D+00 Symmetry=a1g + MO Center= 1.8D-09, 2.0D-09, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206438 3 Br s 114 0.206438 4 Br s + 162 0.206438 5 Br s 210 0.206438 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835689D+00 Symmetry=eg + MO Center= 6.2D-11, 1.5D-11, 4.4D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.299687 3 Br s 209 0.299687 6 Br s + 113 -0.291306 4 Br s 305 -0.291306 8 Br s + 66 0.256649 3 Br s 210 0.256649 6 Br s + 64 -0.254784 3 Br s 208 -0.254784 6 Br s + 114 -0.249472 4 Br s 306 -0.249472 8 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835689D+00 Symmetry=eg + MO Center= -3.7D-10, 1.5D-09, -2.3D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.341210 5 Br s 257 0.341210 7 Br s + 162 0.292209 5 Br s 258 0.292209 7 Br s + 160 -0.290085 5 Br s 256 -0.290085 7 Br s + 113 -0.177863 4 Br s 305 -0.177863 8 Br s + 65 -0.163347 3 Br s 209 -0.163347 6 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835688D+00 Symmetry=a2u + MO Center= -2.2D-16, 1.1D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241366 3 Br s 113 0.241366 4 Br s + 161 0.241366 5 Br s 209 -0.241366 6 Br s + 257 -0.241366 7 Br s 305 -0.241366 8 Br s + 66 0.206632 3 Br s 114 0.206632 4 Br s + 162 0.206632 5 Br s 210 -0.206632 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646588D+00 Symmetry=eu + MO Center= -7.0D-09, 1.2D-08, 1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402199 3 Br px 73 -0.402199 3 Br py + 216 0.402199 6 Br px 217 -0.402199 6 Br py + 120 0.298682 4 Br px 312 0.298682 8 Br px + 169 -0.250734 5 Br py 265 -0.250734 7 Br py + 74 -0.220714 3 Br pz 218 -0.220714 6 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646588D+00 Symmetry=eu + MO Center= 1.1D-16, 0.0D+00, -1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489647 5 Br py 265 0.489647 7 Br py + 120 0.461965 4 Br px 312 0.461965 8 Br px + 170 -0.196704 5 Br pz 266 -0.196704 7 Br pz + 166 -0.192289 5 Br py 262 -0.192289 7 Br py + 122 0.185583 4 Br pz 314 0.185583 8 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646587D+00 Symmetry=eg + MO Center= 4.8D-09, -1.1D-08, -1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.416224 4 Br px 312 -0.416224 8 Br px + 72 0.380403 3 Br px 73 -0.380402 3 Br py + 216 -0.380403 6 Br px 217 0.380402 6 Br py + 74 -0.208747 3 Br pz 218 0.208747 6 Br pz + 122 0.167204 4 Br pz 314 -0.167204 8 Br pz + + Vector 42 Occ=2.000000D+00 E=-6.646587D+00 Symmetry=eg + MO Center= 1.0D-09, 4.3D-10, -4.9D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.540321 5 Br py 265 -0.540321 7 Br py + 120 0.359720 4 Br px 312 -0.359720 8 Br px + 170 -0.217055 5 Br pz 266 0.217055 7 Br pz + 166 -0.212188 5 Br py 262 0.212188 7 Br py + 122 0.144505 4 Br pz 168 0.144779 5 Br px + + Vector 43 Occ=2.000000D+00 E=-6.646586D+00 Symmetry=a1g + MO Center= 1.2D-09, -1.1D-09, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388972 4 Br px 169 -0.388972 5 Br py + 265 0.388972 7 Br py 312 -0.388972 8 Br px + 72 -0.284747 3 Br px 73 0.284747 3 Br py + 216 0.284747 6 Br px 217 -0.284747 6 Br py + 74 0.156275 3 Br pz 122 0.156275 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646586D+00 Symmetry=a2u + MO Center= 8.8D-12, -4.2D-12, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.388996 4 Br px 169 -0.388996 5 Br py + 265 -0.388996 7 Br py 312 0.388996 8 Br px + 72 -0.284765 3 Br px 73 0.284765 3 Br py + 216 -0.284765 6 Br px 217 0.284765 6 Br py + 74 0.156280 3 Br pz 122 0.156280 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633633D+00 Symmetry=eu + MO Center= 8.3D-17, 3.2D-16, 8.3D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.569240 3 Br pz 218 0.569240 6 Br pz + 122 -0.309460 4 Br pz 314 -0.309460 8 Br pz + 170 -0.259780 5 Br pz 266 -0.259780 7 Br pz + 71 -0.223476 3 Br pz 215 -0.223476 6 Br pz + 72 0.156254 3 Br px 73 -0.156195 3 Br py + + Vector 46 Occ=2.000000D+00 E=-6.633633D+00 Symmetry=eu + MO Center= -2.8D-16, 1.1D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.507317 5 Br pz 266 -0.507317 7 Br pz + 122 0.478635 4 Br pz 314 0.478635 8 Br pz + 167 0.199166 5 Br pz 263 0.199166 7 Br pz + 169 -0.190095 5 Br py 265 -0.190095 7 Br py + 119 -0.187906 4 Br pz 311 -0.187906 8 Br pz + + Vector 47 Occ=2.000000D+00 E=-6.633633D+00 Symmetry=eg + MO Center= -2.5D-16, 1.7D-16, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.530436 5 Br pz 266 -0.530436 7 Br pz + 122 -0.445902 4 Br pz 314 0.445902 8 Br pz + 167 -0.208239 5 Br pz 263 0.208239 7 Br pz + 169 0.198617 5 Br py 265 -0.198617 7 Br py + 119 0.175053 4 Br pz 311 -0.175053 8 Br pz + + Vector 48 Occ=2.000000D+00 E=-6.633633D+00 Symmetry=eg + MO Center= 2.5D-16, -6.9D-16, -1.7D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.563689 3 Br pz 218 -0.563689 6 Br pz + 122 -0.355054 4 Br pz 314 0.355054 8 Br pz + 71 -0.221294 3 Br pz 215 0.221294 6 Br pz + 170 -0.208635 5 Br pz 266 0.208635 7 Br pz + 72 0.154862 3 Br px 73 -0.154452 3 Br py + + Vector 49 Occ=2.000000D+00 E=-6.633632D+00 Symmetry=a1g + MO Center= -2.3D-14, -1.9D-14, -1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.402999 3 Br pz 122 0.402999 4 Br pz + 170 0.402999 5 Br pz 218 -0.402999 6 Br pz + 266 -0.402999 7 Br pz 314 -0.402999 8 Br pz + 71 -0.158214 3 Br pz 119 -0.158214 4 Br pz + 167 -0.158214 5 Br pz 215 0.158214 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633631D+00 Symmetry=a2u + MO Center= -5.6D-17, -1.9D-16, 1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403046 3 Br pz 122 0.403046 4 Br pz + 170 0.403046 5 Br pz 218 0.403046 6 Br pz + 266 0.403046 7 Br pz 314 0.403046 8 Br pz + 71 -0.158228 3 Br pz 119 -0.158228 4 Br pz + 167 -0.158228 5 Br pz 215 -0.158228 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633470D+00 Symmetry=a2g + MO Center= 1.4D-16, -2.5D-16, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633470D+00 Symmetry=a1u + MO Center= 4.2D-16, 2.5D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633469D+00 Symmetry=eu + MO Center= -4.5D-09, 1.1D-08, -1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525684 5 Br px 264 -0.525684 7 Br px + 121 0.495983 4 Br py 313 0.495983 8 Br py + 165 0.206374 5 Br px 261 0.206374 7 Br px + 118 -0.194714 4 Br py 310 -0.194714 8 Br py + 169 0.140723 5 Br py 265 0.140723 7 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633469D+00 Symmetry=eu + MO Center= 1.9D-14, 2.2D-14, -6.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431786 3 Br px 73 0.431766 3 Br py + 216 0.431786 6 Br px 217 0.431766 6 Br py + 121 0.320575 4 Br py 313 0.320575 8 Br py + 168 0.269116 5 Br px 264 0.269116 7 Br px + 69 -0.169511 3 Br px 70 -0.169503 3 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633469D+00 Symmetry=eg + MO Center= 2.5D-09, -1.2D-08, 1.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.590564 5 Br px 264 -0.590564 7 Br px + 121 -0.295550 4 Br py 313 0.295550 8 Br py + 165 -0.231844 5 Br px 261 0.231844 7 Br px + 72 0.215657 3 Br px 73 0.216500 3 Br py + 216 -0.215657 6 Br px 217 -0.216500 6 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633469D+00 Symmetry=eg + MO Center= 2.0D-09, 4.2D-10, 1.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.511289 4 Br py 313 -0.511289 8 Br py + 72 0.374694 3 Br px 73 0.374207 3 Br py + 216 -0.374694 6 Br px 217 -0.374207 6 Br py + 118 -0.200722 4 Br py 310 0.200722 8 Br py + 69 -0.147098 3 Br px 70 -0.146906 3 Br py + + Vector 57 Occ=2.000000D+00 E=-2.727877D+00 Symmetry=a1g + MO Center= -1.7D-16, -1.1D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278177 3 Br d -2 228 0.278177 6 Br d -2 + 136 -0.240908 4 Br d 2 184 0.240908 5 Br d 2 + 280 0.240908 7 Br d 2 328 -0.240908 8 Br d 2 + 135 0.209143 4 Br d 1 181 0.209143 5 Br d -1 + 277 0.209143 7 Br d -1 327 0.209143 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727877D+00 Symmetry=a2u + MO Center= -2.8D-16, 4.2D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278316 3 Br d -2 228 -0.278316 6 Br d -2 + 136 -0.241028 4 Br d 2 184 0.241028 5 Br d 2 + 280 -0.241028 7 Br d 2 328 0.241028 8 Br d 2 + 135 0.208795 4 Br d 1 181 0.208795 5 Br d -1 + 277 -0.208795 7 Br d -1 327 -0.208795 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727846D+00 Symmetry=eg + MO Center= -2.2D-16, 3.5D-16, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.356473 3 Br d -2 228 0.356473 6 Br d -2 + 136 0.277530 4 Br d 2 328 0.277530 8 Br d 2 + 135 -0.242860 4 Br d 1 327 -0.242860 8 Br d 1 + 85 -0.197605 3 Br d -1 87 -0.197271 3 Br d 1 + 229 -0.197605 6 Br d -1 231 -0.197271 6 Br d 1 + + Vector 60 Occ=2.000000D+00 E=-2.727846D+00 Symmetry=eg + MO Center= -4.2D-17, 0.0D+00, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.338874 5 Br d 2 280 0.338874 7 Br d 2 + 181 0.295991 5 Br d -1 277 0.295991 7 Br d -1 + 136 0.196707 4 Br d 2 328 0.196707 8 Br d 2 + 180 -0.195449 5 Br d -2 276 -0.195449 7 Br d -2 + 135 -0.171283 4 Br d 1 327 -0.171283 8 Br d 1 + + Vector 61 Occ=2.000000D+00 E=-2.727845D+00 Symmetry=eu + MO Center= 5.6D-17, 2.8D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.303238 5 Br d 2 280 -0.303238 7 Br d 2 + 136 0.286237 4 Br d 2 328 -0.286237 8 Br d 2 + 181 0.264501 5 Br d -1 277 -0.264501 7 Br d -1 + 135 -0.249595 4 Br d 1 327 0.249595 8 Br d 1 + 180 -0.174042 5 Br d -2 276 0.174042 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727845D+00 Symmetry=eu + MO Center= -5.6D-17, 0.0D+00, 1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.392330 3 Br d -2 228 -0.392330 6 Br d -2 + 85 -0.217234 3 Br d -1 87 -0.217188 3 Br d 1 + 229 0.217234 6 Br d -1 231 0.217188 6 Br d 1 + 136 0.183857 4 Br d 2 328 -0.183857 8 Br d 2 + 86 0.160746 3 Br d 0 135 -0.161139 4 Br d 1 + + Vector 63 Occ=2.000000D+00 E=-2.724142D+00 Symmetry=a1g + MO Center= -5.2D-09, -6.5D-09, -1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.264796 4 Br d 1 181 0.264796 5 Br d -1 + 277 0.264796 7 Br d -1 327 0.264796 8 Br d 1 + 86 -0.216709 3 Br d 0 134 -0.216709 4 Br d 0 + 182 -0.216709 5 Br d 0 230 -0.216709 6 Br d 0 + 278 -0.216709 7 Br d 0 326 -0.216709 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724135D+00 Symmetry=a2u + MO Center= -1.3D-08, -3.1D-09, 1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265119 4 Br d 1 181 0.265119 5 Br d -1 + 277 -0.265119 7 Br d -1 327 -0.265119 8 Br d 1 + 86 -0.216460 3 Br d 0 134 -0.216460 4 Br d 0 + 182 -0.216460 5 Br d 0 230 0.216460 6 Br d 0 + 278 0.216460 7 Br d 0 326 0.216460 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724125D+00 Symmetry=eu + MO Center= -3.1D-08, 1.7D-08, -5.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.331251 5 Br d -1 277 0.331251 7 Br d -1 + 135 0.312309 4 Br d 1 327 -0.312309 8 Br d 1 + 182 0.273037 5 Br d 0 278 -0.273037 7 Br d 0 + 134 -0.257606 4 Br d 0 326 0.257606 8 Br d 0 + 184 0.140836 5 Br d 2 280 -0.140836 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724125D+00 Symmetry=eu + MO Center= -3.6D-10, 3.3D-10, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.306367 3 Br d 0 230 -0.306367 6 Br d 0 + 85 0.272558 3 Br d -1 87 0.273096 3 Br d 1 + 229 -0.272558 6 Br d -1 231 -0.273096 6 Br d 1 + 135 0.204245 4 Br d 1 327 -0.204245 8 Br d 1 + 84 0.176461 3 Br d -2 228 -0.176461 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724121D+00 Symmetry=eg + MO Center= 4.8D-08, -1.0D-08, 5.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.370781 4 Br d 1 327 0.370781 8 Br d 1 + 134 -0.305046 4 Br d 0 326 -0.305046 8 Br d 0 + 181 -0.205596 5 Br d -1 277 -0.205596 7 Br d -1 + 182 0.171867 5 Br d 0 278 0.171867 7 Br d 0 + 136 0.153742 4 Br d 2 328 0.153742 8 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.724121D+00 Symmetry=eg + MO Center= 1.7D-09, 1.9D-09, -2.7D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.310150 5 Br d -1 277 0.310150 7 Br d -1 + 86 0.275346 3 Br d 0 230 0.275346 6 Br d 0 + 182 -0.253009 5 Br d 0 278 -0.253009 7 Br d 0 + 85 0.250213 3 Br d -1 229 0.250213 6 Br d -1 + 87 0.240201 3 Br d 1 231 0.240201 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.724002D+00 Symmetry=eu + MO Center= 1.2D-11, -2.6D-13, 5.4D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374609 5 Br d -2 276 -0.374609 7 Br d -2 + 132 0.352931 4 Br d -2 324 -0.352931 8 Br d -2 + 184 0.220975 5 Br d 2 280 -0.220975 7 Br d 2 + 136 -0.209356 4 Br d 2 328 0.209356 8 Br d 2 + 183 0.164419 5 Br d 1 279 -0.164419 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.724002D+00 Symmetry=eu + MO Center= 1.0D-11, 8.6D-12, -1.4D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.487996 3 Br d 2 232 -0.487996 6 Br d 2 + 132 -0.233491 4 Br d -2 324 0.233491 8 Br d -2 + 180 0.196840 5 Br d -2 276 -0.196840 7 Br d -2 + 87 0.134146 3 Br d 1 231 -0.134146 6 Br d 1 + 85 -0.133091 3 Br d -1 229 0.133091 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.724001D+00 Symmetry=eg + MO Center= 1.8D-12, 3.1D-12, -1.1D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.420663 4 Br d -2 324 0.420663 8 Br d -2 + 136 -0.244044 4 Br d 2 328 -0.244044 8 Br d 2 + 180 0.225623 5 Br d -2 276 0.225623 7 Br d -2 + 88 -0.217689 3 Br d 2 232 -0.217689 6 Br d 2 + 133 0.182440 4 Br d -1 325 0.182440 8 Br d -1 + + Vector 72 Occ=2.000000D+00 E=-2.724001D+00 Symmetry=eg + MO Center= 1.7D-11, -8.3D-13, 4.8D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.435878 3 Br d 2 232 0.435878 6 Br d 2 + 180 0.356650 5 Br d -2 276 0.356650 7 Br d -2 + 184 0.195192 5 Br d 2 280 0.195192 7 Br d 2 + 183 0.147475 5 Br d 1 279 0.147475 7 Br d 1 + 85 -0.129523 3 Br d -1 229 -0.129523 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723976D+00 Symmetry=a1u + MO Center= 1.2D-11, 1.7D-12, -7.1D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345702 3 Br d 2 232 -0.345702 6 Br d 2 + 132 0.299387 4 Br d -2 180 -0.299387 5 Br d -2 + 276 0.299387 7 Br d -2 324 -0.299387 8 Br d -2 + 136 -0.172851 4 Br d 2 184 -0.172851 5 Br d 2 + 280 0.172851 7 Br d 2 328 0.172851 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723973D+00 Symmetry=a2g + MO Center= 8.7D-13, -7.9D-13, 7.1D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345742 3 Br d 2 232 0.345742 6 Br d 2 + 132 0.299422 4 Br d -2 180 -0.299422 5 Br d -2 + 276 -0.299422 7 Br d -2 324 0.299422 8 Br d -2 + 136 -0.172871 4 Br d 2 184 -0.172871 5 Br d 2 + 280 -0.172871 7 Br d 2 328 -0.172871 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713284D+00 Symmetry=eu + MO Center= 2.8D-16, 2.8D-16, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410745 5 Br d 1 279 -0.410745 7 Br d 1 + 133 0.386525 4 Br d -1 325 -0.386525 8 Br d -1 + 180 -0.131943 5 Br d -2 276 0.131943 7 Br d -2 + 181 0.124579 5 Br d -1 277 -0.124579 7 Br d -1 + 132 -0.121490 4 Br d -2 324 0.121490 8 Br d -2 + + Vector 76 Occ=2.000000D+00 E=-2.713284D+00 Symmetry=eu + MO Center= 7.5D-16, -4.2D-17, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341429 3 Br d -1 229 -0.341429 6 Br d -1 + 87 -0.339229 3 Br d 1 231 0.339229 6 Br d 1 + 133 0.259510 4 Br d -1 325 -0.259510 8 Br d -1 + 183 -0.219170 5 Br d 1 279 0.219170 7 Br d 1 + 88 0.186354 3 Br d 2 232 -0.186354 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713284D+00 Symmetry=eg + MO Center= 5.6D-16, -8.3D-17, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.464658 4 Br d -1 325 0.464658 8 Br d -1 + 183 0.299653 5 Br d 1 279 0.299653 7 Br d 1 + 132 -0.159977 4 Br d -2 324 -0.159977 8 Br d -2 + 85 0.126422 3 Br d -1 135 0.126298 4 Br d 1 + 229 0.126422 6 Br d -1 327 0.126298 8 Br d 1 + + Vector 78 Occ=2.000000D+00 E=-2.713284D+00 Symmetry=eg + MO Center= -2.2D-16, -5.6D-17, -1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.364571 5 Br d 1 279 0.364571 7 Br d 1 + 87 0.326595 3 Br d 1 231 0.326595 6 Br d 1 + 85 -0.321579 3 Br d -1 229 -0.321579 6 Br d -1 + 88 -0.177480 3 Br d 2 232 -0.177480 6 Br d 2 + 180 -0.131655 5 Br d -2 276 -0.131655 7 Br d -2 + + Vector 79 Occ=2.000000D+00 E=-2.713283D+00 Symmetry=a1u + MO Center= 5.6D-17, -1.9D-16, -6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334149 4 Br d -1 183 -0.334149 5 Br d 1 + 279 0.334149 7 Br d 1 325 -0.334149 8 Br d -1 + 85 -0.244614 3 Br d -1 87 0.244614 3 Br d 1 + 229 0.244614 6 Br d -1 231 -0.244614 6 Br d 1 + 88 -0.134319 3 Br d 2 232 0.134319 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713280D+00 Symmetry=a2g + MO Center= -1.2D-09, -3.3D-10, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334180 4 Br d -1 183 -0.334180 5 Br d 1 + 279 -0.334180 7 Br d 1 325 0.334180 8 Br d -1 + 85 -0.244637 3 Br d -1 87 0.244637 3 Br d 1 + 229 -0.244637 6 Br d -1 231 0.244637 6 Br d 1 + 88 -0.134206 3 Br d 2 232 -0.134206 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713278D+00 Symmetry=a2u + MO Center= -3.1D-16, 8.3D-17, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278428 3 Br d 0 134 0.278428 4 Br d 0 + 182 0.278428 5 Br d 0 230 -0.278428 6 Br d 0 + 278 -0.278428 7 Br d 0 326 -0.278428 8 Br d 0 + 84 -0.211537 3 Br d -2 228 0.211537 6 Br d -2 + 136 0.183196 4 Br d 2 184 -0.183196 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713277D+00 Symmetry=a1g + MO Center= 1.7D-16, -2.8D-16, 5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278393 3 Br d 0 134 0.278393 4 Br d 0 + 182 0.278393 5 Br d 0 230 0.278393 6 Br d 0 + 278 0.278393 7 Br d 0 326 0.278393 8 Br d 0 + 84 -0.211541 3 Br d -2 228 -0.211541 6 Br d -2 + 136 0.183200 4 Br d 2 184 -0.183200 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713276D+00 Symmetry=eu + MO Center= 5.2D-10, -4.7D-10, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.345190 5 Br d 0 278 0.345190 7 Br d 0 + 134 0.325602 4 Br d 0 326 -0.325602 8 Br d 0 + 184 0.234531 5 Br d 2 280 -0.234531 7 Br d 2 + 136 0.223097 4 Br d 2 328 -0.223097 8 Br d 2 + 181 -0.158964 5 Br d -1 277 0.158964 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713276D+00 Symmetry=eu + MO Center= 7.2D-10, 7.9D-10, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.387282 3 Br d 0 230 -0.387282 6 Br d 0 + 84 -0.294075 3 Br d -2 228 0.294075 6 Br d -2 + 134 -0.210605 4 Br d 0 326 0.210605 8 Br d 0 + 182 -0.176677 5 Br d 0 278 0.176677 7 Br d 0 + 85 -0.125351 3 Br d -1 229 0.125351 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713275D+00 Symmetry=eg + MO Center= -2.2D-16, -1.8D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.393061 4 Br d 0 326 0.393061 8 Br d 0 + 136 0.258390 4 Br d 2 328 0.258390 8 Br d 2 + 86 -0.201933 3 Br d 0 230 -0.201933 6 Br d 0 + 182 -0.191129 5 Br d 0 278 -0.191129 7 Br d 0 + 135 0.169465 4 Br d 1 327 0.169465 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713275D+00 Symmetry=eg + MO Center= 6.5D-16, -5.6D-17, -5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.343520 5 Br d 0 278 -0.343520 7 Br d 0 + 86 0.337282 3 Br d 0 230 0.337282 6 Br d 0 + 84 -0.256112 3 Br d -2 228 -0.256112 6 Br d -2 + 184 0.223139 5 Br d 2 280 0.223139 7 Br d 2 + 181 -0.144598 5 Br d -1 277 -0.144598 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.607829D-01 Symmetry=a1g + MO Center= 1.4D-17, -2.8D-17, 8.3D-17, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.233065 1 C s 35 0.233065 2 C s + 3 0.176685 1 C s 34 0.176685 2 C s + 67 0.166543 3 Br s 115 0.166543 4 Br s + 163 0.166543 5 Br s 211 0.166543 6 Br s + 259 0.166543 7 Br s 307 0.166543 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.859979D-01 Symmetry=a2u + MO Center= 5.6D-17, -2.8D-17, 0.0D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.229866 3 Br s 115 0.229866 4 Br s + 163 0.229866 5 Br s 211 -0.229866 6 Br s + 259 -0.229866 7 Br s 307 -0.229866 8 Br s + 4 0.179231 1 C s 35 -0.179231 2 C s + 68 0.175109 3 Br s 116 0.175109 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.300929D-01 Symmetry=eu + MO Center= -4.6D-15, 1.3D-14, 3.1D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382550 3 Br s 211 -0.382550 6 Br s + 68 0.282950 3 Br s 212 -0.282950 6 Br s + 66 -0.229658 3 Br s 210 0.229658 6 Br s + 115 -0.207964 4 Br s 307 0.207964 8 Br s + 163 -0.174586 5 Br s 259 0.174586 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.300929D-01 Symmetry=eu + MO Center= -8.3D-17, 0.0D+00, 3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340933 5 Br s 259 0.340933 7 Br s + 115 0.321663 4 Br s 307 -0.321663 8 Br s + 164 -0.252168 5 Br s 260 0.252168 7 Br s + 116 0.237915 4 Br s 308 -0.237915 8 Br s + 162 0.204674 5 Br s 258 -0.204674 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.101295D-01 Symmetry=eg + MO Center= -3.2D-15, -3.2D-15, 3.3D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.404576 4 Br s 307 0.404576 8 Br s + 116 0.300250 4 Br s 308 0.300250 8 Br s + 114 -0.241450 4 Br s 306 -0.241450 8 Br s + 163 -0.224409 5 Br s 259 -0.224409 7 Br s + 67 -0.180167 3 Br s 211 -0.180167 6 Br s + + Vector 92 Occ=2.000000D+00 E=-8.101295D-01 Symmetry=eg + MO Center= 1.9D-14, -2.4D-14, -2.1D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.363144 3 Br s 211 0.363144 6 Br s + 163 -0.337602 5 Br s 259 -0.337602 7 Br s + 68 0.269502 3 Br s 212 0.269502 6 Br s + 164 -0.250546 5 Br s 260 -0.250546 7 Br s + 66 -0.216724 3 Br s 210 -0.216724 6 Br s + + Vector 93 Occ=2.000000D+00 E=-7.189653D-01 Symmetry=a1g + MO Center= -2.6D-15, 2.6D-15, 6.2D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.218579 3 Br s 115 -0.218579 4 Br s + 163 -0.218579 5 Br s 211 -0.218579 6 Br s + 259 -0.218579 7 Br s 307 -0.218579 8 Br s + 4 0.208284 1 C s 35 0.208284 2 C s + 3 0.165529 1 C s 34 0.165529 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.918275D-01 Symmetry=a2u + MO Center= -6.5D-15, 2.0D-14, -3.0D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289498 1 C s 35 -0.289498 2 C s + 67 -0.174231 3 Br s 115 -0.174231 4 Br s + 163 -0.174231 5 Br s 211 0.174231 6 Br s + 259 0.174231 7 Br s 307 0.174231 8 Br s + 3 0.172468 1 C s 34 -0.172468 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.067692D-01 Symmetry=a1g + MO Center= 3.4D-14, 6.3D-14, 2.1D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.231767 1 C pz 39 -0.231767 2 C pz + 11 0.193330 1 C pz 42 -0.193330 2 C pz + 126 -0.122629 4 Br px 175 0.122629 5 Br py + 271 -0.122629 7 Br py 318 0.122629 8 Br px + 4 0.102662 1 C s 35 0.102662 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.018012D-01 Symmetry=eu + MO Center= 1.2D-14, -1.1D-14, -5.6D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150374 3 Br s 211 -0.150374 6 Br s + 6 0.143962 1 C px 37 0.143962 2 C px + 68 0.132230 3 Br s 212 -0.132230 6 Br s + 7 -0.130193 1 C py 38 -0.130193 2 C py + 9 0.127080 1 C px 40 0.127080 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.018012D-01 Symmetry=eu + MO Center= -5.1D-14, -5.6D-14, -2.2D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.143962 1 C py 38 0.143962 2 C py + 175 -0.144450 5 Br py 271 -0.144450 7 Br py + 126 -0.138518 4 Br px 318 -0.138518 8 Br px + 163 0.134004 5 Br s 259 -0.134004 7 Br s + 6 0.130193 1 C px 37 0.130193 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.380752D-01 Symmetry=eg + MO Center= 1.3D-16, 1.4D-14, -7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.168115 3 Br px 222 -0.168115 6 Br px + 7 0.166815 1 C py 38 -0.166815 2 C py + 10 0.153331 1 C py 41 -0.153331 2 C py + 175 -0.151467 5 Br py 271 0.151467 7 Br py + 127 0.127142 4 Br py 319 -0.127142 8 Br py + + Vector 99 Occ=2.000000D+00 E=-4.380752D-01 Symmetry=eg + MO Center= 4.4D-16, -4.2D-16, 5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 0.189139 4 Br px 318 -0.189139 8 Br px + 6 -0.166815 1 C px 37 0.166815 2 C px + 9 -0.153331 1 C px 40 0.153331 2 C px + 79 -0.153595 3 Br py 223 0.153595 6 Br py + 120 -0.141368 4 Br px 312 0.141368 8 Br px + + Vector 100 Occ=2.000000D+00 E=-3.625549D-01 Symmetry=eg + MO Center= 2.2D-15, 2.6D-14, -1.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.198279 5 Br px 270 -0.198279 7 Br px + 128 0.182907 4 Br pz 320 -0.182907 8 Br pz + 78 0.142182 3 Br px 222 -0.142182 6 Br px + 80 -0.140000 3 Br pz 224 0.140000 6 Br pz + 168 -0.137769 5 Br px 264 0.137769 7 Br px + + Vector 101 Occ=2.000000D+00 E=-3.625549D-01 Symmetry=eg + MO Center= 1.1D-16, 4.8D-15, -5.6D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.196106 4 Br py 319 -0.196106 8 Br py + 176 -0.186431 5 Br pz 272 0.186431 7 Br pz + 79 0.146526 3 Br py 223 -0.146526 6 Br py + 121 -0.136317 4 Br py 313 0.136317 8 Br py + 80 0.130374 3 Br pz 224 -0.130374 6 Br pz + + Vector 102 Occ=2.000000D+00 E=-3.448910D-01 Symmetry=a1g + MO Center= 0.0D+00, -1.9D-16, 0.0D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193782 3 Br pz 128 0.193782 4 Br pz + 176 0.193782 5 Br pz 224 -0.193782 6 Br pz + 272 -0.193782 7 Br pz 320 -0.193782 8 Br pz + 8 -0.138801 1 C pz 39 0.138801 2 C pz + 74 -0.136198 3 Br pz 122 -0.136198 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.401410D-01 Symmetry=a2u + MO Center= 3.6D-14, 3.7D-14, 2.1D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204512 3 Br pz 128 0.204512 4 Br pz + 176 0.204512 5 Br pz 224 0.204512 6 Br pz + 272 0.204512 7 Br pz 320 0.204512 8 Br pz + 74 -0.141630 3 Br pz 122 -0.141630 4 Br pz + 170 -0.141630 5 Br pz 218 -0.141630 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.381807D-01 Symmetry=eu + MO Center= 1.8D-14, 1.7D-14, 2.0D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.257315 3 Br pz 224 0.257315 6 Br pz + 74 -0.176786 3 Br pz 218 -0.176786 6 Br pz + 77 0.162678 3 Br pz 221 0.162678 6 Br pz + 83 0.146579 3 Br pz 227 0.146579 6 Br pz + 128 -0.142168 4 Br pz 320 -0.142168 8 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.381807D-01 Symmetry=eu + MO Center= 3.2D-14, 4.7D-14, -1.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.230641 5 Br pz 272 -0.230641 7 Br pz + 128 0.215041 4 Br pz 320 0.215041 8 Br pz + 170 0.158461 5 Br pz 266 0.158461 7 Br pz + 122 -0.147742 4 Br pz 314 -0.147742 8 Br pz + 173 -0.145815 5 Br pz 269 -0.145815 7 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.343517D-01 Symmetry=eu + MO Center= -4.8D-14, -8.7D-15, 4.3D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.192826 3 Br py 223 0.192826 6 Br py + 78 0.183440 3 Br px 222 0.183440 6 Br px + 127 0.168364 4 Br py 319 0.168364 8 Br py + 174 0.147637 5 Br px 270 0.147637 7 Br px + 73 -0.134501 3 Br py 217 -0.134501 6 Br py + + Vector 107 Occ=2.000000D+00 E=-3.343517D-01 Symmetry=eu + MO Center= 4.0D-15, -2.3D-14, 2.6D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.213496 5 Br px 270 -0.213496 7 Br px + 127 0.197563 4 Br py 319 0.197563 8 Br py + 168 0.148770 5 Br px 264 0.148770 7 Br px + 121 -0.137638 4 Br py 171 -0.137817 5 Br px + 267 -0.137817 7 Br px 313 -0.137638 8 Br py + + Vector 108 Occ=2.000000D+00 E=-3.146367D-01 Symmetry=a1u + MO Center= -3.8D-14, 5.0D-14, -6.0D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219318 4 Br py 174 0.219318 5 Br px + 270 0.219318 7 Br px 319 0.219318 8 Br py + 78 -0.160552 3 Br px 79 -0.160552 3 Br py + 222 -0.160552 6 Br px 223 -0.160552 6 Br py + 121 -0.149223 4 Br py 168 -0.149223 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.961804D-01 Symmetry=eg + MO Center= 5.4D-15, -7.3D-14, -1.8D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.243523 4 Br pz 320 -0.243523 8 Br pz + 122 -0.165559 4 Br pz 314 0.165559 8 Br pz + 174 -0.158740 5 Br px 270 0.158740 7 Br px + 78 -0.157761 3 Br px 222 0.157761 6 Br px + 126 -0.156240 4 Br px 318 0.156240 8 Br px + + Vector 110 Occ=2.000000D+00 E=-2.961804D-01 Symmetry=eg + MO Center= 1.1D-14, -9.2D-14, 4.9D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.227702 5 Br pz 272 -0.227702 7 Br pz + 80 -0.194093 3 Br pz 224 0.194093 6 Br pz + 127 0.158920 4 Br py 319 -0.158920 8 Br py + 79 0.157400 3 Br py 223 -0.157400 6 Br py + 175 0.156421 5 Br py 271 -0.156421 7 Br py + + Vector 111 Occ=2.000000D+00 E=-2.923723D-01 Symmetry=a2g + MO Center= -1.8D-14, -1.0D-15, 6.1D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229419 4 Br py 174 0.229419 5 Br px + 270 -0.229419 7 Br px 319 -0.229419 8 Br py + 78 -0.167946 3 Br px 79 -0.167946 3 Br py + 222 0.167946 6 Br px 223 0.167946 6 Br py + 121 -0.155289 4 Br py 168 -0.155289 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.045348D-02 Symmetry=a1g + MO Center= -1.6D-13, -3.2D-14, -1.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.448610 1 C s 35 0.448610 2 C s + 129 0.204645 4 Br px 178 -0.204645 5 Br py + 274 0.204645 7 Br py 321 -0.204645 8 Br px + 8 0.175685 1 C pz 39 -0.175685 2 C pz + 11 0.166121 1 C pz 14 0.165527 1 C pz + + Vector 113 Occ=0.000000D+00 E=-6.551545D-02 Symmetry=a2u + MO Center= -4.2D-14, -4.2D-14, 1.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.456601 1 C s 35 -0.456601 2 C s + 5 0.417238 1 C s 36 -0.417238 2 C s + 129 0.242768 4 Br px 178 -0.242768 5 Br py + 274 -0.242768 7 Br py 321 0.242768 8 Br px + 3 0.193523 1 C s 34 -0.193523 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.501456D-02 Symmetry=eu + MO Center= 3.1D-14, -6.7D-14, -3.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.259394 3 Br s 212 -0.259394 6 Br s + 13 -0.230783 1 C py 44 -0.230783 2 C py + 81 0.212628 3 Br px 225 0.212628 6 Br px + 7 -0.201987 1 C py 38 -0.201987 2 C py + 10 -0.197292 1 C py 41 -0.197292 2 C py + + Vector 115 Occ=0.000000D+00 E=-5.501456D-02 Symmetry=eu + MO Center= 4.6D-14, 1.0D-13, -1.2D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.269751 4 Br px 321 0.269751 8 Br px + 116 -0.245034 4 Br s 308 0.245034 8 Br s + 178 0.232935 5 Br py 274 0.232935 7 Br py + 12 0.230783 1 C px 43 0.230783 2 C px + 164 0.204250 5 Br s 260 -0.204250 7 Br s + + Vector 116 Occ=0.000000D+00 E= 1.006439D-02 Symmetry=eg + MO Center= 1.0D-13, 2.4D-14, 9.1D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.719652 1 C px 43 -0.719652 2 C px + 116 -0.470671 4 Br s 308 -0.470671 8 Br s + 129 0.380771 4 Br px 321 -0.380771 8 Br px + 6 0.269993 1 C px 9 0.268977 1 C px + 37 -0.269993 2 C px 40 -0.268977 2 C px + + Vector 117 Occ=0.000000D+00 E= 1.006439D-02 Symmetry=eg + MO Center= -9.1D-14, 6.8D-15, 3.6D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.719652 1 C py 44 -0.719652 2 C py + 68 -0.419167 3 Br s 212 -0.419167 6 Br s + 164 0.396058 5 Br s 260 0.396058 7 Br s + 81 -0.306980 3 Br px 225 0.306980 6 Br px + 178 0.292251 5 Br py 274 -0.292251 7 Br py + + Vector 118 Occ=0.000000D+00 E= 8.065368D-02 Symmetry=a2u + MO Center= -9.0D-14, -2.9D-14, -8.8D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.481625 1 C s 36 -5.481625 2 C s + 14 -3.030273 1 C pz 45 -3.030273 2 C pz + 83 0.331297 3 Br pz 131 0.331297 4 Br pz + 179 0.331297 5 Br pz 227 0.331297 6 Br pz + 275 0.331297 7 Br pz 323 0.331297 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.712048D-02 Symmetry=a1g + MO Center= -7.7D-13, -4.5D-14, -8.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.030249 1 C s 36 3.030249 2 C s + 14 1.039058 1 C pz 45 -1.039058 2 C pz + 68 -0.916218 3 Br s 116 -0.916218 4 Br s + 164 -0.916218 5 Br s 212 -0.916218 6 Br s + 260 -0.916218 7 Br s 308 -0.916218 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511829D-01 Symmetry=eu + MO Center= 3.9D-13, -3.7D-13, -1.9D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.817936 3 Br s 212 -0.817936 6 Br s + 81 0.686660 3 Br px 225 0.686660 6 Br px + 82 -0.668472 3 Br py 226 -0.668472 6 Br py + 12 0.582434 1 C px 43 0.582434 2 C px + 129 0.558801 4 Br px 321 0.558801 8 Br px + + Vector 121 Occ=0.000000D+00 E= 1.511829D-01 Symmetry=eu + MO Center= -2.6D-13, 9.7D-14, -1.9D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.794477 5 Br py 274 0.794477 7 Br py + 129 0.742291 4 Br px 321 0.742291 8 Br px + 164 0.728864 5 Br s 260 -0.728864 7 Br s + 116 -0.687842 4 Br s 308 0.687842 8 Br s + 13 0.582434 1 C py 44 0.582434 2 C py + + Vector 122 Occ=0.000000D+00 E= 1.513840D-01 Symmetry=a2u + MO Center= 2.7D-13, 7.0D-13, 5.9D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.295339 1 C s 36 -3.295339 2 C s + 68 -0.614566 3 Br s 116 -0.614566 4 Br s + 164 -0.614566 5 Br s 212 0.614566 6 Br s + 260 0.614566 7 Br s 308 0.614566 8 Br s + 83 0.531243 3 Br pz 131 0.531243 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.730219D-01 Symmetry=eg + MO Center= 1.2D-13, -5.3D-14, -5.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.486259 1 C py 44 -1.486259 2 C py + 12 -0.941953 1 C px 43 0.941953 2 C px + 68 -0.936031 3 Br s 212 -0.936031 6 Br s + 81 -0.671035 3 Br px 225 0.671035 6 Br px + 164 0.649725 5 Br s 260 0.649725 7 Br s + + Vector 124 Occ=0.000000D+00 E= 1.730219D-01 Symmetry=eg + MO Center= -4.6D-13, -5.5D-13, 1.3D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.486259 1 C px 43 -1.486259 2 C px + 13 0.941953 1 C py 44 -0.941953 2 C py + 116 -0.915536 4 Br s 308 -0.915536 8 Br s + 129 0.863157 4 Br px 321 -0.863157 8 Br px + 164 0.705717 5 Br s 260 0.705717 7 Br s + + Vector 125 Occ=0.000000D+00 E= 1.934059D-01 Symmetry=a1g + MO Center= -2.1D-13, -1.1D-13, -1.1D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.593781 1 C pz 45 -1.593781 2 C pz + 5 -0.921062 1 C s 36 -0.921062 2 C s + 4 0.854153 1 C s 35 0.854153 2 C s + 83 -0.671460 3 Br pz 131 -0.671460 4 Br pz + 179 -0.671460 5 Br pz 227 0.671460 6 Br pz + + Vector 126 Occ=0.000000D+00 E= 1.934105D-01 Symmetry=eg + MO Center= -3.6D-11, -2.8D-11, -5.1D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.636295 1 C px 43 -1.636295 2 C px + 13 1.262897 1 C py 44 -1.262897 2 C py + 116 -0.656233 4 Br s 308 -0.656233 8 Br s + 164 0.565394 5 Br s 260 0.565394 7 Br s + 81 -0.413258 3 Br px 225 0.413258 6 Br px + + Vector 127 Occ=0.000000D+00 E= 1.934105D-01 Symmetry=eg + MO Center= -2.8D-11, 3.6D-11, -6.2D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.636295 1 C py 44 -1.636295 2 C py + 12 -1.262897 1 C px 43 1.262897 2 C px + 68 -0.705307 3 Br s 212 -0.705307 6 Br s + 130 -0.507035 4 Br py 322 0.507035 8 Br py + 164 0.431322 5 Br s 177 0.430816 5 Br px + + Vector 128 Occ=0.000000D+00 E= 1.934588D-01 Symmetry=a2u + MO Center= 6.4D-11, -8.4D-12, 1.1D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.256829 1 C s 36 -6.256829 2 C s + 14 -2.076931 1 C pz 45 -2.076931 2 C pz + 4 -1.008555 1 C s 35 1.008555 2 C s + 68 -0.367342 3 Br s 116 -0.367342 4 Br s + 164 -0.367342 5 Br s 212 0.367342 6 Br s + + Vector 129 Occ=0.000000D+00 E= 2.115163D-01 Symmetry=eu + MO Center= 4.4D-14, 5.0D-14, -3.0D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.710180 1 C py 44 0.710180 2 C py + 12 0.642320 1 C px 43 0.642320 2 C px + 164 0.416307 5 Br s 260 -0.416307 7 Br s + 116 -0.392867 4 Br s 308 0.392867 8 Br s + 82 -0.287574 3 Br py 226 -0.287574 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.115163D-01 Symmetry=eu + MO Center= -3.4D-14, 6.5D-14, -2.9D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.710180 1 C px 43 0.710180 2 C px + 13 -0.642320 1 C py 44 -0.642320 2 C py + 68 0.467177 3 Br s 212 -0.467177 6 Br s + 177 -0.314685 5 Br px 273 -0.314685 7 Br px + 130 0.290578 4 Br py 322 0.290578 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.262306D-01 Symmetry=a1g + MO Center= -2.7D-13, -2.3D-14, 4.8D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.249639 4 Br px 178 -0.249639 5 Br py + 274 0.249639 7 Br py 321 -0.249639 8 Br px + 83 -0.244196 3 Br pz 131 -0.244196 4 Br pz + 179 -0.244196 5 Br pz 227 0.244196 6 Br pz + 275 0.244196 7 Br pz 323 0.244196 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384737D-01 Symmetry=eg + MO Center= -4.7D-13, -8.3D-14, -5.3D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.416655 1 C px 43 -0.416655 2 C px + 174 -0.370860 5 Br px 270 0.370860 7 Br px + 131 0.347209 4 Br pz 323 -0.347209 8 Br pz + 177 0.331300 5 Br px 273 -0.331300 7 Br px + 128 -0.267748 4 Br pz 320 0.267748 8 Br pz + + Vector 133 Occ=0.000000D+00 E= 2.384737D-01 Symmetry=eg + MO Center= 2.6D-13, -4.5D-14, -1.8D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.416655 1 C py 44 -0.416655 2 C py + 127 -0.396750 4 Br py 319 0.396750 8 Br py + 130 0.343246 4 Br py 322 -0.343246 8 Br py + 179 -0.325965 5 Br pz 275 0.325965 7 Br pz + 83 0.275418 3 Br pz 227 -0.275418 6 Br pz + + Vector 134 Occ=0.000000D+00 E= 2.407453D-01 Symmetry=eu + MO Center= -7.3D-13, -2.4D-13, 6.8D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.480333 1 C px 43 0.480333 2 C px + 13 -0.434261 1 C py 44 -0.434261 2 C py + 177 -0.408562 5 Br px 273 -0.408562 7 Br px + 68 0.397682 3 Br s 212 -0.397682 6 Br s + 130 0.389923 4 Br py 322 0.389923 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.407453D-01 Symmetry=eu + MO Center= -2.5D-13, 8.2D-14, 4.7D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.480333 1 C py 44 0.480333 2 C py + 12 0.434261 1 C px 43 0.434261 2 C px + 164 0.354419 5 Br s 260 -0.354419 7 Br s + 116 -0.334387 4 Br s 308 0.334387 8 Br s + 81 -0.326249 3 Br px 103 0.327596 3 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.518315D-01 Symmetry=eu + MO Center= -7.3D-13, 4.2D-13, -3.5D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.886943 3 Br pz 227 0.886943 6 Br pz + 12 -0.697870 1 C px 43 -0.697870 2 C px + 13 0.630925 1 C py 44 0.630925 2 C py + 68 -0.624266 3 Br s 212 0.624266 6 Br s + 80 -0.498600 3 Br pz 224 -0.498600 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.518315D-01 Symmetry=eu + MO Center= -2.6D-13, -4.7D-13, 2.5D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.790457 5 Br pz 275 0.790457 7 Br pz + 131 -0.745773 4 Br pz 323 -0.745773 8 Br pz + 13 -0.697870 1 C py 44 -0.697870 2 C py + 12 -0.630925 1 C px 43 -0.630925 2 C px + 164 -0.556356 5 Br s 260 0.556356 7 Br s + + Vector 138 Occ=0.000000D+00 E= 2.619265D-01 Symmetry=a1u + MO Center= 2.3D-13, 1.4D-13, -1.2D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.555865 4 Br py 177 0.555865 5 Br px + 273 0.555865 7 Br px 322 0.555865 8 Br py + 81 -0.406921 3 Br px 82 -0.406921 3 Br py + 225 -0.406921 6 Br px 226 -0.406921 6 Br py + 127 -0.396949 4 Br py 174 -0.396949 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.696572D-01 Symmetry=eu + MO Center= -1.6D-14, -3.3D-13, -2.0D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.724561 1 C px 43 0.724561 2 C px + 68 0.720390 3 Br s 177 -0.721865 5 Br px + 212 -0.720390 6 Br s 273 -0.721865 7 Br px + 130 0.698398 4 Br py 322 0.698398 8 Br py + 13 -0.654987 1 C py 44 -0.654987 2 C py + + Vector 140 Occ=0.000000D+00 E= 2.696572D-01 Symmetry=eu + MO Center= 5.8D-14, 1.8D-13, -3.8D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.724561 1 C py 44 0.724561 2 C py + 12 0.654987 1 C px 43 0.654987 2 C px + 164 0.642042 5 Br s 260 -0.642042 7 Br s + 116 -0.605710 4 Br s 308 0.605710 8 Br s + 178 0.600244 5 Br py 274 0.600244 7 Br py + + Vector 141 Occ=0.000000D+00 E= 2.708231D-01 Symmetry=eg + MO Center= -8.5D-13, 5.8D-13, 1.9D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.257109 1 C py 44 -1.257109 2 C py + 68 -0.744788 3 Br s 212 -0.744788 6 Br s + 12 -0.650096 1 C px 43 0.650096 2 C px + 164 0.577682 5 Br s 260 0.577682 7 Br s + 81 -0.491958 3 Br px 225 0.491958 6 Br px + + Vector 142 Occ=0.000000D+00 E= 2.708231D-01 Symmetry=eg + MO Center= 2.1D-12, 1.2D-12, 5.2D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.257109 1 C px 43 -1.257109 2 C px + 116 -0.763528 4 Br s 308 -0.763528 8 Br s + 13 0.650096 1 C py 44 -0.650096 2 C py + 129 0.583272 4 Br px 321 -0.583272 8 Br px + 164 0.526482 5 Br s 260 0.526482 7 Br s + + Vector 143 Occ=0.000000D+00 E= 2.761671D-01 Symmetry=a2u + MO Center= -1.6D-12, -2.4D-12, -1.8D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.977488 1 C s 36 -1.977488 2 C s + 14 1.163546 1 C pz 45 1.163546 2 C pz + 129 0.814208 4 Br px 178 -0.814208 5 Br py + 274 -0.814208 7 Br py 321 0.814208 8 Br px + 4 -0.728950 1 C s 35 0.728950 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.908026D-01 Symmetry=a1u + MO Center= 1.1D-12, 4.2D-13, -2.1D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.351373 4 Br d -1 198 -0.351373 5 Br d 1 + 294 0.351373 7 Br d 1 340 -0.351373 8 Br d -1 + 100 -0.257223 3 Br d -1 102 0.257223 3 Br d 1 + 244 0.257223 6 Br d -1 246 -0.257223 6 Br d 1 + 130 0.253905 4 Br py 177 0.253905 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.964305D-01 Symmetry=eg + MO Center= 2.0D-13, 1.2D-13, 1.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.731993 4 Br pz 323 -0.731993 8 Br pz + 129 -0.548718 4 Br px 321 0.548718 8 Br px + 81 -0.540869 3 Br px 225 0.540869 6 Br px + 177 -0.533870 5 Br px 273 0.533870 7 Br px + 83 -0.513590 3 Br pz 227 0.513590 6 Br pz + + Vector 146 Occ=0.000000D+00 E= 2.964305D-01 Symmetry=eg + MO Center= 4.2D-13, -3.3D-13, -2.8D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.719138 5 Br pz 275 -0.719138 7 Br pz + 83 -0.548712 3 Br pz 178 0.548435 5 Br py + 227 0.548712 6 Br pz 274 -0.548435 7 Br py + 82 0.541436 3 Br py 226 -0.541436 6 Br py + 130 0.533586 4 Br py 322 -0.533586 8 Br py + + Vector 147 Occ=0.000000D+00 E= 3.006558D-01 Symmetry=a2g + MO Center= 3.8D-13, 4.0D-13, 2.0D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.757769 4 Br py 177 0.757769 5 Br px + 273 -0.757769 7 Br px 322 -0.757769 8 Br py + 81 -0.554725 3 Br px 82 -0.554725 3 Br py + 225 0.554725 6 Br px 226 0.554725 6 Br py + 127 -0.443471 4 Br py 174 -0.443471 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.295772D-01 Symmetry=a1g + MO Center= -7.7D-13, -2.6D-13, -1.1D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.424393 1 C pz 45 -0.424393 2 C pz + 129 0.386443 4 Br px 178 -0.386443 5 Br py + 274 0.386443 7 Br py 321 -0.386443 8 Br px + 126 -0.357050 4 Br px 175 0.357050 5 Br py + 271 -0.357050 7 Br py 318 0.357050 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.364096D-01 Symmetry=a1g + MO Center= -1.1D-13, -7.9D-14, -7.5D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.652943 1 C pz 45 -0.652943 2 C pz + 83 -0.436426 3 Br pz 131 -0.436426 4 Br pz + 179 -0.436426 5 Br pz 227 0.436426 6 Br pz + 275 0.436426 7 Br pz 323 0.436426 8 Br pz + 101 0.320275 3 Br d 0 149 0.320275 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.450955D-01 Symmetry=a2u + MO Center= 1.0D-13, 7.0D-14, 1.7D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.230369 1 C pz 45 -3.230369 2 C pz + 5 2.978416 1 C s 36 -2.978416 2 C s + 4 0.565255 1 C s 35 -0.565255 2 C s + 83 0.507999 3 Br pz 131 0.507999 4 Br pz + 179 0.507999 5 Br pz 227 0.507999 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.674649D-01 Symmetry=eu + MO Center= -4.3D-12, 2.1D-12, -6.7D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.304438 5 Br d 2 295 -0.304438 7 Br d 2 + 197 -0.295045 5 Br d 0 293 0.295045 7 Br d 0 + 151 0.287067 4 Br d 2 343 -0.287067 8 Br d 2 + 149 0.277839 4 Br d 0 341 -0.277839 8 Br d 0 + 196 -0.269572 5 Br d -1 292 0.269572 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.674649D-01 Symmetry=eu + MO Center= -7.4D-13, -4.1D-12, -3.3D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392146 3 Br d -2 243 -0.392146 6 Br d -2 + 101 -0.330755 3 Br d 0 245 0.330755 6 Br d 0 + 100 0.218257 3 Br d -1 244 -0.218257 6 Br d -1 + 102 0.214608 3 Br d 1 246 -0.214608 6 Br d 1 + 151 0.182343 4 Br d 2 343 -0.182343 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.752534D-01 Symmetry=eg + MO Center= 5.0D-12, 3.5D-12, 9.8D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.166327 1 C px 43 -1.166327 2 C px + 116 -0.428348 4 Br s 308 -0.428348 8 Br s + 150 -0.393755 4 Br d 1 342 -0.393755 8 Br d 1 + 177 -0.381908 5 Br px 273 0.381908 7 Br px + 131 -0.336000 4 Br pz 323 0.336000 8 Br pz + + Vector 154 Occ=0.000000D+00 E= 3.752534D-01 Symmetry=eg + MO Center= 9.5D-13, -1.3D-12, 3.1D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.166327 1 C py 44 -1.166327 2 C py + 164 0.429173 5 Br s 260 0.429173 7 Br s + 196 0.394256 5 Br d -1 292 0.394256 7 Br d -1 + 130 -0.381122 4 Br py 322 0.381122 8 Br py + 179 0.336647 5 Br pz 275 -0.336647 7 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.426915D-01 Symmetry=a2g + MO Center= -4.9D-13, -2.0D-13, 2.9D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.379784 4 Br d -1 198 -0.379784 5 Br d 1 + 294 -0.379784 7 Br d 1 340 0.379784 8 Br d -1 + 100 -0.278021 3 Br d -1 102 0.278021 3 Br d 1 + 244 -0.278021 6 Br d -1 246 0.278021 6 Br d 1 + 103 -0.222647 3 Br d 2 247 -0.222647 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.778553D-01 Symmetry=eg + MO Center= -2.6D-12, -2.7D-12, -6.4D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.514403 1 C px 43 -0.514403 2 C px + 9 0.506225 1 C px 40 -0.506225 2 C px + 99 -0.478711 3 Br d -2 243 -0.478711 6 Br d -2 + 147 -0.372603 4 Br d -2 339 -0.372603 8 Br d -2 + 195 -0.318839 5 Br d -2 291 -0.318839 7 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.778553D-01 Symmetry=eg + MO Center= -2.0D-12, 4.1D-13, -3.6D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.514403 1 C py 44 -0.514403 2 C py + 10 0.506225 1 C py 41 -0.506225 2 C py + 199 -0.461262 5 Br d 2 295 -0.461262 7 Br d 2 + 151 -0.407499 4 Br d 2 343 -0.407499 8 Br d 2 + 196 -0.390228 5 Br d -1 292 -0.390228 7 Br d -1 + + Vector 158 Occ=0.000000D+00 E= 4.928178D-01 Symmetry=eu + MO Center= 2.1D-12, -1.4D-12, 5.2D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.569980 1 C py 44 0.569980 2 C py + 196 -0.533818 5 Br d -1 292 0.533818 7 Br d -1 + 164 0.521593 5 Br s 260 -0.521593 7 Br s + 12 0.493837 1 C px 43 0.493837 2 C px + 150 0.493055 4 Br d 1 342 -0.493055 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.928178D-01 Symmetry=eu + MO Center= -1.1D-12, 2.7D-12, 4.4D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.578383 3 Br s 212 -0.578383 6 Br s + 12 0.569980 1 C px 43 0.569980 2 C px + 13 -0.493837 1 C py 44 -0.493837 2 C py + 83 -0.458965 3 Br pz 227 -0.458965 6 Br pz + 99 -0.430800 3 Br d -2 100 0.431712 3 Br d -1 + + Vector 160 Occ=0.000000D+00 E= 5.171737D-01 Symmetry=eu + MO Center= 9.1D-14, 2.7D-13, 2.3D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.535985 3 Br pz 227 0.535985 6 Br pz + 130 0.480008 4 Br py 322 0.480008 8 Br py + 177 -0.472774 5 Br px 273 -0.472774 7 Br px + 148 -0.461144 4 Br d -1 340 0.461144 8 Br d -1 + 198 -0.449830 5 Br d 1 294 0.449830 7 Br d 1 + + Vector 161 Occ=0.000000D+00 E= 5.171737D-01 Symmetry=eu + MO Center= -1.0D-13, -3.4D-13, 5.7D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.469748 4 Br pz 323 0.469748 8 Br pz + 179 -0.458605 5 Br pz 275 -0.458605 7 Br pz + 100 -0.387919 3 Br d -1 102 0.388818 3 Br d 1 + 244 0.387919 6 Br d -1 246 -0.388818 6 Br d 1 + 82 0.370676 3 Br py 226 0.370676 6 Br py + + Vector 162 Occ=0.000000D+00 E= 5.357471D-01 Symmetry=a1g + MO Center= 1.2D-12, 5.0D-15, -3.4D-11, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.152677 1 C s 35 2.152677 2 C s + 5 -1.172367 1 C s 36 -1.172367 2 C s + 99 0.417682 3 Br d -2 243 0.417682 6 Br d -2 + 151 -0.361723 4 Br d 2 199 0.361723 5 Br d 2 + 295 0.361723 7 Br d 2 343 -0.361723 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.376765D-01 Symmetry=a2u + MO Center= 1.1D-12, 1.5D-13, 3.4D-11, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.472822 1 C s 35 -1.472822 2 C s + 5 -0.654754 1 C s 36 0.654754 2 C s + 99 0.461299 3 Br d -2 243 -0.461299 6 Br d -2 + 151 -0.399497 4 Br d 2 199 0.399497 5 Br d 2 + 295 -0.399497 7 Br d 2 343 0.399497 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.621888D-01 Symmetry=a1u + MO Center= -7.6D-13, -7.0D-13, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612497 4 Br py 177 0.612497 5 Br px + 273 0.612497 7 Br px 322 0.612497 8 Br py + 103 -0.499736 3 Br d 2 247 0.499736 6 Br d 2 + 81 -0.448379 3 Br px 82 -0.448379 3 Br py + 225 -0.448379 6 Br px 226 -0.448379 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.821512D-01 Symmetry=eg + MO Center= -8.5D-14, 5.0D-13, -1.6D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.977404 4 Br pz 323 -0.977404 8 Br pz + 177 -0.642479 5 Br px 273 0.642479 7 Br px + 81 -0.614813 3 Br px 225 0.614813 6 Br px + 83 -0.583980 3 Br pz 227 0.583980 6 Br pz + 129 -0.567577 4 Br px 321 0.567577 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.821512D-01 Symmetry=eg + MO Center= 1.1D-12, 4.8D-13, -2.0D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.901465 5 Br pz 275 -0.901465 7 Br pz + 83 -0.791448 3 Br pz 227 0.791448 6 Br pz + 130 0.649002 4 Br py 322 -0.649002 8 Br py + 82 0.601767 3 Br py 226 -0.601767 6 Br py + 178 0.574100 5 Br py 274 -0.574100 7 Br py + + Vector 167 Occ=0.000000D+00 E= 6.002338D-01 Symmetry=a2g + MO Center= 1.8D-13, 6.4D-14, 1.8D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909486 4 Br py 177 0.909486 5 Br px + 273 -0.909486 7 Br px 322 -0.909486 8 Br py + 81 -0.665790 3 Br px 82 -0.665790 3 Br py + 225 0.665790 6 Br px 226 0.665790 6 Br py + 103 -0.486346 3 Br d 2 247 -0.486346 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.650365D-01 Symmetry=a2u + MO Center= 3.2D-13, 1.4D-13, -6.5D-13, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.792449 1 C s 36 -18.792449 2 C s + 14 -11.161524 1 C pz 45 -11.161524 2 C pz + 83 0.895880 3 Br pz 131 0.895880 4 Br pz + 179 0.895880 5 Br pz 227 0.895880 6 Br pz + 275 0.895880 7 Br pz 323 0.895880 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.101529D-01 Symmetry=eu + MO Center= 3.1D-13, 2.6D-13, 4.5D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.880335 1 C px 43 1.880335 2 C px + 13 -1.653083 1 C py 44 -1.653083 2 C py + 68 0.878414 3 Br s 212 -0.878414 6 Br s + 9 -0.636376 1 C px 40 -0.636376 2 C px + 101 0.635300 3 Br d 0 245 -0.635300 6 Br d 0 + + Vector 170 Occ=0.000000D+00 E= 7.101529D-01 Symmetry=eu + MO Center= -7.8D-13, -9.2D-13, 1.2D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.880335 1 C py 44 1.880335 2 C py + 12 1.653083 1 C px 43 1.653083 2 C px + 164 0.788976 5 Br s 260 -0.788976 7 Br s + 116 -0.732481 4 Br s 308 0.732481 8 Br s + 10 -0.636376 1 C py 41 -0.636376 2 C py + + Vector 171 Occ=0.000000D+00 E= 7.213461D-01 Symmetry=a2u + MO Center= 3.0D-13, -4.8D-15, 2.7D-14, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.358503 1 C s 36 -16.358503 2 C s + 4 -3.893570 1 C s 35 3.893570 2 C s + 14 -3.767569 1 C pz 45 -3.767569 2 C pz + 68 -1.331933 3 Br s 116 -1.331933 4 Br s + 164 -1.331933 5 Br s 212 1.331933 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.245346D-01 Symmetry=eg + MO Center= 3.8D-13, -5.5D-15, -3.7D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.677703 1 C py 44 -7.677703 2 C py + 164 2.878046 5 Br s 260 2.878046 7 Br s + 12 2.401065 1 C px 43 -2.401065 2 C px + 116 -1.542013 4 Br s 308 -1.542013 8 Br s + 68 -1.336033 3 Br s 212 -1.336033 6 Br s + + Vector 173 Occ=0.000000D+00 E= 7.245346D-01 Symmetry=eg + MO Center= 5.3D-13, 2.9D-13, -2.9D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.677703 1 C px 43 -7.677703 2 C px + 68 2.551922 3 Br s 212 2.551922 6 Br s + 116 -2.433000 4 Br s 308 -2.433000 8 Br s + 13 -2.401065 1 C py 44 2.401065 2 C py + 177 -0.910437 5 Br px 273 0.910437 7 Br px + + Vector 174 Occ=0.000000D+00 E= 7.375294D-01 Symmetry=a1g + MO Center= 1.1D-12, 1.0D-12, 6.9D-13, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.215557 1 C pz 45 -5.215557 2 C pz + 4 1.941468 1 C s 35 1.941468 2 C s + 83 -0.896340 3 Br pz 131 -0.896340 4 Br pz + 179 -0.896340 5 Br pz 227 0.896340 6 Br pz + 275 0.896340 7 Br pz 323 0.896340 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.107192D-01 Symmetry=eg + MO Center= -3.9D-13, -1.2D-13, -1.1D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.769173 1 C py 44 -3.769173 2 C py + 164 1.410627 5 Br s 260 1.410627 7 Br s + 68 -1.251222 3 Br s 212 -1.251222 6 Br s + 12 -0.602254 1 C px 43 0.602254 2 C px + 147 0.594833 4 Br d -2 339 0.594833 8 Br d -2 + + Vector 176 Occ=0.000000D+00 E= 8.107192D-01 Symmetry=eg + MO Center= 1.3D-13, 1.3D-13, -4.4D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.769173 1 C px 43 -3.769173 2 C px + 116 -1.536819 4 Br s 308 -1.536819 8 Br s + 68 0.906459 3 Br s 212 0.906459 6 Br s + 164 0.630361 5 Br s 260 0.630361 7 Br s + 13 0.602254 1 C py 44 -0.602254 2 C py + + Vector 177 Occ=0.000000D+00 E= 8.372582D-01 Symmetry=eu + MO Center= 6.7D-13, -1.2D-14, 6.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.922629 1 C py 44 0.922629 2 C py + 12 -0.691992 1 C px 43 -0.691992 2 C px + 21 0.548152 1 C d -1 52 -0.548152 2 C d -1 + 67 -0.426077 3 Br s 211 0.426077 6 Br s + 23 0.411126 1 C d 1 54 -0.411126 2 C d 1 + + Vector 178 Occ=0.000000D+00 E= 8.372582D-01 Symmetry=eu + MO Center= -1.9D-13, 1.8D-13, 1.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.922629 1 C px 43 0.922629 2 C px + 13 0.691992 1 C py 44 0.691992 2 C py + 23 -0.548152 1 C d 1 54 0.548152 2 C d 1 + 103 -0.465362 3 Br d 2 247 0.465362 6 Br d 2 + 126 0.440653 4 Br px 318 0.440653 8 Br px + + Vector 179 Occ=0.000000D+00 E= 8.634282D-01 Symmetry=a1g + MO Center= 8.3D-14, 7.6D-14, -8.4D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.369254 1 C s 14 1.373865 1 C pz + 35 1.369254 2 C s 45 -1.373865 2 C pz + 22 -0.949460 1 C d 0 53 -0.949460 2 C d 0 + 68 -0.680074 3 Br s 116 -0.680074 4 Br s + 164 -0.680074 5 Br s 212 -0.680074 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.123356D-01 Symmetry=eu + MO Center= -4.6D-13, 1.7D-13, 3.6D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.945242 1 C d -2 51 -0.945242 2 C d -2 + 78 0.465343 3 Br px 222 0.465343 6 Br px + 79 -0.456442 3 Br py 223 -0.456442 6 Br py + 67 0.443667 3 Br s 211 -0.443667 6 Br s + 126 0.369628 4 Br px 318 0.369628 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.123356D-01 Symmetry=eu + MO Center= 7.2D-14, 2.0D-13, 1.4D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.945242 1 C d 2 55 -0.945242 2 C d 2 + 175 0.544091 5 Br py 271 0.544091 7 Br py + 126 0.511704 4 Br px 318 0.511704 8 Br px + 163 0.394644 5 Br s 259 -0.394644 7 Br s + 115 -0.373810 4 Br s 307 0.373810 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.293353D-01 Symmetry=eg + MO Center= -7.2D-13, -6.2D-13, -4.4D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.198843 3 Br s 212 2.198843 6 Br s + 116 -1.641512 4 Br s 308 -1.641512 8 Br s + 12 1.620381 1 C px 43 -1.620381 2 C px + 67 -1.481220 3 Br s 211 -1.481220 6 Br s + 115 1.105782 4 Br s 307 1.105782 8 Br s + + Vector 183 Occ=0.000000D+00 E= 9.293353D-01 Symmetry=eg + MO Center= -8.7D-14, -4.1D-13, 6.6D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.217230 5 Br s 260 2.217230 7 Br s + 13 1.620381 1 C py 44 -1.620381 2 C py + 116 -1.591277 4 Br s 308 -1.591277 8 Br s + 163 -1.493606 5 Br s 259 -1.493606 7 Br s + 115 1.071942 4 Br s 307 1.071942 8 Br s + + Vector 184 Occ=0.000000D+00 E= 9.722102D-01 Symmetry=a2u + MO Center= 6.6D-14, 1.4D-13, 8.5D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.944367 1 C s 36 -3.944367 2 C s + 4 3.227151 1 C s 35 -3.227151 2 C s + 11 -2.867309 1 C pz 42 -2.867309 2 C pz + 14 -2.524765 1 C pz 45 -2.524765 2 C pz + 22 2.190189 1 C d 0 53 -2.190189 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.003208D+00 Symmetry=a2u + MO Center= 3.8D-13, -2.0D-13, -2.2D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.004258 1 C s 36 -9.004258 2 C s + 68 -3.126584 3 Br s 116 -3.126584 4 Br s + 164 -3.126584 5 Br s 212 3.126584 6 Br s + 260 3.126584 7 Br s 308 3.126584 8 Br s + 67 1.617901 3 Br s 115 1.617901 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.047232D+00 Symmetry=a1g + MO Center= -3.7D-14, 1.6D-14, 6.8D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.593877 1 C s 36 4.593877 2 C s + 68 -2.498150 3 Br s 116 -2.498150 4 Br s + 164 -2.498150 5 Br s 212 -2.498150 6 Br s + 260 -2.498150 7 Br s 308 -2.498150 8 Br s + 67 1.470445 3 Br s 115 1.470445 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063559D+00 Symmetry=eu + MO Center= 4.1D-13, 3.0D-13, -1.4D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.106470 5 Br s 260 4.106470 7 Br s + 116 3.877108 4 Br s 308 -3.877108 8 Br s + 13 -2.711000 1 C py 44 -2.711000 2 C py + 12 -2.453988 1 C px 43 -2.453988 2 C px + 163 2.006224 5 Br s 259 -2.006224 7 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063559D+00 Symmetry=eu + MO Center= 2.9D-13, 3.3D-13, 2.2D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.609321 3 Br s 212 -4.609321 6 Br s + 12 2.711000 1 C px 43 2.711000 2 C px + 116 -2.503294 4 Br s 308 2.503294 8 Br s + 13 -2.453988 1 C py 44 -2.453988 2 C py + 67 -2.251893 3 Br s 211 2.251893 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.083965D+00 Symmetry=eg + MO Center= -8.9D-14, 7.3D-14, -5.5D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.895551 3 Br s 212 2.895551 6 Br s + 12 2.706575 1 C px 43 -2.706575 2 C px + 116 -2.076237 4 Br s 308 -2.076237 8 Br s + 13 -1.621795 1 C py 44 1.621795 2 C py + 67 -1.315399 3 Br s 211 -1.315399 6 Br s + + Vector 190 Occ=0.000000D+00 E= 1.083965D+00 Symmetry=eg + MO Center= 9.0D-14, 1.3D-14, 9.8D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.870463 5 Br s 260 2.870463 7 Br s + 13 2.706575 1 C py 44 -2.706575 2 C py + 116 -2.144778 4 Br s 308 -2.144778 8 Br s + 12 1.621795 1 C px 43 -1.621795 2 C px + 163 -1.304002 5 Br s 259 -1.304002 7 Br s + + Vector 191 Occ=0.000000D+00 E= 1.249197D+00 Symmetry=a1g + MO Center= -7.5D-13, -1.1D-13, -1.5D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.008502 1 C s 36 1.008502 2 C s + 68 -0.770856 3 Br s 116 -0.770856 4 Br s + 164 -0.770856 5 Br s 212 -0.770856 6 Br s + 260 -0.770856 7 Br s 308 -0.770856 8 Br s + 4 0.717918 1 C s 35 0.717918 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.270852D+00 Symmetry=eg + MO Center= -1.8D-12, -5.9D-13, -1.6D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.687431 1 C px 40 -0.687431 2 C px + 68 0.580616 3 Br s 212 0.580616 6 Br s + 193 0.501974 5 Br d 1 289 0.501974 7 Br d 1 + 116 -0.479801 4 Br s 308 -0.479801 8 Br s + 95 -0.472295 3 Br d -1 239 -0.472295 6 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.270852D+00 Symmetry=eg + MO Center= -1.5D-12, -6.8D-13, -7.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.687431 1 C py 41 -0.687431 2 C py + 164 0.612232 5 Br s 260 0.612232 7 Br s + 191 0.520608 5 Br d -1 287 0.520608 7 Br d -1 + 196 -0.472252 5 Br d -1 292 -0.472252 7 Br d -1 + 97 0.463862 3 Br d 1 241 0.463862 6 Br d 1 + + Vector 194 Occ=0.000000D+00 E= 1.282117D+00 Symmetry=a1u + MO Center= -4.7D-13, 1.4D-13, -1.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.418891 3 Br d 2 242 -0.418891 6 Br d 2 + 143 0.379667 4 Br d -1 193 -0.379667 5 Br d 1 + 289 0.379667 7 Br d 1 335 -0.379667 8 Br d -1 + 142 0.362771 4 Br d -2 190 -0.362771 5 Br d -2 + 286 0.362771 7 Br d -2 334 -0.362771 8 Br d -2 + + Vector 195 Occ=0.000000D+00 E= 1.282122D+00 Symmetry=a2u + MO Center= -4.9D-13, 1.5D-13, 3.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.544672 1 C s 35 -2.544672 2 C s + 5 -1.345505 1 C s 36 1.345505 2 C s + 11 -1.256848 1 C pz 42 -1.256848 2 C pz + 14 0.723001 1 C pz 45 0.723001 2 C pz + 22 0.625062 1 C d 0 53 -0.625062 2 C d 0 + + Vector 196 Occ=0.000000D+00 E= 1.300443D+00 Symmetry=eu + MO Center= -6.1D-13, -3.0D-14, -5.9D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.755068 5 Br s 260 -0.755068 7 Br s + 13 0.713686 1 C py 44 0.713686 2 C py + 116 -0.712374 4 Br s 308 0.712374 8 Br s + 12 0.645209 1 C px 43 0.645209 2 C px + 191 0.451874 5 Br d -1 192 -0.450738 5 Br d 0 + + Vector 197 Occ=0.000000D+00 E= 1.300443D+00 Symmetry=eu + MO Center= -2.6D-13, -2.9D-14, -4.2D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.847228 3 Br s 212 -0.847228 6 Br s + 12 0.713686 1 C px 43 0.713686 2 C px + 13 -0.645209 1 C py 44 -0.645209 2 C py + 96 -0.505753 3 Br d 0 240 0.505753 6 Br d 0 + 116 -0.460587 4 Br s 308 0.460587 8 Br s + + Vector 198 Occ=0.000000D+00 E= 1.302425D+00 Symmetry=eu + MO Center= -1.9D-12, 1.7D-12, -3.7D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.752396 5 Br s 260 0.752396 7 Br s + 116 0.709878 4 Br s 308 -0.709878 8 Br s + 10 -0.559481 1 C py 41 -0.559481 2 C py + 9 -0.505830 1 C px 40 -0.505830 2 C px + 196 0.461177 5 Br d -1 292 -0.461177 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.302425D+00 Symmetry=eu + MO Center= -1.2D-12, -7.3D-13, -1.5D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.844244 3 Br s 212 -0.844244 6 Br s + 9 0.559481 1 C px 40 0.559481 2 C px + 10 -0.505830 1 C py 41 -0.505830 2 C py + 116 -0.458943 4 Br s 308 0.458943 8 Br s + 190 0.428559 5 Br d -2 286 -0.428559 7 Br d -2 + + Vector 200 Occ=0.000000D+00 E= 1.302585D+00 Symmetry=eg + MO Center= 2.0D-12, -1.3D-12, 6.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.816619 1 C py 44 -0.816619 2 C py + 164 0.680211 5 Br s 260 0.680211 7 Br s + 194 -0.481190 5 Br d 2 290 -0.481190 7 Br d 2 + 116 -0.456652 4 Br s 308 -0.456652 8 Br s + 12 0.401670 1 C px 43 -0.401670 2 C px + + Vector 201 Occ=0.000000D+00 E= 1.302585D+00 Symmetry=eg + MO Center= 1.7D-12, 1.9D-13, 5.1D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.816619 1 C px 43 -0.816619 2 C px + 68 0.656368 3 Br s 212 0.656368 6 Br s + 94 -0.542295 3 Br d -2 238 -0.542295 6 Br d -2 + 116 -0.521792 4 Br s 308 -0.521792 8 Br s + 193 0.448095 5 Br d 1 289 0.448095 7 Br d 1 + + Vector 202 Occ=0.000000D+00 E= 1.324273D+00 Symmetry=a2g + MO Center= 7.9D-13, 2.1D-13, 5.1D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.545322 3 Br d 2 242 0.545322 6 Br d 2 + 103 -0.513094 3 Br d 2 247 -0.513094 6 Br d 2 + 142 0.472263 4 Br d -2 190 -0.472263 5 Br d -2 + 286 -0.472263 7 Br d -2 334 0.472263 8 Br d -2 + 147 -0.444353 4 Br d -2 195 0.444353 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.326184D+00 Symmetry=a1g + MO Center= -3.5D-14, -5.5D-14, -2.6D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.264554 1 C s 5 -1.258427 1 C s + 35 1.264554 2 C s 36 -1.258427 2 C s + 3 -0.657151 1 C s 34 -0.657151 2 C s + 68 0.462345 3 Br s 116 0.462345 4 Br s + 164 0.462345 5 Br s 212 0.462345 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333285D+00 Symmetry=eg + MO Center= -3.0D-12, -6.4D-13, -3.1D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.760827 1 C py 44 -0.760827 2 C py + 68 -0.629221 3 Br s 212 -0.629221 6 Br s + 164 0.549766 5 Br s 260 0.549766 7 Br s + 10 0.499584 1 C py 41 -0.499584 2 C py + 95 0.436538 3 Br d -1 191 0.437936 5 Br d -1 + + Vector 205 Occ=0.000000D+00 E= 1.333285D+00 Symmetry=eg + MO Center= -2.2D-13, -4.1D-14, 1.6D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.760827 1 C px 43 -0.760827 2 C px + 116 -0.680688 4 Br s 308 -0.680688 8 Br s + 9 0.499584 1 C px 40 -0.499584 2 C px + 150 0.455197 4 Br d 1 342 0.455197 8 Br d 1 + 145 -0.439989 4 Br d 1 337 -0.439989 8 Br d 1 + + Vector 206 Occ=0.000000D+00 E= 1.343224D+00 Symmetry=a1g + MO Center= -1.2D-12, -3.0D-13, -4.6D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.479152 1 C s 36 0.479152 2 C s + 96 -0.476729 3 Br d 0 144 -0.476729 4 Br d 0 + 192 -0.476729 5 Br d 0 240 -0.476729 6 Br d 0 + 288 -0.476729 7 Br d 0 336 -0.476729 8 Br d 0 + 14 0.399442 1 C pz 45 -0.399442 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347711D+00 Symmetry=eg + MO Center= -2.9D-12, 1.4D-12, -1.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.570814 1 C px 43 -0.570814 2 C px + 68 0.524923 3 Br s 212 0.524923 6 Br s + 190 0.452880 5 Br d -2 286 0.452880 7 Br d -2 + 142 0.416343 4 Br d -2 334 0.416343 8 Br d -2 + 96 -0.386932 3 Br d 0 240 -0.386932 6 Br d 0 + + Vector 208 Occ=0.000000D+00 E= 1.347711D+00 Symmetry=eg + MO Center= -3.7D-12, -4.3D-12, -1.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.570814 1 C py 44 -0.570814 2 C py + 164 0.508546 5 Br s 260 0.508546 7 Br s + 98 0.485923 3 Br d 2 242 0.485923 6 Br d 2 + 103 -0.412771 3 Br d 2 247 -0.412771 6 Br d 2 + 116 -0.400646 4 Br s 308 -0.400646 8 Br s + + Vector 209 Occ=0.000000D+00 E= 1.348676D+00 Symmetry=a2u + MO Center= 7.2D-12, 3.0D-12, 1.6D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.227357 1 C s 36 -3.227357 2 C s + 4 1.784786 1 C s 35 -1.784786 2 C s + 3 -1.027700 1 C s 34 1.027700 2 C s + 68 -0.982134 3 Br s 116 -0.982134 4 Br s + 164 -0.982134 5 Br s 212 0.982134 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.356961D+00 Symmetry=a1u + MO Center= 2.5D-12, 6.6D-13, -1.4D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.502861 4 Br d -1 193 -0.502861 5 Br d 1 + 289 0.502861 7 Br d 1 335 -0.502861 8 Br d -1 + 98 -0.393269 3 Br d 2 242 0.393269 6 Br d 2 + 95 -0.368119 3 Br d -1 97 0.368119 3 Br d 1 + 239 0.368119 6 Br d -1 241 -0.368119 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369286D+00 Symmetry=eu + MO Center= 1.4D-12, 9.4D-13, 2.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.523363 5 Br d 0 288 0.523363 7 Br d 0 + 144 0.493772 4 Br d 0 336 -0.493772 8 Br d 0 + 194 0.393685 5 Br d 2 290 -0.393685 7 Br d 2 + 146 0.384051 4 Br d 2 338 -0.384051 8 Br d 2 + 197 0.379658 5 Br d 0 293 -0.379658 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369286D+00 Symmetry=eu + MO Center= -1.8D-13, -6.4D-13, 1.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.587243 3 Br d 0 240 -0.587243 6 Br d 0 + 94 -0.444055 3 Br d -2 238 0.444055 6 Br d -2 + 101 -0.425998 3 Br d 0 245 0.425998 6 Br d 0 + 99 0.333661 3 Br d -2 243 -0.333661 6 Br d -2 + 144 -0.319248 4 Br d 0 336 0.319248 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.375278D+00 Symmetry=a2g + MO Center= -7.3D-12, -2.1D-12, 1.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.514529 4 Br d -1 193 -0.514529 5 Br d 1 + 289 -0.514529 7 Br d 1 335 0.514529 8 Br d -1 + 148 -0.400895 4 Br d -1 198 0.400895 5 Br d 1 + 294 0.400895 7 Br d 1 340 -0.400895 8 Br d -1 + 95 -0.376661 3 Br d -1 97 0.376661 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382232D+00 Symmetry=eu + MO Center= 5.8D-12, 5.7D-12, 4.2D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.677665 5 Br d 1 289 -0.677665 7 Br d 1 + 143 0.638124 4 Br d -1 335 -0.638124 8 Br d -1 + 198 -0.518245 5 Br d 1 294 0.518245 7 Br d 1 + 148 -0.487360 4 Br d -1 340 0.487360 8 Br d -1 + 12 0.272123 1 C px 43 0.272123 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382232D+00 Symmetry=eu + MO Center= 3.9D-12, -2.8D-12, 2.9D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.562238 3 Br d -1 239 -0.562238 6 Br d -1 + 97 -0.559231 3 Br d 1 241 0.559231 6 Br d 1 + 100 -0.432902 3 Br d -1 244 0.432902 6 Br d -1 + 102 0.429029 3 Br d 1 246 -0.429029 6 Br d 1 + 143 0.425591 4 Br d -1 335 -0.425591 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421076D+00 Symmetry=eg + MO Center= 2.4D-13, 9.0D-14, 6.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.334417 1 C px 43 -1.334417 2 C px + 13 0.546789 1 C py 44 -0.546789 2 C py + 144 -0.530516 4 Br d 0 336 -0.530516 8 Br d 0 + 149 0.412690 4 Br d 0 341 0.412690 8 Br d 0 + 116 -0.408983 4 Br s 308 -0.408983 8 Br s + + Vector 217 Occ=0.000000D+00 E= 1.421076D+00 Symmetry=eg + MO Center= -2.4D-13, -2.1D-13, 1.4D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.334417 1 C py 44 -1.334417 2 C py + 12 -0.546789 1 C px 43 0.546789 2 C px + 96 -0.493335 3 Br d 0 240 -0.493335 6 Br d 0 + 192 0.425546 5 Br d 0 288 0.425546 7 Br d 0 + 101 0.383767 3 Br d 0 245 0.383767 6 Br d 0 + + Vector 218 Occ=0.000000D+00 E= 1.446603D+00 Symmetry=a1u + MO Center= -8.6D-14, -3.4D-14, 2.4D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.278384 3 Br f 2 253 0.278384 6 Br f 2 + 153 0.241088 4 Br f -2 201 -0.241088 5 Br f -2 + 297 -0.241088 7 Br f -2 345 0.241088 8 Br f -2 + 154 0.218848 4 Br f -1 204 -0.218848 5 Br f 1 + 300 -0.218848 7 Br f 1 346 0.218848 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.456955D+00 Symmetry=eu + MO Center= -5.9D-13, -4.4D-13, -5.0D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.693361 1 C px 43 0.693361 2 C px + 13 -0.626848 1 C py 44 -0.626848 2 C py + 68 0.580360 3 Br s 212 -0.580360 6 Br s + 146 -0.340616 4 Br d 2 338 0.340616 8 Br d 2 + 94 -0.329001 3 Br d -2 238 0.329001 6 Br d -2 + + Vector 220 Occ=0.000000D+00 E= 1.456955D+00 Symmetry=eu + MO Center= -5.0D-13, 1.8D-13, -4.7D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.693361 1 C py 44 0.693361 2 C py + 12 0.626848 1 C px 43 0.626848 2 C px + 164 0.517226 5 Br s 260 -0.517226 7 Br s + 116 -0.487987 4 Br s 308 0.487987 8 Br s + 98 0.441758 3 Br d 2 242 -0.441758 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462591D+00 Symmetry=a2u + MO Center= 1.2D-13, -3.6D-14, 8.2D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.601152 1 C s 36 -3.601152 2 C s + 14 -2.216617 1 C pz 45 -2.216617 2 C pz + 4 1.883203 1 C s 35 -1.883203 2 C s + 11 -1.322284 1 C pz 42 -1.322284 2 C pz + 3 -0.637622 1 C s 22 0.639617 1 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.493696D+00 Symmetry=a1g + MO Center= -8.6D-13, -1.8D-13, -1.1D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.034922 1 C pz 45 -2.034922 2 C pz + 4 2.015684 1 C s 35 2.015684 2 C s + 5 -0.971385 1 C s 36 -0.971385 2 C s + 3 -0.812289 1 C s 34 -0.812289 2 C s + 145 0.489820 4 Br d 1 150 -0.488439 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499314D+00 Symmetry=eg + MO Center= -2.8D-12, 3.8D-13, -2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.494465 1 C px 43 -0.494465 2 C px + 13 0.491590 1 C py 44 -0.491590 2 C py + 157 0.307636 4 Br f 2 205 0.307067 5 Br f 2 + 301 -0.307067 7 Br f 2 349 -0.307636 8 Br f 2 + 155 0.230932 4 Br f 0 203 -0.230155 5 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.499314D+00 Symmetry=eg + MO Center= -9.2D-13, -1.6D-12, -1.9D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.494465 1 C py 44 0.494465 2 C py + 12 0.491590 1 C px 43 -0.491590 2 C px + 105 0.363620 3 Br f -2 249 -0.363620 6 Br f -2 + 107 -0.266209 3 Br f 0 251 0.266209 6 Br f 0 + 153 0.194530 4 Br f -2 201 0.195099 5 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.509486D+00 Symmetry=eu + MO Center= 1.1D-12, -7.4D-13, 2.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.546297 1 C py 44 0.546297 2 C py + 12 0.493886 1 C px 43 0.493886 2 C px + 164 0.292751 5 Br s 260 -0.292751 7 Br s + 10 -0.291124 1 C py 41 -0.291124 2 C py + 203 -0.290619 5 Br f 0 299 -0.290619 7 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.509486D+00 Symmetry=eu + MO Center= -5.3D-13, 1.2D-12, 9.5D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546297 1 C px 43 0.546297 2 C px + 13 -0.493886 1 C py 44 -0.493886 2 C py + 68 0.328484 3 Br s 212 -0.328484 6 Br s + 107 -0.326092 3 Br f 0 251 -0.326092 6 Br f 0 + 9 -0.291124 1 C px 40 -0.291124 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517668D+00 Symmetry=a2g + MO Center= 1.1D-12, 2.7D-13, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.292431 3 Br f 2 253 -0.292431 6 Br f 2 + 153 0.253253 4 Br f -2 201 -0.253253 5 Br f -2 + 297 0.253253 7 Br f -2 345 -0.253253 8 Br f -2 + 154 -0.251226 4 Br f -1 204 0.251226 5 Br f 1 + 300 -0.251226 7 Br f 1 346 0.251226 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.521190D+00 Symmetry=a1g + MO Center= 1.1D-12, 3.7D-13, -5.9D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.172568 1 C s 35 3.172568 2 C s + 3 -1.761255 1 C s 34 -1.761255 2 C s + 5 -1.433535 1 C s 36 -1.433535 2 C s + 11 0.331131 1 C pz 42 -0.331131 2 C pz + 123 0.294041 4 Br px 172 -0.294041 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.526685D+00 Symmetry=a2u + MO Center= -2.1D-13, -1.0D-13, 8.7D-13, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.379873 1 C s 36 -7.379873 2 C s + 14 -6.146605 1 C pz 45 -6.146605 2 C pz + 4 2.345830 1 C s 35 -2.345830 2 C s + 11 -1.243201 1 C pz 42 -1.243201 2 C pz + 22 0.823580 1 C d 0 53 -0.823580 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537860D+00 Symmetry=a1u + MO Center= -2.0D-12, -7.0D-13, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.312118 4 Br py 174 0.312118 5 Br px + 270 0.312118 7 Br px 319 0.312118 8 Br py + 124 -0.277596 4 Br py 171 -0.277596 5 Br px + 267 -0.277596 7 Br px 316 -0.277596 8 Br py + 154 -0.239729 4 Br f -1 204 0.239729 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.542197D+00 Symmetry=eu + MO Center= 6.2D-13, -5.8D-13, -2.1D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956161 1 C py 44 0.956161 2 C py + 12 0.864438 1 C px 43 0.864438 2 C px + 164 0.565178 5 Br s 260 -0.565178 7 Br s + 116 -0.533229 4 Br s 308 0.533229 8 Br s + 175 0.521312 5 Br py 271 0.521312 7 Br py + + Vector 232 Occ=0.000000D+00 E= 1.542197D+00 Symmetry=eu + MO Center= -6.7D-13, 5.5D-13, -3.2D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.956161 1 C px 43 0.956161 2 C px + 13 -0.864438 1 C py 44 -0.864438 2 C py + 68 0.634166 3 Br s 212 -0.634166 6 Br s + 78 0.491175 3 Br px 222 0.491175 6 Br px + 79 -0.457353 3 Br py 126 0.455499 4 Br px + + Vector 233 Occ=0.000000D+00 E= 1.547256D+00 Symmetry=eg + MO Center= -2.5D-12, -1.4D-12, -2.9D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.756090 1 C px 43 -0.756090 2 C px + 174 0.432647 5 Br px 270 -0.432647 7 Br px + 171 -0.413336 5 Br px 267 0.413336 7 Br px + 128 0.362683 4 Br pz 320 -0.362683 8 Br pz + 125 -0.317549 4 Br pz 317 0.317549 8 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.547256D+00 Symmetry=eg + MO Center= 4.1D-12, 1.6D-12, 1.4D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.756090 1 C py 44 -0.756090 2 C py + 127 0.444245 4 Br py 319 -0.444245 8 Br py + 124 -0.425556 4 Br py 316 0.425556 8 Br py + 176 -0.353982 5 Br pz 272 0.353982 7 Br pz + 173 0.309931 5 Br pz 269 -0.309931 7 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.556680D+00 Symmetry=eu + MO Center= 2.1D-12, -1.1D-12, 3.8D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.285128 3 Br py 223 0.285128 6 Br py + 127 0.271076 4 Br py 319 0.271076 8 Br py + 76 -0.267237 3 Br py 220 -0.267237 6 Br py + 78 0.263018 3 Br px 222 0.263018 6 Br px + 75 -0.249448 3 Br px 219 -0.249448 6 Br px + + Vector 236 Occ=0.000000D+00 E= 1.556680D+00 Symmetry=eu + MO Center= -2.8D-14, 1.8D-12, 2.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.296996 5 Br px 270 -0.296996 7 Br px + 171 0.285011 5 Br px 267 0.285011 7 Br px + 107 0.274551 3 Br f 0 251 0.274551 6 Br f 0 + 127 0.271130 4 Br py 319 0.271130 8 Br py + 124 -0.261597 4 Br py 316 -0.261597 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.567385D+00 Symmetry=a2u + MO Center= 3.7D-13, 4.8D-14, -1.2D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.138561 1 C s 36 -6.138561 2 C s + 14 -3.476350 1 C pz 45 -3.476350 2 C pz + 4 2.196637 1 C s 35 -2.196637 2 C s + 11 -1.427176 1 C pz 42 -1.427176 2 C pz + 22 0.856509 1 C d 0 53 -0.856509 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583615D+00 Symmetry=a1g + MO Center= 3.6D-13, 9.2D-14, 1.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.603588 1 C pz 45 -2.603588 2 C pz + 11 -0.647105 1 C pz 42 0.647105 2 C pz + 150 -0.556777 4 Br d 1 196 -0.556777 5 Br d -1 + 292 -0.556777 7 Br d -1 342 -0.556777 8 Br d 1 + 83 -0.480475 3 Br pz 131 -0.480475 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.603968D+00 Symmetry=eg + MO Center= -1.0D-12, -2.9D-13, -3.2D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.787982 3 Br pz 224 -0.787982 6 Br pz + 77 -0.768578 3 Br pz 221 0.768578 6 Br pz + 13 -0.742510 1 C py 44 0.742510 2 C py + 12 0.713861 1 C px 43 -0.713861 2 C px + 68 0.422293 3 Br s 212 0.422293 6 Br s + + Vector 240 Occ=0.000000D+00 E= 1.603968D+00 Symmetry=eg + MO Center= 3.5D-13, -1.2D-12, -1.3D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.742510 1 C px 43 -0.742510 2 C px + 13 0.713861 1 C py 44 -0.713861 2 C py + 128 -0.690163 4 Br pz 320 0.690163 8 Br pz + 125 0.673168 4 Br pz 176 0.674662 5 Br pz + 272 -0.674662 7 Br pz 317 -0.673168 8 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607314D+00 Symmetry=eu + MO Center= 8.3D-14, -8.3D-14, 1.7D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.538094 1 C py 44 0.538094 2 C py + 12 0.486443 1 C px 43 0.486443 2 C px + 79 -0.386940 3 Br py 223 -0.386940 6 Br py + 78 -0.375628 3 Br px 222 -0.375628 6 Br px + 10 -0.373751 1 C py 41 -0.373751 2 C py + + Vector 242 Occ=0.000000D+00 E= 1.607314D+00 Symmetry=eu + MO Center= -2.7D-13, 8.8D-14, 3.2D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.538094 1 C px 43 0.538094 2 C px + 13 -0.486443 1 C py 44 -0.486443 2 C py + 174 -0.445452 5 Br px 270 -0.445452 7 Br px + 127 0.415608 4 Br py 319 0.415608 8 Br py + 171 0.390077 5 Br px 267 0.390077 7 Br px + + Vector 243 Occ=0.000000D+00 E= 1.610956D+00 Symmetry=eu + MO Center= 1.2D-12, -3.5D-13, -2.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.888821 3 Br pz 224 -0.888821 6 Br pz + 77 0.846703 3 Br pz 221 0.846703 6 Br pz + 12 -0.568452 1 C px 43 -0.568452 2 C px + 174 0.562691 5 Br px 270 0.562691 7 Br px + 127 -0.546394 4 Br py 319 -0.546394 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.610956D+00 Symmetry=eu + MO Center= 2.5D-13, 1.5D-12, -3.0D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.792132 5 Br pz 272 0.792132 7 Br pz + 173 -0.754596 5 Br pz 269 -0.754596 7 Br pz + 128 -0.747351 4 Br pz 320 -0.747351 8 Br pz + 125 0.711937 4 Br pz 317 0.711937 8 Br pz + 13 0.568452 1 C py 44 0.568452 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.638493D+00 Symmetry=a2g + MO Center= 1.7D-13, 1.6D-13, 1.9D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.991469 4 Br py 174 0.991469 5 Br px + 270 -0.991469 7 Br px 319 -0.991469 8 Br py + 124 -0.826292 4 Br py 171 -0.826292 5 Br px + 267 0.826292 7 Br px 316 0.826292 8 Br py + 78 -0.725805 3 Br px 79 -0.725805 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646700D+00 Symmetry=eg + MO Center= -5.3D-12, -3.8D-12, 3.2D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.694077 4 Br py 319 -0.694077 8 Br py + 175 0.649838 5 Br py 271 -0.649838 7 Br py + 79 0.642782 3 Br py 223 -0.642782 6 Br py + 124 -0.592616 4 Br py 316 0.592616 8 Br py + 172 -0.537234 5 Br py 268 0.537234 7 Br py + + Vector 247 Occ=0.000000D+00 E= 1.646700D+00 Symmetry=eg + MO Center= -1.2D-12, 7.6D-13, 5.3D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.681683 3 Br px 222 -0.681683 6 Br px + 174 0.674627 5 Br px 270 -0.674627 7 Br px + 126 0.630388 4 Br px 318 -0.630388 8 Br px + 75 -0.577100 3 Br px 219 0.577100 6 Br px + 171 -0.568267 5 Br px 267 0.568267 7 Br px + + Vector 248 Occ=0.000000D+00 E= 1.649585D+00 Symmetry=a1u + MO Center= 6.1D-12, 2.5D-12, -2.5D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962556 4 Br py 174 0.962556 5 Br px + 270 0.962556 7 Br px 319 0.962556 8 Br py + 124 -0.825444 4 Br py 171 -0.825444 5 Br px + 267 -0.825444 7 Br px 316 -0.825444 8 Br py + 78 -0.704640 3 Br px 79 -0.704640 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666519D+00 Symmetry=eg + MO Center= 7.2D-14, -1.1D-13, -1.4D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.783197 1 C px 43 -1.783197 2 C px + 128 0.849085 4 Br pz 320 -0.849085 8 Br pz + 80 -0.787052 3 Br pz 224 0.787052 6 Br pz + 125 -0.624558 4 Br pz 317 0.624558 8 Br pz + 77 0.578928 3 Br pz 221 -0.578928 6 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666519D+00 Symmetry=eg + MO Center= -4.5D-13, 2.8D-13, 2.0D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.783197 1 C py 44 -1.783197 2 C py + 176 -0.944624 5 Br pz 272 0.944624 7 Br pz + 173 0.694833 5 Br pz 269 -0.694833 7 Br pz + 179 0.603689 5 Br pz 275 -0.603689 7 Br pz + 164 0.551505 5 Br s 260 0.551505 7 Br s + + Vector 251 Occ=0.000000D+00 E= 1.702432D+00 Symmetry=eg + MO Center= -5.3D-13, 1.5D-13, -2.4D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.962723 1 C py 44 -0.962723 2 C py + 147 0.393094 4 Br d -2 339 0.393094 8 Br d -2 + 12 -0.389891 1 C px 43 0.389891 2 C px + 68 -0.370167 3 Br s 212 -0.370167 6 Br s + 80 0.361997 3 Br pz 142 -0.361259 4 Br d -2 + + Vector 252 Occ=0.000000D+00 E= 1.702432D+00 Symmetry=eg + MO Center= 1.5D-13, -9.6D-14, -8.8D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.962723 1 C px 43 -0.962723 2 C px + 103 -0.404898 3 Br d 2 247 -0.404898 6 Br d 2 + 116 -0.398957 4 Br s 308 -0.398957 8 Br s + 13 0.389891 1 C py 44 -0.389891 2 C py + 128 0.390152 4 Br pz 320 -0.390152 8 Br pz + + Vector 253 Occ=0.000000D+00 E= 1.710612D+00 Symmetry=a2g + MO Center= -4.6D-12, -1.7D-12, 2.6D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.501129 4 Br d -1 193 -0.501129 5 Br d 1 + 289 -0.501129 7 Br d 1 335 0.501129 8 Br d -1 + 148 -0.485420 4 Br d -1 198 0.485420 5 Br d 1 + 294 0.485420 7 Br d 1 340 -0.485420 8 Br d -1 + 95 -0.366852 3 Br d -1 97 0.366852 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.712208D+00 Symmetry=a2u + MO Center= 2.9D-13, -3.1D-14, 1.2D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.650003 1 C s 36 -5.650003 2 C s + 14 -2.873448 1 C pz 45 -2.873448 2 C pz + 4 -1.501206 1 C s 35 1.501206 2 C s + 3 0.922012 1 C s 34 -0.922012 2 C s + 22 0.406921 1 C d 0 53 -0.406921 2 C d 0 + + Vector 255 Occ=0.000000D+00 E= 1.716193D+00 Symmetry=eu + MO Center= -4.6D-12, -7.6D-12, 6.5D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.491478 5 Br py 271 0.491478 7 Br py + 126 0.481409 4 Br px 172 -0.479574 5 Br py + 268 -0.479574 7 Br py 318 0.481409 8 Br px + 123 -0.464681 4 Br px 315 -0.464681 8 Br px + 78 -0.445488 3 Br px 222 -0.445488 6 Br px + + Vector 256 Occ=0.000000D+00 E= 1.716193D+00 Symmetry=eu + MO Center= -2.9D-13, 6.6D-12, 2.2D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.578810 5 Br px 270 -0.578810 7 Br px + 127 0.560362 4 Br py 319 0.560362 8 Br py + 177 0.473184 5 Br px 273 0.473184 7 Br px + 130 -0.455920 4 Br py 322 -0.455920 8 Br py + 171 0.418541 5 Br px 267 0.418541 7 Br px + + Vector 257 Occ=0.000000D+00 E= 1.716465D+00 Symmetry=a1g + MO Center= 1.0D-11, 3.3D-12, -7.5D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.889769 1 C pz 45 -0.889769 2 C pz + 80 -0.483261 3 Br pz 128 -0.483261 4 Br pz + 176 -0.483261 5 Br pz 224 0.483261 6 Br pz + 272 0.483261 7 Br pz 320 0.483261 8 Br pz + 126 0.424925 4 Br px 175 -0.424925 5 Br py + + Vector 258 Occ=0.000000D+00 E= 1.758717D+00 Symmetry=a2u + MO Center= -4.8D-14, -7.2D-14, 7.5D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.168286 1 C s 36 -7.168286 2 C s + 4 -3.440914 1 C s 35 3.440914 2 C s + 3 1.692622 1 C s 34 -1.692622 2 C s + 14 -1.638057 1 C pz 45 -1.638057 2 C pz + 68 -0.473413 3 Br s 116 -0.473413 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.768681D+00 Symmetry=eu + MO Center= -4.4D-14, -1.3D-13, -1.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.569926 3 Br s 212 -0.569926 6 Br s + 78 0.531193 3 Br px 222 0.531193 6 Br px + 79 -0.512028 3 Br py 223 -0.512028 6 Br py + 75 -0.474960 3 Br px 219 -0.474960 6 Br px + 76 0.456911 3 Br py 220 0.456911 6 Br py + + Vector 260 Occ=0.000000D+00 E= 1.768681D+00 Symmetry=eu + MO Center= -4.9D-13, -8.9D-14, -2.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.610677 5 Br py 271 0.610677 7 Br py + 126 0.563160 4 Br px 318 0.563160 8 Br px + 172 -0.544179 5 Br py 268 -0.544179 7 Br py + 164 0.510144 5 Br s 196 -0.510209 5 Br d -1 + 260 -0.510144 7 Br s 292 0.510209 7 Br d -1 + + Vector 261 Occ=0.000000D+00 E= 1.801504D+00 Symmetry=eg + MO Center= 5.8D-13, -6.3D-14, 4.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.403250 1 C px 43 -3.403250 2 C px + 116 -1.361442 4 Br s 308 -1.361442 8 Br s + 13 0.921799 1 C py 44 -0.921799 2 C py + 126 0.730806 4 Br px 318 -0.730806 8 Br px + 164 0.683919 5 Br s 260 0.683919 7 Br s + + Vector 262 Occ=0.000000D+00 E= 1.801504D+00 Symmetry=eg + MO Center= 9.7D-14, 2.3D-13, 1.0D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.403250 1 C py 44 -3.403250 2 C py + 68 -1.180890 3 Br s 164 1.177197 5 Br s + 212 -1.180890 6 Br s 260 1.177197 7 Br s + 12 -0.921799 1 C px 43 0.921799 2 C px + 78 -0.607352 3 Br px 222 0.607352 6 Br px + + Vector 263 Occ=0.000000D+00 E= 1.855957D+00 Symmetry=a1g + MO Center= 6.8D-14, 5.6D-15, -2.9D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.469125 1 C pz 45 -1.469125 2 C pz + 5 0.860007 1 C s 36 0.860007 2 C s + 3 -0.670154 1 C s 34 -0.670154 2 C s + 68 -0.659409 3 Br s 116 -0.659409 4 Br s + 164 -0.659409 5 Br s 212 -0.659409 6 Br s + + Vector 264 Occ=0.000000D+00 E= 1.869344D+00 Symmetry=eg + MO Center= 9.5D-14, 6.7D-14, 1.7D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.330403 1 C px 43 -4.330403 2 C px + 13 2.529187 1 C py 44 -2.529187 2 C py + 116 -1.974896 4 Br s 308 -1.974896 8 Br s + 164 1.454926 5 Br s 260 1.454926 7 Br s + 126 0.779534 4 Br px 318 -0.779534 8 Br px + + Vector 265 Occ=0.000000D+00 E= 1.869344D+00 Symmetry=eg + MO Center= 5.0D-14, 7.6D-15, 4.8D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.330403 1 C py 44 -4.330403 2 C py + 12 -2.529187 1 C px 43 2.529187 2 C px + 68 -1.980209 3 Br s 212 -1.980209 6 Br s + 164 1.440412 5 Br s 260 1.440412 7 Br s + 127 -0.728318 4 Br py 319 0.728318 8 Br py + + Vector 266 Occ=0.000000D+00 E= 1.872422D+00 Symmetry=a1u + MO Center= 2.0D-13, 1.4D-13, -1.4D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.693814 3 Br d 2 247 -0.693814 6 Br d 2 + 147 0.600861 4 Br d -2 195 -0.600861 5 Br d -2 + 291 0.600861 7 Br d -2 339 -0.600861 8 Br d -2 + 98 -0.591006 3 Br d 2 242 0.591006 6 Br d 2 + 142 -0.511827 4 Br d -2 190 0.511827 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.878512D+00 Symmetry=a2g + MO Center= 2.4D-13, 6.7D-14, 1.4D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.729948 3 Br d 2 247 0.729948 6 Br d 2 + 147 0.632153 4 Br d -2 195 -0.632153 5 Br d -2 + 291 -0.632153 7 Br d -2 339 0.632153 8 Br d -2 + 98 -0.608803 3 Br d 2 242 -0.608803 6 Br d 2 + 142 -0.527238 4 Br d -2 190 0.527238 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.894169D+00 Symmetry=eu + MO Center= 2.0D-13, 1.2D-14, 2.6D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.709512 3 Br s 212 -0.709512 6 Br s + 101 -0.546129 3 Br d 0 245 0.546129 6 Br d 0 + 79 -0.461865 3 Br py 80 -0.461367 3 Br pz + 164 -0.460237 5 Br s 223 -0.461865 6 Br py + 224 -0.461367 6 Br pz 260 0.460237 7 Br s + + Vector 269 Occ=0.000000D+00 E= 1.894169D+00 Symmetry=eu + MO Center= 1.1D-13, -3.9D-14, 2.5D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.675355 4 Br s 308 -0.675355 8 Br s + 164 -0.553556 5 Br s 260 0.553556 7 Br s + 126 -0.529954 4 Br px 318 -0.529954 8 Br px + 149 -0.519838 4 Br d 0 341 0.519838 8 Br d 0 + 123 0.475221 4 Br px 315 0.475221 8 Br px + + Vector 270 Occ=0.000000D+00 E= 1.940597D+00 Symmetry=a2u + MO Center= 1.4D-13, 4.6D-14, 6.5D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 13.232357 1 C s 36 -13.232357 2 C s + 4 -2.047410 1 C s 35 2.047410 2 C s + 14 -1.859196 1 C pz 45 -1.859196 2 C pz + 11 -1.626382 1 C pz 42 -1.626382 2 C pz + 68 -1.552453 3 Br s 116 -1.552453 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.980359D+00 Symmetry=eu + MO Center= -5.2D-13, 1.8D-13, -4.6D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.876932 3 Br s 212 -1.876932 6 Br s + 12 1.581228 1 C px 43 1.581228 2 C px + 13 -1.526604 1 C py 44 -1.526604 2 C py + 80 -1.005784 3 Br pz 224 -1.005784 6 Br pz + 116 -0.967036 4 Br s 308 0.967036 8 Br s + + Vector 272 Occ=0.000000D+00 E= 1.980359D+00 Symmetry=eu + MO Center= -3.2D-14, 3.9D-15, 1.4D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.641966 5 Br s 260 -1.641966 7 Br s + 116 -1.608976 4 Br s 308 1.608976 8 Br s + 13 1.581228 1 C py 44 1.581228 2 C py + 12 1.526604 1 C px 43 1.526604 2 C px + 24 0.918177 1 C d 2 55 -0.918177 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.991397D+00 Symmetry=a1g + MO Center= 2.0D-13, 8.2D-15, -1.5D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.600794 1 C s 35 3.600794 2 C s + 5 -2.401113 1 C s 36 -2.401113 2 C s + 3 -1.132982 1 C s 34 -1.132982 2 C s + 11 -0.536618 1 C pz 42 0.536618 2 C pz + 68 0.504544 3 Br s 116 0.504544 4 Br s + + Vector 274 Occ=0.000000D+00 E= 1.992187D+00 Symmetry=eg + MO Center= -5.6D-15, 3.7D-13, 4.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.958525 1 C px 43 -0.958525 2 C px + 13 -0.930931 1 C py 44 0.930931 2 C py + 99 0.609044 3 Br d -2 243 0.609044 6 Br d -2 + 78 -0.572260 3 Br px 222 0.572260 6 Br px + 79 0.563177 3 Br py 223 -0.563177 6 Br py + + Vector 275 Occ=0.000000D+00 E= 1.992187D+00 Symmetry=eg + MO Center= 1.7D-13, -2.1D-13, 7.0D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.958525 1 C py 44 -0.958525 2 C py + 12 0.930931 1 C px 43 -0.930931 2 C px + 175 -0.621813 5 Br py 271 0.621813 7 Br py + 126 -0.607608 4 Br px 318 0.607608 8 Br px + 24 -0.519143 1 C d 2 55 -0.519143 2 C d 2 + + Vector 276 Occ=0.000000D+00 E= 2.007216D+00 Symmetry=a2u + MO Center= 7.1D-13, -1.2D-13, 1.6D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 20.421034 1 C s 36 -20.421034 2 C s + 14 -7.793365 1 C pz 45 -7.793365 2 C pz + 4 -4.447015 1 C s 35 4.447015 2 C s + 68 -1.266062 3 Br s 116 -1.266062 4 Br s + 164 -1.266062 5 Br s 212 1.266062 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.193430D+00 Symmetry=eg + MO Center= 1.5D-13, 5.8D-16, 9.0D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.987543 1 C px 43 -3.987543 2 C px + 13 3.553004 1 C py 44 -3.553004 2 C py + 116 -2.148342 4 Br s 308 -2.148342 8 Br s + 164 2.009991 5 Br s 260 2.009991 7 Br s + 126 1.067348 4 Br px 318 -1.067348 8 Br px + + Vector 278 Occ=0.000000D+00 E= 2.193430D+00 Symmetry=eg + MO Center= 1.9D-13, 1.2D-13, 1.5D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.987543 1 C py 44 -3.987543 2 C py + 12 -3.553004 1 C px 43 3.553004 2 C px + 68 -2.400814 3 Br s 212 -2.400814 6 Br s + 164 1.320223 5 Br s 260 1.320223 7 Br s + 116 1.080591 4 Br s 308 1.080591 8 Br s + + Vector 279 Occ=0.000000D+00 E= 2.201728D+00 Symmetry=eu + MO Center= -2.2D-13, -2.5D-13, 2.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.814552 1 C py 44 2.814552 2 C py + 12 2.538797 1 C px 43 2.538797 2 C px + 164 2.241162 5 Br s 260 -2.241162 7 Br s + 116 -2.111709 4 Br s 308 2.111709 8 Br s + 176 -1.001554 5 Br pz 272 -1.001554 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.201728D+00 Symmetry=eu + MO Center= 2.0D-13, 8.0D-14, 1.7D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.814552 1 C px 43 2.814552 2 C px + 13 -2.538797 1 C py 44 -2.538797 2 C py + 68 2.513131 3 Br s 212 -2.513131 6 Br s + 116 -1.368675 4 Br s 308 1.368675 8 Br s + 164 -1.144456 5 Br s 260 1.144456 7 Br s + + Vector 281 Occ=0.000000D+00 E= 2.271354D+00 Symmetry=a2u + MO Center= -1.8D-13, 7.6D-14, -5.0D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.997427 1 C s 35 -6.997427 2 C s + 3 -2.438725 1 C s 34 2.438725 2 C s + 68 -1.612856 3 Br s 116 -1.612856 4 Br s + 164 -1.612856 5 Br s 212 1.612856 6 Br s + 260 1.612856 7 Br s 308 1.612856 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.278663D+00 Symmetry=a1g + MO Center= 3.6D-13, 2.5D-13, 4.6D-12, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.808758 1 C s 35 4.808758 2 C s + 5 -3.524848 1 C s 36 -3.524848 2 C s + 14 3.309404 1 C pz 45 -3.309404 2 C pz + 3 -1.219361 1 C s 34 -1.219361 2 C s + 80 -1.168444 3 Br pz 128 -1.168444 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507530D+00 Symmetry=a1g + MO Center= -9.3D-13, 4.6D-15, 9.5D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.476076 1 C s 36 2.476076 2 C s + 4 2.309997 1 C s 35 2.309997 2 C s + 68 -2.119873 3 Br s 116 -2.119873 4 Br s + 164 -2.119873 5 Br s 212 -2.119873 6 Br s + 260 -2.119873 7 Br s 308 -2.119873 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.575794D+00 Symmetry=eg + MO Center= -3.9D-13, -2.9D-14, -5.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.983420 4 Br s 308 -1.983420 8 Br s + 9 1.950255 1 C px 40 -1.950255 2 C px + 164 1.476950 5 Br s 260 1.476950 7 Br s + 126 1.413559 4 Br px 318 -1.413559 8 Br px + 10 1.161421 1 C py 41 -1.161421 2 C py + + Vector 285 Occ=0.000000D+00 E= 2.575794D+00 Symmetry=eg + MO Center= 9.7D-14, -6.9D-14, 2.7D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 -1.997846 3 Br s 212 -1.997846 6 Br s + 10 1.950255 1 C py 41 -1.950255 2 C py + 164 1.437539 5 Br s 260 1.437539 7 Br s + 9 -1.161421 1 C px 40 1.161421 2 C px + 78 -1.084863 3 Br px 222 1.084863 6 Br px + + Vector 286 Occ=0.000000D+00 E= 2.583765D+00 Symmetry=eu + MO Center= 5.9D-13, -2.2D-13, 1.0D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.200678 3 Br s 212 -3.200678 6 Br s + 116 -1.739986 4 Br s 308 1.739986 8 Br s + 12 1.552028 1 C px 43 1.552028 2 C px + 79 -1.493109 3 Br py 223 -1.493109 6 Br py + 78 1.465678 3 Br px 164 -1.460692 5 Br s + + Vector 287 Occ=0.000000D+00 E= 2.583765D+00 Symmetry=eu + MO Center= 5.7D-13, 2.0D-13, 4.3D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.852494 5 Br s 260 2.852494 7 Br s + 116 2.691243 4 Br s 308 -2.691243 8 Br s + 175 -1.846525 5 Br py 271 -1.846525 7 Br py + 126 -1.753408 4 Br px 318 -1.753408 8 Br px + 13 -1.552028 1 C py 44 -1.552028 2 C py + + Vector 288 Occ=0.000000D+00 E= 2.672651D+00 Symmetry=a2u + MO Center= 6.6D-14, 4.3D-14, -7.6D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 11.073125 1 C s 35 -11.073125 2 C s + 11 -8.162814 1 C pz 42 -8.162814 2 C pz + 5 -5.705482 1 C s 36 5.705482 2 C s + 22 3.303410 1 C d 0 53 -3.303410 2 C d 0 + 3 -2.371770 1 C s 34 2.371770 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.691069D+00 Symmetry=a1g + MO Center= -3.1D-14, -2.9D-14, 6.6D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.884619 1 C pz 45 -1.884619 2 C pz + 4 1.831461 1 C s 35 1.831461 2 C s + 5 -1.465521 1 C s 36 -1.465521 2 C s + 17 0.568720 1 C d 0 48 0.568720 2 C d 0 + 3 -0.557757 1 C s 34 -0.557757 2 C s + + Vector 290 Occ=0.000000D+00 E= 2.947287D+00 Symmetry=eu + MO Center= -8.9D-15, -3.5D-13, -3.2D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.650140 3 Br s 212 -2.650140 6 Br s + 116 -1.440713 4 Br s 308 1.440713 8 Br s + 9 1.330257 1 C px 40 1.330257 2 C px + 164 -1.209427 5 Br s 260 1.209427 7 Br s + 10 -1.202632 1 C py 41 -1.202632 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.947287D+00 Symmetry=eu + MO Center= 2.1D-13, 8.2D-14, 1.8D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.361855 5 Br s 260 2.361855 7 Br s + 116 2.228322 4 Br s 308 -2.228322 8 Br s + 175 -1.474778 5 Br py 271 -1.474778 7 Br py + 126 -1.394305 4 Br px 318 -1.394305 8 Br px + 10 -1.330257 1 C py 41 -1.330257 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.961169D+00 Symmetry=a1u + MO Center= 9.1D-15, -1.3D-14, -1.5D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530461 1 C f -3 31 0.530461 1 C f 3 + 56 0.530461 2 C f -3 62 0.530461 2 C f 3 + 103 0.209095 3 Br d 2 247 -0.209095 6 Br d 2 + 147 0.181081 4 Br d -2 195 -0.181081 5 Br d -2 + 291 0.181081 7 Br d -2 339 -0.181081 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.045676D+00 Symmetry=eg + MO Center= -1.6D-13, 3.4D-13, 4.3D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.641005 1 C px 40 -1.641005 2 C px + 116 -1.232983 4 Br s 308 -1.232983 8 Br s + 68 1.112772 3 Br s 212 1.112772 6 Br s + 126 0.957776 4 Br px 318 -0.957776 8 Br px + 79 -0.692533 3 Br py 223 0.692533 6 Br py + + Vector 294 Occ=0.000000D+00 E= 3.045676D+00 Symmetry=eg + MO Center= 1.2D-13, -7.8D-14, -2.0D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.641005 1 C py 41 -1.641005 2 C py + 164 1.354322 5 Br s 260 1.354322 7 Br s + 175 1.064140 5 Br py 271 -1.064140 7 Br py + 68 -0.781266 3 Br s 212 -0.781266 6 Br s + 163 -0.623358 5 Br s 259 -0.623358 7 Br s + + Vector 295 Occ=0.000000D+00 E= 3.131921D+00 Symmetry=a2g + MO Center= -8.5D-15, -1.1D-14, 1.5D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547307 1 C f -3 31 0.547307 1 C f 3 + 56 -0.547307 2 C f -3 62 -0.547307 2 C f 3 + 103 0.237967 3 Br d 2 247 0.237967 6 Br d 2 + 147 0.206085 4 Br d -2 195 -0.206085 5 Br d -2 + 291 -0.206085 7 Br d -2 339 0.206085 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.162321D+00 Symmetry=a2u + MO Center= 4.4D-14, 3.8D-14, -6.5D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.790015 1 C s 35 -4.790015 2 C s + 5 3.808260 1 C s 36 -3.808260 2 C s + 11 -3.342639 1 C pz 42 -3.342639 2 C pz + 22 2.336638 1 C d 0 53 -2.336638 2 C d 0 + 14 -1.352796 1 C pz 45 -1.352796 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.293386D+00 Symmetry=eu + MO Center= -3.3D-15, -2.8D-14, -6.2D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767585 1 C py 44 0.767585 2 C py + 12 0.693953 1 C px 43 0.693953 2 C px + 30 -0.551655 1 C f 2 61 -0.551655 2 C f 2 + 16 -0.448388 1 C d -1 47 0.448388 2 C d -1 + 18 0.405376 1 C d 1 49 -0.405376 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.293386D+00 Symmetry=eu + MO Center= -7.0D-14, -4.2D-14, -7.1D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767585 1 C px 43 0.767585 2 C px + 13 -0.693953 1 C py 44 -0.693953 2 C py + 26 -0.551655 1 C f -2 57 -0.551655 2 C f -2 + 18 0.448388 1 C d 1 49 -0.448388 2 C d 1 + 68 0.433049 3 Br s 212 -0.433049 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.401703D+00 Symmetry=eg + MO Center= -1.4D-13, 9.2D-15, -6.2D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.510116 1 C d 1 54 1.510116 2 C d 1 + 12 -1.303329 1 C px 43 1.303329 2 C px + 9 0.859903 1 C px 40 -0.859903 2 C px + 18 -0.730380 1 C d 1 49 -0.730380 2 C d 1 + 24 0.566146 1 C d 2 55 0.566146 2 C d 2 + + Vector 300 Occ=0.000000D+00 E= 3.401703D+00 Symmetry=eg + MO Center= 1.2D-13, 3.1D-14, -5.6D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.510116 1 C d -1 52 1.510116 2 C d -1 + 13 1.303329 1 C py 44 -1.303329 2 C py + 10 -0.859903 1 C py 41 0.859903 2 C py + 16 -0.730380 1 C d -1 47 -0.730380 2 C d -1 + 20 0.566146 1 C d -2 51 0.566146 2 C d -2 + + Vector 301 Occ=0.000000D+00 E= 3.404780D+00 Symmetry=eu + MO Center= -8.8D-14, 7.1D-14, 5.4D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.995986 1 C d -2 51 -0.995986 2 C d -2 + 15 -0.705506 1 C d -2 46 0.705506 2 C d -2 + 26 -0.409530 1 C f -2 57 -0.409530 2 C f -2 + 23 0.365493 1 C d 1 54 -0.365493 2 C d 1 + 9 -0.342557 1 C px 40 -0.342557 2 C px + + Vector 302 Occ=0.000000D+00 E= 3.404780D+00 Symmetry=eu + MO Center= 6.1D-14, -1.1D-13, 6.6D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.995986 1 C d 2 55 -0.995986 2 C d 2 + 19 -0.705506 1 C d 2 50 0.705506 2 C d 2 + 30 -0.409530 1 C f 2 61 -0.409530 2 C f 2 + 21 -0.365493 1 C d -1 52 0.365493 2 C d -1 + 10 -0.342557 1 C py 41 -0.342557 2 C py + + Vector 303 Occ=0.000000D+00 E= 3.458271D+00 Symmetry=eg + MO Center= -1.6D-12, 8.9D-13, -1.2D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.104626 3 Br s 212 2.104626 6 Br s + 9 1.800742 1 C px 40 -1.800742 2 C px + 116 -1.660753 4 Br s 308 -1.660753 8 Br s + 20 1.339330 1 C d -2 51 1.339330 2 C d -2 + 126 1.190740 4 Br px 318 -1.190740 8 Br px + + Vector 304 Occ=0.000000D+00 E= 3.458271D+00 Symmetry=eg + MO Center= -1.0D-12, -2.2D-12, -1.3D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.173943 5 Br s 260 2.173943 7 Br s + 10 1.800742 1 C py 41 -1.800742 2 C py + 175 1.540556 5 Br py 271 -1.540556 7 Br py + 116 -1.471377 4 Br s 308 -1.471377 8 Br s + 24 1.339330 1 C d 2 55 1.339330 2 C d 2 + + Vector 305 Occ=0.000000D+00 E= 3.469649D+00 Symmetry=a2u + MO Center= 2.9D-12, 1.6D-12, -7.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.042380 1 C pz 42 4.042380 2 C pz + 5 3.627884 1 C s 36 -3.627884 2 C s + 22 -1.949519 1 C d 0 53 1.949519 2 C d 0 + 68 -1.782543 3 Br s 116 -1.782543 4 Br s + 164 -1.782543 5 Br s 212 1.782543 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.596262D+00 Symmetry=a1g + MO Center= 8.7D-14, -5.5D-14, 7.4D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.184225 1 C s 35 2.184225 2 C s + 5 1.639692 1 C s 36 1.639692 2 C s + 68 -1.465079 3 Br s 116 -1.465079 4 Br s + 164 -1.465079 5 Br s 212 -1.465079 6 Br s + 260 -1.465079 7 Br s 308 -1.465079 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.733492D+00 Symmetry=eu + MO Center= 4.1D-15, -2.3D-14, 1.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.033457 3 Br s 212 -2.033457 6 Br s + 20 1.489732 1 C d -2 51 -1.489732 2 C d -2 + 116 -1.105485 4 Br s 308 1.105485 8 Br s + 9 1.061662 1 C px 40 1.061662 2 C px + 10 -0.959781 1 C py 41 -0.959781 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.733492D+00 Symmetry=eu + MO Center= 1.0D-14, 2.3D-14, 1.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.812269 5 Br s 260 1.812269 7 Br s + 116 1.709782 4 Br s 308 -1.709782 8 Br s + 24 -1.489732 1 C d 2 55 1.489732 2 C d 2 + 175 -1.126517 5 Br py 271 -1.126517 7 Br py + 10 -1.061662 1 C py 41 -1.061662 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.854206D+00 Symmetry=a1g + MO Center= -1.3D-13, -9.2D-15, 4.7D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.065618 1 C d 0 53 1.065618 2 C d 0 + 3 -0.680478 1 C s 34 -0.680478 2 C s + 17 -0.667453 1 C d 0 48 -0.667453 2 C d 0 + 28 -0.538413 1 C f 0 59 0.538413 2 C f 0 + 8 0.504893 1 C pz 39 -0.504893 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.908123D+00 Symmetry=eg + MO Center= -2.8D-13, -5.0D-14, -1.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.722975 1 C px 43 -1.722975 2 C px + 23 -1.675900 1 C d 1 54 -1.675900 2 C d 1 + 116 -1.214374 4 Br s 308 -1.214374 8 Br s + 29 1.025671 1 C f 1 60 -1.025671 2 C f 1 + 68 0.837495 3 Br s 212 0.837495 6 Br s + + Vector 311 Occ=0.000000D+00 E= 3.908123D+00 Symmetry=eg + MO Center= -3.2D-14, 2.8D-14, 6.6D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.722975 1 C py 44 -1.722975 2 C py + 21 1.675900 1 C d -1 52 1.675900 2 C d -1 + 164 1.184647 5 Br s 260 1.184647 7 Br s + 27 -1.025671 1 C f -1 58 1.025671 2 C f -1 + 68 -0.918710 3 Br s 212 -0.918710 6 Br s + + Vector 312 Occ=0.000000D+00 E= 3.991631D+00 Symmetry=eg + MO Center= -2.7D-12, -1.9D-12, -6.6D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 1.128336 4 Br d -1 330 1.128336 8 Br d -1 + 143 -1.096958 4 Br d -1 335 -1.096958 8 Br d -1 + 188 1.022570 5 Br d 1 284 1.022570 7 Br d 1 + 193 -0.994073 5 Br d 1 289 -0.994073 7 Br d 1 + 91 0.513044 3 Br d 0 235 0.513044 6 Br d 0 + + Vector 313 Occ=0.000000D+00 E= 3.991631D+00 Symmetry=eg + MO Center= -1.1D-12, 6.2D-14, -6.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.898215 3 Br d -1 234 0.898215 6 Br d -1 + 95 -0.873255 3 Br d -1 239 -0.873255 6 Br d -1 + 92 -0.860735 3 Br d 1 236 -0.860735 6 Br d 1 + 97 0.836966 3 Br d 1 241 0.836966 6 Br d 1 + 188 -0.645347 5 Br d 1 284 -0.645347 7 Br d 1 + + Vector 314 Occ=0.000000D+00 E= 4.029195D+00 Symmetry=a1u + MO Center= 1.8D-12, 7.6D-13, -9.6D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.955048 4 Br d -1 188 -0.955048 5 Br d 1 + 284 0.955048 7 Br d 1 330 -0.955048 8 Br d -1 + 143 -0.948454 4 Br d -1 193 0.948454 5 Br d 1 + 289 -0.948454 7 Br d 1 335 0.948454 8 Br d -1 + 90 -0.699144 3 Br d -1 92 0.699144 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038474D+00 Symmetry=eu + MO Center= -7.0D-12, -2.7D-12, -6.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.901773 5 Br d 0 288 -0.901773 7 Br d 0 + 187 -0.886344 5 Br d 0 283 0.886344 7 Br d 0 + 144 -0.850928 4 Br d 0 336 0.850928 8 Br d 0 + 139 0.836368 4 Br d 0 331 -0.836368 8 Br d 0 + 189 0.705837 5 Br d 2 194 -0.708612 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038474D+00 Symmetry=eu + MO Center= -3.7D-12, 7.2D-13, -2.9D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.011923 3 Br d 0 240 1.011923 6 Br d 0 + 91 0.994608 3 Br d 0 235 -0.994608 6 Br d 0 + 89 -0.899705 3 Br d -2 94 0.899100 3 Br d -2 + 233 0.899705 6 Br d -2 238 -0.899100 6 Br d -2 + 144 0.549995 4 Br d 0 336 -0.549995 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.054685D+00 Symmetry=a1g + MO Center= 7.3D-12, 9.6D-13, -4.8D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.831568 3 Br d 0 139 -0.831568 4 Br d 0 + 187 -0.831568 5 Br d 0 235 -0.831568 6 Br d 0 + 283 -0.831568 7 Br d 0 331 -0.831568 8 Br d 0 + 96 0.817628 3 Br d 0 144 0.817628 4 Br d 0 + 192 0.817628 5 Br d 0 240 0.817628 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.058811D+00 Symmetry=eg + MO Center= -2.0D-12, -1.7D-12, 9.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.777745 4 Br d 2 333 0.777745 8 Br d 2 + 146 -0.762516 4 Br d 2 338 -0.762516 8 Br d 2 + 12 0.688374 1 C px 43 -0.688374 2 C px + 145 -0.652982 4 Br d 1 337 -0.652982 8 Br d 1 + 140 0.641789 4 Br d 1 144 -0.643982 4 Br d 0 + + Vector 319 Occ=0.000000D+00 E= 4.058811D+00 Symmetry=eg + MO Center= -1.2D-12, 2.4D-12, 5.5D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.833175 3 Br d -2 233 0.833175 6 Br d -2 + 94 -0.817272 3 Br d -2 238 -0.817272 6 Br d -2 + 13 -0.688374 1 C py 44 0.688374 2 C py + 189 -0.649655 5 Br d 2 285 -0.649655 7 Br d 2 + 194 0.639253 5 Br d 2 290 0.639253 7 Br d 2 + + Vector 320 Occ=0.000000D+00 E= 4.071894D+00 Symmetry=a2u + MO Center= 7.2D-12, 5.4D-13, 4.9D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.226226 1 C s 36 -9.226226 2 C s + 14 -3.535616 1 C pz 45 -3.535616 2 C pz + 96 -0.824425 3 Br d 0 144 -0.824425 4 Br d 0 + 192 -0.824425 5 Br d 0 240 0.824425 6 Br d 0 + 288 0.824425 7 Br d 0 336 0.824425 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077118D+00 Symmetry=a2g + MO Center= -6.8D-12, -3.2D-12, 7.8D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.862235 4 Br d -1 193 0.862235 5 Br d 1 + 289 0.862235 7 Br d 1 335 -0.862235 8 Br d -1 + 138 0.826131 4 Br d -1 188 -0.826131 5 Br d 1 + 284 -0.826131 7 Br d 1 330 0.826131 8 Br d -1 + 98 0.701953 3 Br d 2 242 0.701953 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.093008D+00 Symmetry=eu + MO Center= 5.9D-12, 5.7D-12, 6.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.259711 5 Br d 1 289 1.259711 7 Br d 1 + 188 1.213125 5 Br d 1 284 -1.213125 7 Br d 1 + 143 -1.194139 4 Br d -1 335 1.194139 8 Br d -1 + 138 1.151195 4 Br d -1 330 -1.151195 8 Br d -1 + 198 0.479543 5 Br d 1 294 -0.479543 7 Br d 1 + + Vector 323 Occ=0.000000D+00 E= 4.093008D+00 Symmetry=eu + MO Center= 2.8D-12, -1.4D-12, 7.0D-14, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.023067 3 Br d 1 241 -1.023067 6 Br d 1 + 95 -1.009515 3 Br d -1 239 1.009515 6 Br d -1 + 92 -0.982673 3 Br d 1 236 0.982673 6 Br d 1 + 90 0.966659 3 Br d -1 234 -0.966659 6 Br d -1 + 143 -0.713210 4 Br d -1 335 0.713210 8 Br d -1 + + Vector 324 Occ=0.000000D+00 E= 4.170890D+00 Symmetry=a1u + MO Center= -2.4D-12, -8.8D-13, -8.8D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.143545 3 Br d 2 242 1.143545 6 Br d 2 + 93 1.045023 3 Br d 2 237 -1.045023 6 Br d 2 + 142 -0.990339 4 Br d -2 190 0.990339 5 Br d -2 + 286 -0.990339 7 Br d -2 334 0.990339 8 Br d -2 + 137 0.905017 4 Br d -2 185 -0.905017 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.218749D+00 Symmetry=eg + MO Center= 3.7D-13, 1.5D-12, -9.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 -0.898133 5 Br d -2 286 -0.898133 7 Br d -2 + 96 0.883113 3 Br d 0 240 0.883113 6 Br d 0 + 185 0.829443 5 Br d -2 281 0.829443 7 Br d -2 + 142 -0.808013 4 Br d -2 334 -0.808013 8 Br d -2 + 91 -0.753220 3 Br d 0 137 0.750241 4 Br d -2 + + Vector 326 Occ=0.000000D+00 E= 4.218749D+00 Symmetry=eg + MO Center= -3.2D-13, -1.5D-12, -1.1D-11, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.191982 3 Br d 2 242 -1.191982 6 Br d 2 + 93 1.087693 3 Br d 2 237 1.087693 6 Br d 2 + 192 0.798693 5 Br d 0 288 0.798693 7 Br d 0 + 191 -0.764664 5 Br d -1 287 -0.764664 7 Br d -1 + 144 -0.730904 4 Br d 0 336 -0.730904 8 Br d 0 + + Vector 327 Occ=0.000000D+00 E= 4.230008D+00 Symmetry=eu + MO Center= -2.8D-12, -4.6D-13, 1.1D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.062142 3 Br d 2 242 1.062142 6 Br d 2 + 93 0.968116 3 Br d 2 237 -0.968116 6 Br d 2 + 191 -0.835579 5 Br d -1 287 0.835579 7 Br d -1 + 186 0.812696 5 Br d -1 282 -0.812696 7 Br d -1 + 13 -0.796428 1 C py 44 -0.796428 2 C py + + Vector 328 Occ=0.000000D+00 E= 4.230008D+00 Symmetry=eu + MO Center= -3.4D-12, -1.7D-12, 9.4D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796428 1 C px 43 0.796428 2 C px + 96 -0.769136 3 Br d 0 190 0.767514 5 Br d -2 + 240 0.769136 6 Br d 0 286 -0.767514 7 Br d -2 + 13 -0.720014 1 C py 44 -0.720014 2 C py + 142 0.711167 4 Br d -2 185 -0.712564 5 Br d -2 + + Vector 329 Occ=0.000000D+00 E= 4.254763D+00 Symmetry=a2g + MO Center= 1.7D-12, 3.5D-13, 1.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.006966 3 Br d 2 242 1.006966 6 Br d 2 + 93 -0.887479 3 Br d 2 237 -0.887479 6 Br d 2 + 142 0.872058 4 Br d -2 190 -0.872058 5 Br d -2 + 286 -0.872058 7 Br d -2 334 0.872058 8 Br d -2 + 137 -0.768579 4 Br d -2 185 0.768579 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.273966D+00 Symmetry=a1g + MO Center= 8.8D-13, 3.7D-13, -6.0D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.731944 1 C pz 45 -1.731944 2 C pz + 145 0.858042 4 Br d 1 191 0.858042 5 Br d -1 + 287 0.858042 7 Br d -1 337 0.858042 8 Br d 1 + 140 -0.750021 4 Br d 1 186 -0.750021 5 Br d -1 + 282 -0.750021 7 Br d -1 332 -0.750021 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.295165D+00 Symmetry=a2u + MO Center= 1.0D-12, 3.6D-13, 6.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.444459 1 C pz 45 3.444459 2 C pz + 5 -2.974411 1 C s 36 2.974411 2 C s + 145 1.133253 4 Br d 1 191 1.133253 5 Br d -1 + 287 -1.133253 7 Br d -1 337 -1.133253 8 Br d 1 + 140 -0.990698 4 Br d 1 186 -0.990698 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.317688D+00 Symmetry=eg + MO Center= 1.3D-12, 3.1D-13, -5.3D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.497818 1 C py 44 -1.497818 2 C py + 142 -0.964006 4 Br d -2 334 -0.964006 8 Br d -2 + 21 -0.947414 1 C d -1 52 -0.947414 2 C d -1 + 192 0.913140 5 Br d 0 288 0.913140 7 Br d 0 + 137 0.895341 4 Br d -2 329 0.895341 8 Br d -2 + + Vector 333 Occ=0.000000D+00 E= 4.317688D+00 Symmetry=eg + MO Center= 8.2D-13, 3.5D-13, -4.8D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.497818 1 C px 43 -1.497818 2 C px + 144 -1.024063 4 Br d 0 336 -1.024063 8 Br d 0 + 23 0.947414 1 C d 1 54 0.947414 2 C d 1 + 98 0.941339 3 Br d 2 242 0.941339 6 Br d 2 + 139 0.906682 4 Br d 0 331 0.906682 8 Br d 0 + + Vector 334 Occ=0.000000D+00 E= 4.334399D+00 Symmetry=eu + MO Center= 1.6D-12, 6.3D-13, 5.2D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.938418 5 Br d -2 286 -0.938418 7 Br d -2 + 142 0.907413 4 Br d -2 334 -0.907413 8 Br d -2 + 185 -0.862640 5 Br d -2 281 0.862640 7 Br d -2 + 96 0.857791 3 Br d 0 240 -0.857791 6 Br d 0 + 137 -0.836641 4 Br d -2 329 0.836641 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.334399D+00 Symmetry=eu + MO Center= 1.2D-12, 5.0D-13, 5.0D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.100433 3 Br d 2 242 -1.100433 6 Br d 2 + 93 -0.998498 3 Br d 2 237 0.998498 6 Br d 2 + 192 0.764494 5 Br d 0 288 -0.764494 7 Br d 0 + 144 -0.721244 4 Br d 0 187 -0.723175 5 Br d 0 + 283 0.723175 7 Br d 0 336 0.721244 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.555071D+00 Symmetry=a2u + MO Center= -3.9D-15, 2.1D-14, 1.1D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.675103 1 C s 35 -5.675103 2 C s + 3 -2.088599 1 C s 34 2.088599 2 C s + 5 -1.619693 1 C s 36 1.619693 2 C s + 68 -1.081625 3 Br s 116 -1.081625 4 Br s + 164 -1.081625 5 Br s 212 1.081625 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.632938D+00 Symmetry=eg + MO Center= -5.4D-12, -9.1D-12, -1.9D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.422454 3 Br s 212 2.422454 6 Br s + 116 -2.237408 4 Br s 308 -2.237408 8 Br s + 12 2.078506 1 C px 43 -2.078506 2 C px + 9 1.818755 1 C px 40 -1.818755 2 C px + 126 1.537199 4 Br px 318 -1.537199 8 Br px + + Vector 338 Occ=0.000000D+00 E= 4.632938D+00 Symmetry=eg + MO Center= -4.7D-12, 3.9D-12, -6.9D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.690373 5 Br s 260 2.690373 7 Br s + 13 2.078506 1 C py 44 -2.078506 2 C py + 175 1.874882 5 Br py 271 -1.874882 7 Br py + 10 1.818755 1 C py 41 -1.818755 2 C py + 116 -1.505441 4 Br s 308 -1.505441 8 Br s + + Vector 339 Occ=0.000000D+00 E= 4.657507D+00 Symmetry=eu + MO Center= -4.9D-13, 9.4D-12, 1.1D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.010178 3 Br s 212 -4.010178 6 Br s + 116 -2.178687 4 Br s 308 2.178687 8 Br s + 12 2.037943 1 C px 43 2.037943 2 C px + 13 -1.843904 1 C py 44 -1.843904 2 C py + 164 -1.831490 5 Br s 260 1.831490 7 Br s + + Vector 340 Occ=0.000000D+00 E= 4.657507D+00 Symmetry=eu + MO Center= 6.7D-12, -5.4D-12, 1.6D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.573143 5 Br s 260 3.573143 7 Br s + 116 3.372689 4 Br s 308 -3.372689 8 Br s + 175 -2.148922 5 Br py 271 -2.148922 7 Br py + 13 -2.037943 1 C py 44 -2.037943 2 C py + 126 -2.034447 4 Br px 318 -2.034447 8 Br px + + Vector 341 Occ=0.000000D+00 E= 4.697265D+00 Symmetry=a2u + MO Center= -2.7D-14, 2.0D-13, 4.1D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.189931 1 C s 35 -14.189931 2 C s + 11 -10.561431 1 C pz 42 -10.561431 2 C pz + 22 4.371085 1 C d 0 53 -4.371085 2 C d 0 + 3 -3.032229 1 C s 34 3.032229 2 C s + 5 -2.384424 1 C s 36 2.384424 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.710149D+00 Symmetry=a1g + MO Center= 4.0D-12, 9.8D-13, -4.0D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.854628 1 C s 35 2.854628 2 C s + 5 2.726553 1 C s 36 2.726553 2 C s + 68 -2.286409 3 Br s 116 -2.286409 4 Br s + 164 -2.286409 5 Br s 212 -2.286409 6 Br s + 260 -2.286409 7 Br s 308 -2.286409 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.579956D+00 Symmetry=eg + MO Center= 2.8D-15, 4.0D-15, 4.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -2.450399 4 Br s 306 -2.450399 8 Br s + 66 2.420852 3 Br s 210 2.420852 6 Br s + 113 1.656863 4 Br s 305 1.656863 8 Br s + 65 -1.636884 3 Br s 209 -1.636884 6 Br s + 115 1.621988 4 Br s 307 1.621988 8 Br s + + Vector 344 Occ=0.000000D+00 E= 7.579956D+00 Symmetry=eg + MO Center= 2.8D-15, 1.7D-15, 3.2D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 2.812418 5 Br s 258 2.812418 7 Br s + 161 -1.901646 5 Br s 257 -1.901646 7 Br s + 163 -1.861619 5 Br s 259 -1.861619 7 Br s + 164 1.590689 5 Br s 260 1.590689 7 Br s + 66 -1.431797 3 Br s 210 -1.431797 6 Br s + + Vector 345 Occ=0.000000D+00 E= 7.606202D+00 Symmetry=a2u + MO Center= 1.0D-14, -4.7D-15, -1.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.834174 1 C s 36 -3.834174 2 C s + 66 -1.990293 3 Br s 114 -1.990293 4 Br s + 162 -1.990293 5 Br s 210 1.990293 6 Br s + 258 1.990293 7 Br s 306 1.990293 8 Br s + 4 -1.766512 1 C s 35 1.766512 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.666268D+00 Symmetry=a1g + MO Center= 1.2D-12, 6.6D-13, 1.5D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.643750 1 C s 36 2.643750 2 C s + 66 -2.027705 3 Br s 114 -2.027705 4 Br s + 162 -2.027705 5 Br s 210 -2.027705 6 Br s + 258 -2.027705 7 Br s 306 -2.027705 8 Br s + 67 1.476334 3 Br s 68 -1.475027 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.703858D+00 Symmetry=eu + MO Center= -3.2D-13, 2.9D-13, 2.7D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859284 3 Br s 210 -2.859284 6 Br s + 67 -1.972317 3 Br s 211 1.972317 6 Br s + 65 -1.912022 3 Br s 209 1.912022 6 Br s + 68 1.661375 3 Br s 212 -1.661375 6 Br s + 114 -1.554405 4 Br s 306 1.554405 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.703858D+00 Symmetry=eu + MO Center= -8.7D-13, -9.6D-13, -6.9D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548244 5 Br s 258 2.548244 7 Br s + 114 2.404181 4 Br s 306 -2.404181 8 Br s + 163 1.757764 5 Br s 259 -1.757764 7 Br s + 161 1.704028 5 Br s 257 -1.704028 7 Br s + 115 -1.658389 4 Br s 307 1.658389 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203273D+01 Symmetry=a1g + MO Center= -2.6D-16, 4.9D-17, 1.3D-12, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.295462 1 C s 35 2.295462 2 C s + 3 -1.578129 1 C s 34 -1.578129 2 C s + 2 1.248531 1 C s 33 1.248531 2 C s + 1 -0.984733 1 C s 32 -0.984733 2 C s + 5 -0.567486 1 C s 36 -0.567486 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.212749D+01 Symmetry=a2u + MO Center= -5.2D-17, 3.2D-16, -1.4D-12, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.300255 1 C s 36 3.300255 2 C s + 4 3.029002 1 C s 35 -3.029002 2 C s + 3 -1.704482 1 C s 34 1.704482 2 C s + 2 1.252607 1 C s 33 -1.252607 2 C s + 14 1.025887 1 C pz 45 1.025887 2 C pz + center of mass -------------- @@ -50240,190 +32820,190 @@ vdw 4 DOI 10.1002/jcc.21759 moments of inertia (a.u.) ------------------ - 6479.019157196895 0.000000000000 0.000000000000 - 0.000000000000 6479.019157196895 -0.000000000000 - 0.000000000000 -0.000000000000 5648.187111812380 - + 6477.993928757337 0.000000000000 0.000000000000 + 0.000000000000 6477.993928757337 -0.000000000000 + 0.000000000000 -0.000000000000 5654.300657023130 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + + 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 -86.626104 -661.728989 -661.728989 1236.831874 + 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 + + 2 2 0 0 -86.481867 -662.326238 -662.326238 1238.170609 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 -86.626104 -661.728989 -661.728989 1236.831874 + 2 1 0 1 -0.000000 0.000000 0.000000 -0.000000 + 2 0 2 0 -86.481867 -662.326238 -662.326238 1238.170609 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -89.179745 -846.547653 -846.547653 1603.915561 - + 2 0 0 2 -89.035258 -845.574120 -845.574120 1602.112982 + Line search: - step= 1.00 grad=-4.2D-05 hess= 2.9D-05 energy= -15528.350546 mode=downhill - new step= 0.72 predicted energy= -15528.350548 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 + step= 1.00 grad=-2.3D-05 hess= 6.5D-06 energy= -15528.031234 mode=downhill + new step= 1.77 predicted energy= -15528.031238 + 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 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 -0.00000000 0.00000000 0.77700638 - 2 C 6.0000 0.00000000 0.00000000 -0.77700638 - 3 Br 35.0000 -1.28472360 1.28472360 1.44895593 - 4 Br 35.0000 1.75496508 0.47024148 1.44895593 - 5 Br 35.0000 -0.47024148 -1.75496508 1.44895593 - 6 Br 35.0000 1.28472360 -1.28472360 -1.44895593 - 7 Br 35.0000 0.47024148 1.75496508 -1.44895593 - 8 Br 35.0000 -1.75496508 -0.47024148 -1.44895593 - + 1 C 6.0000 0.00000000 -0.00000000 0.77716006 + 2 C 6.0000 -0.00000000 0.00000000 -0.77716006 + 3 Br 35.0000 -1.28505969 1.28505969 1.44903269 + 4 Br 35.0000 1.75542418 0.47036449 1.44903269 + 5 Br 35.0000 -0.47036449 -1.75542418 1.44903269 + 6 Br 35.0000 1.28505969 -1.28505969 -1.44903269 + 7 Br 35.0000 0.47036449 1.75542418 -1.44903269 + 8 Br 35.0000 -1.75542418 -0.47036449 -1.44903269 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.0305905523 + + Effective nuclear repulsion energy (a.u.) 3379.3891007886 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 -0.00000000 0.00000000 0.77700638 - 2 C 6.0000 0.00000000 0.00000000 -0.77700638 - 3 Br 35.0000 -1.28472360 1.28472360 1.44895593 - 4 Br 35.0000 1.75496508 0.47024148 1.44895593 - 5 Br 35.0000 -0.47024148 -1.75496508 1.44895593 - 6 Br 35.0000 1.28472360 -1.28472360 -1.44895593 - 7 Br 35.0000 0.47024148 1.75496508 -1.44895593 - 8 Br 35.0000 -1.75496508 -0.47024148 -1.44895593 - + 1 C 6.0000 0.00000000 -0.00000000 0.77716006 + 2 C 6.0000 -0.00000000 0.00000000 -0.77716006 + 3 Br 35.0000 -1.28505969 1.28505969 1.44903269 + 4 Br 35.0000 1.75542418 0.47036449 1.44903269 + 5 Br 35.0000 -0.47036449 -1.75542418 1.44903269 + 6 Br 35.0000 1.28505969 -1.28505969 -1.44903269 + 7 Br 35.0000 0.47036449 1.75542418 -1.44903269 + 8 Br 35.0000 -1.75542418 -0.47036449 -1.44903269 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.0305905523 + + Effective nuclear repulsion energy (a.u.) 3379.3891007886 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55401 - 2 Stretch 1 3 1.93715 - 3 Stretch 1 4 1.93715 - 4 Stretch 1 5 1.93715 - 5 Stretch 2 6 1.93715 - 6 Stretch 2 7 1.93715 - 7 Stretch 2 8 1.93715 - 8 Bend 1 2 6 110.29633 - 9 Bend 1 2 7 110.29633 - 10 Bend 1 2 8 110.29633 - 11 Bend 2 1 3 110.29633 - 12 Bend 2 1 4 110.29633 - 13 Bend 2 1 5 110.29633 - 14 Bend 3 1 4 108.63366 - 15 Bend 3 1 5 108.63366 - 16 Bend 4 1 5 108.63366 - 17 Bend 6 2 7 108.63366 - 18 Bend 6 2 8 108.63366 - 19 Bend 7 2 8 108.63366 - 20 Torsion 3 1 2 6 180.00000 + 1 Stretch 1 2 1.55432 + 2 Stretch 1 3 1.93757 + 3 Stretch 1 4 1.93757 + 4 Stretch 1 5 1.93757 + 5 Stretch 2 6 1.93757 + 6 Stretch 2 7 1.93757 + 7 Stretch 2 8 1.93757 + 8 Bend 1 2 6 110.28932 + 9 Bend 1 2 7 110.28932 + 10 Bend 1 2 8 110.28932 + 11 Bend 2 1 3 110.28932 + 12 Bend 2 1 4 110.28932 + 13 Bend 2 1 5 110.28932 + 14 Bend 3 1 4 108.64088 + 15 Bend 3 1 5 108.64088 + 16 Bend 4 1 5 108.64088 + 17 Bend 6 2 7 108.64088 + 18 Bend 6 2 8 108.64088 + 19 Bend 7 2 8 108.64088 + 20 Torsion 3 1 2 6 -180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -50432,11 +33012,11 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -50450,19 +33030,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -50470,12 +33050,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50490,89 +33070,89 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 -0.00000000 0.00000000 0.77700638 - 2 C 6.0000 0.00000000 0.00000000 -0.77700638 - 3 Br 35.0000 -1.28472360 1.28472360 1.44895593 - 4 Br 35.0000 1.75496508 0.47024148 1.44895593 - 5 Br 35.0000 -0.47024148 -1.75496508 1.44895593 - 6 Br 35.0000 1.28472360 -1.28472360 -1.44895593 - 7 Br 35.0000 0.47024148 1.75496508 -1.44895593 - 8 Br 35.0000 -1.75496508 -0.47024148 -1.44895593 - + 1 C 6.0000 0.00000000 -0.00000000 0.77716006 + 2 C 6.0000 -0.00000000 0.00000000 -0.77716006 + 3 Br 35.0000 -1.28505969 1.28505969 1.44903269 + 4 Br 35.0000 1.75542418 0.47036449 1.44903269 + 5 Br 35.0000 -0.47036449 -1.75542418 1.44903269 + 6 Br 35.0000 1.28505969 -1.28505969 -1.44903269 + 7 Br 35.0000 0.47036449 1.75542418 -1.44903269 + 8 Br 35.0000 -1.75542418 -0.47036449 -1.44903269 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.0305905523 + + Effective nuclear repulsion energy (a.u.) 3379.3891007886 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55401 - 2 Stretch 1 3 1.93715 - 3 Stretch 1 4 1.93715 - 4 Stretch 1 5 1.93715 - 5 Stretch 2 6 1.93715 - 6 Stretch 2 7 1.93715 - 7 Stretch 2 8 1.93715 - 8 Bend 1 2 6 110.29633 - 9 Bend 1 2 7 110.29633 - 10 Bend 1 2 8 110.29633 - 11 Bend 2 1 3 110.29633 - 12 Bend 2 1 4 110.29633 - 13 Bend 2 1 5 110.29633 - 14 Bend 3 1 4 108.63366 - 15 Bend 3 1 5 108.63366 - 16 Bend 4 1 5 108.63366 - 17 Bend 6 2 7 108.63366 - 18 Bend 6 2 8 108.63366 - 19 Bend 7 2 8 108.63366 - 20 Torsion 3 1 2 6 180.00000 + 1 Stretch 1 2 1.55432 + 2 Stretch 1 3 1.93757 + 3 Stretch 1 4 1.93757 + 4 Stretch 1 5 1.93757 + 5 Stretch 2 6 1.93757 + 6 Stretch 2 7 1.93757 + 7 Stretch 2 8 1.93757 + 8 Bend 1 2 6 110.28932 + 9 Bend 1 2 7 110.28932 + 10 Bend 1 2 8 110.28932 + 11 Bend 2 1 3 110.28932 + 12 Bend 2 1 4 110.28932 + 13 Bend 2 1 5 110.28932 + 14 Bend 3 1 4 108.64088 + 15 Bend 3 1 5 108.64088 + 16 Bend 4 1 5 108.64088 + 17 Bend 6 2 7 108.64088 + 18 Bend 6 2 8 108.64088 + 19 Bend 7 2 8 108.64088 + 20 Torsion 3 1 2 6 -180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -50581,7 +33161,7 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -50590,42 +33170,42 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016770933834 + vdW contrib : -0.016767905462 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu 66 eu 67 eg 68 eg 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -50633,45 +33213,46 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 182.2 - Time prior to 1st pass: 182.2 - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated + Time after variat. SCF: 1541.2 + Time prior to 1st pass: 1541.2 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 506625431 - Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.20 26195886 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3505469291 -1.89D+04 8.73D-06 1.18D-05 185.9 - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3505466704 2.59D-07 4.23D-06 1.72D-05 189.6 + d= 0,ls=0.0,diis 1 -15528.0312335745 -1.89D+04 1.61D-05 4.52D-05 1559.8 + d= 0,ls=0.0,diis 2 -15528.0312381542 -4.58D-06 4.55D-06 9.71D-07 1578.5 + d= 0,ls=0.0,diis 3 -15528.0312381430 1.11D-08 2.24D-06 1.48D-06 1597.0 + d= 0,ls=0.0,diis 4 -15528.0312382831 -1.40D-07 9.41D-07 3.41D-07 1615.6 + d= 0,ls=0.0,diis 5 -15528.0312383238 -4.07D-08 3.23D-07 1.66D-08 1634.2 + d= 0,ls=0.0,diis 6 -15528.0312383251 -1.30D-09 5.17D-08 3.61D-10 1653.6 - Total DFT energy = -15528.350546670401 - One electron energy = -28352.904613754268 - Coulomb energy = 10010.471732527451 - Exchange-Corr. energy = -565.931485062014 - Nuclear repulsion energy = 3380.030590552265 + Total DFT energy = -15528.031238325082 + One electron energy = -28349.577633144494 + Coulomb energy = 10008.049343458806 + Exchange-Corr. energy = -565.875281522569 + Nuclear repulsion energy = 3379.389100788635 - Dispersion correction = -0.016770933834 + Dispersion correction = -0.016767905462 - Numeric. integr. density = 222.000000379307 + Numeric. integr. density = 222.000000760662 + + Total iterative time = 112.5s - Total iterative time = 7.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -50680,5677 +33261,3526 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= 2.8D-16, 4.3D-16, -3.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479870 5 Br s 415 -0.479870 7 Br s - 190 -0.383500 4 Br s 490 0.383500 8 Br s - 115 -0.096370 3 Br s 340 0.096370 6 Br s - 267 0.084346 5 Br s 417 -0.084346 7 Br s - 192 -0.067407 4 Br s 492 0.067407 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= 3.1D-16, 3.9D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498467 3 Br s 340 -0.498467 6 Br s - 190 -0.332692 4 Br s 490 0.332692 8 Br s - 265 -0.165775 5 Br s 415 0.165775 7 Br s - 117 0.087614 3 Br s 342 -0.087614 6 Br s - 192 -0.058476 4 Br s 492 0.058476 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= 3.9D-16, 8.3D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.505227 3 Br s 340 0.505227 6 Br s - 265 -0.295937 5 Br s 415 -0.295937 7 Br s - 190 -0.209290 4 Br s 490 -0.209290 8 Br s - 117 0.088802 3 Br s 342 0.088802 6 Br s - 267 -0.052016 5 Br s 417 -0.052016 7 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= -3.9D-16, 2.2D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 190 0.462552 4 Br s 490 0.462552 8 Br s - 265 -0.412526 5 Br s 415 -0.412526 7 Br s - 192 0.081301 4 Br s 492 0.081301 8 Br s - 267 -0.072509 5 Br s 417 -0.072509 7 Br s - 115 -0.050025 3 Br s 340 -0.050025 6 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a2u - MO Center= -1.1D-16, -1.7D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a1g - MO Center= 3.5D-16, -5.6D-17, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eg - MO Center= 1.7D-16, 1.7D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.322311 3 Br s 344 0.322311 6 Br s - 118 0.234577 3 Br s 343 0.234577 6 Br s - 194 -0.211441 4 Br s 494 -0.211441 8 Br s - 115 -0.157913 3 Br s 340 -0.157913 6 Br s - 193 -0.153886 4 Br s 493 -0.153886 8 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eg - MO Center= 0.0D+00, 8.3D-17, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.308162 5 Br s 419 0.308162 7 Br s - 194 -0.250097 4 Br s 494 -0.250097 8 Br s - 268 0.224279 5 Br s 418 0.224279 7 Br s - 193 -0.182020 4 Br s 493 -0.182020 8 Br s - 265 -0.150980 5 Br s 415 -0.150980 7 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eu - MO Center= 0.0D+00, -2.8D-17, 5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309539 5 Br s 419 -0.309539 7 Br s - 194 -0.247376 4 Br s 494 0.247376 8 Br s - 268 0.225292 5 Br s 418 -0.225292 7 Br s - 193 -0.180048 4 Br s 493 0.180048 8 Br s - 265 -0.151660 5 Br s 415 0.151660 7 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=eu - MO Center= -1.4D-16, -7.2D-16, -5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321535 3 Br s 344 -0.321535 6 Br s - 118 0.234023 3 Br s 343 -0.234023 6 Br s - 194 -0.214602 4 Br s 494 0.214602 8 Br s - 115 -0.157538 3 Br s 340 0.157538 6 Br s - 193 -0.156194 4 Br s 493 0.156194 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=a2u - MO Center= 2.9D-16, 4.4D-16, -1.3D-08, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279290D+01 Symmetry=a1g - MO Center= -1.4D-16, 2.8D-16, 1.3D-08, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=a2u - MO Center= 2.2D-16, 6.1D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366920 4 Br px 277 -0.366920 5 Br py - 427 -0.366920 7 Br py 501 0.366920 8 Br px - 126 -0.268604 3 Br px 127 0.268604 3 Br py - 351 -0.268604 6 Br px 352 0.268604 6 Br py - 128 0.147165 3 Br pz 203 0.147165 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=a1g - MO Center= 0.0D+00, -4.4D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366920 4 Br px 277 -0.366920 5 Br py - 427 0.366920 7 Br py 501 -0.366920 8 Br px - 126 -0.268604 3 Br px 127 0.268604 3 Br py - 351 0.268604 6 Br px 352 -0.268604 6 Br py - 128 0.147165 3 Br pz 203 0.147165 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eg - MO Center= 3.6D-16, 5.6D-17, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.468024 4 Br px 501 -0.468024 8 Br px - 126 0.313373 3 Br px 127 -0.313373 3 Br py - 351 -0.313373 6 Br px 352 0.313373 6 Br py - 203 0.187717 4 Br pz 503 -0.187717 8 Br pz - 128 -0.171694 3 Br pz 353 0.171694 6 Br pz - - Vector 16 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eg - MO Center= -1.4D-16, 1.9D-16, 4.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.517363 5 Br py 427 -0.517363 7 Br py - 201 0.224085 4 Br px 501 -0.224085 8 Br px - 126 -0.214695 3 Br px 127 0.214695 3 Br py - 351 0.214695 6 Br px 352 -0.214695 6 Br py - 278 -0.207506 5 Br pz 428 0.207506 7 Br pz - - Vector 17 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eu - MO Center= 0.0D+00, 2.8D-17, -7.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.490479 5 Br py 427 0.490479 7 Br py - 201 0.391931 4 Br px 501 0.391931 8 Br px - 278 -0.196723 5 Br pz 428 -0.196723 7 Br pz - 203 0.157197 4 Br pz 503 0.157197 8 Br pz - 276 0.131423 5 Br px 426 0.131423 7 Br px - - Vector 18 Occ=2.000000D+00 E=-5.656669D+01 Symmetry=eu - MO Center= 2.8D-17, -3.9D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.372950 3 Br px 127 -0.372950 3 Br py - 351 0.372950 6 Br px 352 -0.372950 6 Br py - 201 0.340074 4 Br px 501 0.340074 8 Br px - 128 -0.204336 3 Br pz 353 -0.204336 6 Br pz - 277 -0.169385 5 Br py 427 -0.169385 7 Br py - - Vector 19 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a1g - MO Center= -8.3D-17, -1.7D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379876 3 Br pz 203 0.379876 4 Br pz - 278 0.379876 5 Br pz 353 -0.379876 6 Br pz - 428 -0.379876 7 Br pz 503 -0.379876 8 Br pz - 201 -0.142155 4 Br px 277 0.142155 5 Br py - 427 -0.142155 7 Br py 501 0.142155 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=a2u - MO Center= 4.2D-17, 4.4D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379876 3 Br pz 203 0.379876 4 Br pz - 278 0.379876 5 Br pz 353 0.379876 6 Br pz - 428 0.379876 7 Br pz 503 0.379876 8 Br pz - 201 -0.142155 4 Br px 277 0.142155 5 Br py - 427 0.142155 7 Br py 501 -0.142155 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= 6.1D-16, 3.3D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.467537 3 Br pz 353 -0.467537 6 Br pz - 203 -0.462931 4 Br pz 503 0.462931 8 Br pz - 201 0.173237 4 Br px 501 -0.173237 8 Br px - 126 0.128081 3 Br px 127 -0.128078 3 Br py - 351 -0.128081 6 Br px 352 0.128078 6 Br py - - Vector 22 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eg - MO Center= 1.7D-16, 3.9D-16, -1.9D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.537206 5 Br pz 428 -0.537206 7 Br pz - 203 -0.272592 4 Br pz 503 0.272592 8 Br pz - 128 -0.264614 3 Br pz 353 0.264614 6 Br pz - 277 0.201031 5 Br py 427 -0.201031 7 Br py - 201 0.102007 4 Br px 501 -0.102007 8 Br px - - Vector 23 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= -5.6D-17, 3.3D-16, 1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.507780 5 Br pz 428 0.507780 7 Br pz - 203 -0.405805 4 Br pz 503 -0.405805 8 Br pz - 277 0.190019 5 Br py 427 0.190019 7 Br py - 201 0.151858 4 Br px 501 0.151858 8 Br px - 128 -0.101975 3 Br pz 353 -0.101975 6 Br pz - - Vector 24 Occ=2.000000D+00 E=-5.656265D+01 Symmetry=eu - MO Center= 2.8D-17, 6.1D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527458 3 Br pz 353 0.527458 6 Br pz - 203 -0.352042 4 Br pz 503 -0.352042 8 Br pz - 278 -0.175417 5 Br pz 428 -0.175417 7 Br pz - 126 0.144496 3 Br px 127 -0.144494 3 Br py - 351 0.144496 6 Br px 352 -0.144494 6 Br py - - Vector 25 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= 1.1D-16, 2.8D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.525843 5 Br px 426 0.525843 7 Br px - 202 -0.420681 4 Br py 502 -0.420681 8 Br py - 277 -0.140899 5 Br py 427 -0.140899 7 Br py - 201 0.112720 4 Br px 501 0.112720 8 Br px - 126 0.076982 3 Br px 127 0.076985 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= 2.8D-17, 4.4D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.400048 3 Br px 127 0.400048 3 Br py - 351 0.400048 6 Br px 352 0.400048 6 Br py - 202 0.364310 4 Br py 502 0.364310 8 Br py - 276 0.182165 5 Br px 426 0.182165 7 Br px - 201 -0.097618 4 Br px 501 -0.097618 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= 3.9D-16, 1.1D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.524756 5 Br px 426 -0.524756 7 Br px - 202 -0.422828 4 Br py 502 0.422828 8 Br py - 277 -0.140607 5 Br py 427 0.140607 7 Br py - 201 0.113295 4 Br px 501 -0.113295 8 Br px - 126 0.074615 3 Br px 127 0.074617 3 Br py - - Vector 28 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= -8.3D-17, -3.3D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.400496 3 Br px 127 0.400496 3 Br py - 351 -0.400496 6 Br px 352 -0.400496 6 Br py - 202 0.361816 4 Br py 502 -0.361816 8 Br py - 276 0.185272 5 Br px 426 -0.185272 7 Br px - 201 -0.096949 4 Br px 501 0.096949 8 Br px - - Vector 29 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a2g - MO Center= 3.1D-16, 5.0D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a1u - MO Center= -1.2D-16, 2.8D-16, -5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049414D+01 Symmetry=a1g - MO Center= 2.4D-17, -3.6D-17, -6.6D-11, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390750 1 C s 58 0.390750 2 C s - 3 0.256655 1 C s 60 0.256655 2 C s - 4 0.130525 1 C s 61 0.130525 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049391D+01 Symmetry=a2u - MO Center= -3.2D-22, -1.6D-21, 6.6D-11, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390781 1 C s 58 -0.390781 2 C s - 3 0.256702 1 C s 60 -0.256702 2 C s - 4 0.130539 1 C s 61 -0.130539 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831155D+00 Symmetry=eg - MO Center= 5.6D-17, 4.7D-16, -1.7D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.363896 4 Br s 496 0.363896 8 Br s - 271 -0.316966 5 Br s 421 -0.316966 7 Br s - 197 0.288359 4 Br s 497 0.288359 8 Br s - 194 -0.270599 4 Br s 494 -0.270599 8 Br s - 272 -0.251171 5 Br s 422 -0.251171 7 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831155D+00 Symmetry=eg - MO Center= 5.0D-10, -4.0D-10, -9.9D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.393096 3 Br s 346 0.393096 6 Br s - 122 0.311498 3 Br s 347 0.311498 6 Br s - 119 -0.292312 3 Br s 344 -0.292312 6 Br s - 271 -0.237191 5 Br s 421 -0.237191 7 Br s - 272 -0.187955 5 Br s 422 -0.187955 7 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831154D+00 Symmetry=eu - MO Center= -9.3D-11, -8.0D-11, 6.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374340 5 Br s 421 -0.374340 7 Br s - 196 -0.299164 4 Br s 496 0.299164 8 Br s - 272 0.296291 5 Br s 422 -0.296291 7 Br s - 269 -0.278213 5 Br s 419 0.278213 7 Br s - 197 -0.236789 4 Br s 497 0.236789 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831154D+00 Symmetry=eu - MO Center= -4.0D-10, 4.6D-10, 9.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388847 3 Br s 346 -0.388847 6 Br s - 122 0.307774 3 Br s 347 -0.307774 6 Br s - 119 -0.288995 3 Br s 344 0.288995 6 Br s - 196 -0.259529 4 Br s 496 0.259529 8 Br s - 197 -0.205418 4 Br s 497 0.205418 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831152D+00 Symmetry=a2u - MO Center= -1.2D-11, 1.6D-11, 4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279891 3 Br s 196 0.279891 4 Br s - 271 0.279891 5 Br s 346 -0.279891 6 Br s - 421 -0.279891 7 Br s 496 -0.279891 8 Br s - 122 0.221885 3 Br s 197 0.221885 4 Br s - 272 0.221885 5 Br s 347 -0.221885 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831150D+00 Symmetry=a1g - MO Center= -1.7D-16, -1.7D-16, 1.2D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279696 3 Br s 196 0.279696 4 Br s - 271 0.279696 5 Br s 346 0.279696 6 Br s - 421 0.279696 7 Br s 496 0.279696 8 Br s - 122 0.222181 3 Br s 197 0.222181 4 Br s - 272 0.222181 5 Br s 347 0.222181 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641531D+00 Symmetry=eg - MO Center= 3.9D-16, -5.6D-17, 5.0D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.283057 5 Br py 430 -0.283057 7 Br py - 129 -0.215490 3 Br px 130 0.215482 3 Br py - 354 0.215490 6 Br px 355 -0.215482 6 Br py - 277 -0.178150 5 Br py 427 0.178150 7 Br py - 283 0.172790 5 Br py 433 -0.172790 7 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641531D+00 Symmetry=eg - MO Center= -1.7D-16, 2.2D-16, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.333372 4 Br px 504 -0.333372 8 Br px - 201 -0.209817 4 Br px 501 0.209817 8 Br px - 207 0.203501 4 Br px 507 -0.203501 8 Br px - 280 0.176475 5 Br py 430 -0.176475 7 Br py - 206 0.133846 4 Br pz 506 -0.133846 8 Br pz - - Vector 41 Occ=2.000000D+00 E=-6.641530D+00 Symmetry=eu - MO Center= 1.4D-16, 5.0D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.239747 3 Br px 130 -0.239746 3 Br py - 354 0.239747 6 Br px 355 -0.239746 6 Br py - 204 0.218584 4 Br px 504 0.218584 8 Br px - 126 -0.150891 3 Br px 127 0.150891 3 Br py - 351 -0.150891 6 Br px 352 0.150891 6 Br py - - Vector 42 Occ=2.000000D+00 E=-6.641530D+00 Symmetry=eu - MO Center= 2.2D-16, 5.8D-16, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.315281 5 Br py 430 0.315281 7 Br py - 204 0.251965 4 Br px 504 0.251965 8 Br px - 277 -0.198431 5 Br py 427 -0.198431 7 Br py - 283 0.192458 5 Br py 433 0.192458 7 Br py - 201 -0.158581 4 Br px 501 -0.158581 8 Br px - - Vector 43 Occ=2.000000D+00 E=-6.641529D+00 Symmetry=a2u - MO Center= 4.2D-17, 7.2D-16, -1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235854 4 Br px 280 -0.235854 5 Br py - 430 -0.235854 7 Br py 504 0.235854 8 Br px - 129 -0.172657 3 Br px 130 0.172657 3 Br py - 354 -0.172657 6 Br px 355 0.172657 6 Br py - 201 -0.148447 4 Br px 277 0.148447 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641528D+00 Symmetry=a1g - MO Center= 1.4D-17, 5.6D-16, 1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235859 4 Br px 280 -0.235859 5 Br py - 430 0.235859 7 Br py 504 -0.235859 8 Br px - 129 -0.172661 3 Br px 130 0.172661 3 Br py - 354 0.172661 6 Br px 355 -0.172661 6 Br py - 201 -0.148449 4 Br px 277 0.148449 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=eg - MO Center= 1.3D-09, -3.8D-09, -6.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.333097 3 Br pz 356 -0.333097 6 Br pz - 206 -0.247099 4 Br pz 506 0.247099 8 Br pz - 128 -0.209493 3 Br pz 353 0.209493 6 Br pz - 134 0.203201 3 Br pz 359 -0.203201 6 Br pz - 203 0.155407 4 Br pz 503 -0.155407 8 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=eg - MO Center= -8.6D-10, 2.8D-09, -4.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.334977 5 Br pz 431 -0.334977 7 Br pz - 206 -0.241965 4 Br pz 506 0.241965 8 Br pz - 278 -0.210675 5 Br pz 428 0.210675 7 Br pz - 284 0.204348 5 Br pz 434 -0.204348 7 Br pz - 203 0.152178 4 Br pz 503 -0.152178 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=eu - MO Center= -1.2D-09, 3.7D-09, 6.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339553 3 Br pz 356 0.339553 6 Br pz - 206 -0.226628 4 Br pz 506 -0.226628 8 Br pz - 128 -0.213554 3 Br pz 353 -0.213554 6 Br pz - 134 0.207141 3 Br pz 359 0.207141 6 Br pz - 203 0.142532 4 Br pz 503 0.142532 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628863D+00 Symmetry=eu - MO Center= 9.1D-10, -2.7D-09, 4.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.326885 5 Br pz 431 0.326885 7 Br pz - 206 -0.261238 4 Br pz 506 -0.261238 8 Br pz - 278 -0.205586 5 Br pz 428 -0.205586 7 Br pz - 284 0.199413 5 Br pz 434 0.199413 7 Br pz - 203 0.164300 4 Br pz 503 0.164300 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628862D+00 Symmetry=a2u - MO Center= -1.7D-10, -5.8D-12, -7.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244551 3 Br pz 206 0.244551 4 Br pz - 281 0.244551 5 Br pz 356 0.244551 6 Br pz - 431 0.244551 7 Br pz 506 0.244551 8 Br pz - 128 -0.153801 3 Br pz 203 -0.153801 4 Br pz - 278 -0.153801 5 Br pz 353 -0.153801 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628862D+00 Symmetry=a1g - MO Center= 3.6D-16, 1.7D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244543 3 Br pz 206 0.244543 4 Br pz - 281 0.244543 5 Br pz 356 -0.244543 6 Br pz - 431 -0.244543 7 Br pz 506 -0.244543 8 Br pz - 128 -0.153802 3 Br pz 203 -0.153802 4 Br pz - 278 -0.153802 5 Br pz 353 0.153802 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628700D+00 Symmetry=a2g - MO Center= 1.1D-16, 1.7D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253363 4 Br py 279 0.253363 5 Br px - 429 -0.253363 7 Br px 505 -0.253363 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628700D+00 Symmetry=a1u - MO Center= 3.2D-11, 5.7D-11, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253356 4 Br py 279 0.253356 5 Br px - 429 0.253356 7 Br px 505 0.253356 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159342 4 Br py 276 -0.159342 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628699D+00 Symmetry=eu - MO Center= -1.8D-15, -1.8D-15, -4.7D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.257510 3 Br px 130 0.257546 3 Br py - 354 0.257510 6 Br px 355 0.257546 6 Br py - 205 0.234823 4 Br py 505 0.234823 8 Br py - 126 -0.161953 3 Br px 127 -0.161976 3 Br py - 351 -0.161953 6 Br px 352 -0.161976 6 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628699D+00 Symmetry=eu - MO Center= -1.1D-15, -1.1D-16, -1.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.338654 5 Br px 429 0.338654 7 Br px - 205 -0.270630 4 Br py 505 -0.270630 8 Br py - 276 -0.212987 5 Br px 426 -0.212987 7 Br px - 282 0.206591 5 Br px 432 0.206591 7 Br px - 202 0.170205 4 Br py 502 0.170205 8 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628699D+00 Symmetry=eg - MO Center= 1.3D-11, -1.3D-11, -1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.262293 3 Br px 130 0.262293 3 Br py - 354 -0.262293 6 Br px 355 -0.262293 6 Br py - 205 0.179041 4 Br py 279 0.179121 5 Br px - 429 -0.179121 7 Br px 505 -0.179041 8 Br py - 126 -0.164963 3 Br px 127 -0.164963 3 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628699D+00 Symmetry=eg - MO Center= -4.4D-11, -4.4D-11, 4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.310358 4 Br py 279 -0.310312 5 Br px - 429 0.310312 7 Br px 505 -0.310358 8 Br py - 202 -0.195193 4 Br py 276 0.195164 5 Br px - 426 -0.195164 7 Br px 502 0.195193 8 Br py - 208 0.189349 4 Br py 282 -0.189322 5 Br px - - Vector 57 Occ=2.000000D+00 E=-2.722789D+00 Symmetry=a1g - MO Center= -4.6D-11, -1.6D-11, -1.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263019 3 Br d -2 372 0.263019 6 Br d -2 - 226 -0.227781 4 Br d 2 301 0.227781 5 Br d 2 - 451 0.227781 7 Br d 2 526 -0.227781 8 Br d 2 - 225 0.197547 4 Br d 1 298 0.197547 5 Br d -1 - 448 0.197547 7 Br d -1 525 0.197547 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722788D+00 Symmetry=a2u - MO Center= -4.7D-11, -1.2D-11, 1.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263159 3 Br d -2 372 -0.263159 6 Br d -2 - 226 -0.227902 4 Br d 2 301 0.227902 5 Br d 2 - 451 -0.227902 7 Br d 2 526 0.227902 8 Br d 2 - 225 0.197162 4 Br d 1 298 0.197162 5 Br d -1 - 448 -0.197162 7 Br d -1 525 -0.197162 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722750D+00 Symmetry=eu - MO Center= -7.6D-10, 4.1D-10, -1.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.304284 5 Br d 2 451 -0.304284 7 Br d 2 - 298 0.265103 5 Br d -1 448 -0.265103 7 Br d -1 - 226 0.243434 4 Br d 2 526 -0.243434 8 Br d 2 - 225 -0.211907 4 Br d 1 525 0.211907 8 Br d 1 - 297 -0.175186 5 Br d -2 447 0.175186 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722750D+00 Symmetry=eu - MO Center= -3.2D-08, -6.5D-08, -7.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.364717 3 Br d -2 372 -0.364717 6 Br d -2 - 226 0.210317 4 Br d 2 526 -0.210317 8 Br d 2 - 148 -0.201620 3 Br d -1 150 -0.201505 3 Br d 1 - 373 0.201620 6 Br d -1 375 0.201505 6 Br d 1 - 225 -0.183686 4 Br d 1 525 0.183686 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722748D+00 Symmetry=eg - MO Center= 3.8D-08, 6.2D-08, 7.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 226 0.320729 4 Br d 2 526 0.320729 8 Br d 2 - 225 -0.279669 4 Br d 1 525 -0.279668 8 Br d 1 - 222 0.185038 4 Br d -2 522 0.185038 8 Br d -2 - 301 0.182918 5 Br d 2 451 0.182918 7 Br d 2 - 147 0.159770 3 Br d -2 298 0.159094 5 Br d -1 - - Vector 62 Occ=2.000000D+00 E=-2.722748D+00 Symmetry=eg - MO Center= -4.4D-09, 2.7D-09, 6.6D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.335317 3 Br d -2 372 0.335317 6 Br d -2 - 301 -0.264603 5 Br d 2 451 -0.264603 7 Br d 2 - 298 -0.231058 5 Br d -1 448 -0.231058 7 Br d -1 - 148 -0.185247 3 Br d -1 150 -0.185542 3 Br d 1 - 373 -0.185247 6 Br d -1 375 -0.185542 6 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719101D+00 Symmetry=a1g - MO Center= -2.1D-08, 3.1D-09, -2.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250434 4 Br d 1 298 0.250434 5 Br d -1 - 448 0.250434 7 Br d -1 525 0.250434 8 Br d 1 - 149 -0.204619 3 Br d 0 224 -0.204619 4 Br d 0 - 299 -0.204619 5 Br d 0 374 -0.204619 6 Br d 0 - 449 -0.204619 7 Br d 0 524 -0.204619 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719096D+00 Symmetry=a2u - MO Center= -1.3D-08, -3.7D-09, 2.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250751 4 Br d 1 298 0.250751 5 Br d -1 - 448 -0.250751 7 Br d -1 525 -0.250751 8 Br d 1 - 149 -0.204488 3 Br d 0 224 -0.204488 4 Br d 0 - 299 -0.204488 5 Br d 0 374 0.204488 6 Br d 0 - 449 0.204488 7 Br d 0 524 0.204488 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719086D+00 Symmetry=eu - MO Center= -3.7D-08, 2.3D-08, -4.9D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333464 5 Br d -1 448 -0.333464 7 Br d -1 - 299 -0.273920 5 Br d 0 449 0.273920 7 Br d 0 - 225 -0.266049 4 Br d 1 525 0.266049 8 Br d 1 - 224 0.218910 4 Br d 0 524 -0.218910 8 Br d 0 - 301 -0.138402 5 Br d 2 451 0.138402 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.719086D+00 Symmetry=eu - MO Center= 3.3D-09, -3.8D-08, -3.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.284536 3 Br d 0 374 -0.284536 6 Br d 0 - 148 0.253267 3 Br d -1 150 0.254442 3 Br d 1 - 373 -0.253267 6 Br d -1 375 -0.254442 6 Br d 1 - 225 0.232302 4 Br d 1 525 -0.232302 8 Br d 1 - 224 -0.189908 4 Br d 0 524 0.189908 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.719083D+00 Symmetry=eg - MO Center= 6.5D-08, 5.6D-09, 8.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.348736 4 Br d 1 525 0.348736 8 Br d 1 - 224 -0.286558 4 Br d 0 524 -0.286558 8 Br d 0 - 298 -0.216054 5 Br d -1 448 -0.216054 7 Br d -1 - 299 0.178988 5 Br d 0 449 0.178988 7 Br d 0 - 226 0.144665 4 Br d 2 526 0.144665 8 Br d 2 - - Vector 68 Occ=2.000000D+00 E=-2.719083D+00 Symmetry=eg - MO Center= 2.1D-09, 9.8D-09, -1.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.278782 5 Br d -1 448 0.278782 7 Br d -1 - 149 0.268783 3 Br d 0 374 0.268783 6 Br d 0 - 148 0.242284 3 Br d -1 373 0.242284 6 Br d -1 - 150 0.237126 3 Br d 1 375 0.237126 6 Br d 1 - 299 -0.227550 5 Br d 0 449 -0.227550 7 Br d 0 - - Vector 69 Occ=2.000000D+00 E=-2.718962D+00 Symmetry=eu - MO Center= -6.1D-08, 2.2D-08, -7.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.377391 5 Br d -2 447 -0.377391 7 Br d -2 - 222 0.300563 4 Br d -2 522 -0.300563 8 Br d -2 - 301 0.219874 5 Br d 2 451 -0.219874 7 Br d 2 - 226 -0.177517 4 Br d 2 526 0.177517 8 Br d 2 - 300 0.163939 5 Br d 1 450 -0.163939 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.718962D+00 Symmetry=eu - MO Center= -5.9D-09, -3.5D-09, -1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.453694 3 Br d 2 376 -0.453694 6 Br d 2 - 222 -0.264231 4 Br d -2 522 0.264231 8 Br d -2 - 226 0.147958 4 Br d 2 526 -0.147958 8 Br d 2 - 297 0.133160 5 Br d -2 447 -0.133160 7 Br d -2 - 150 0.125246 3 Br d 1 375 -0.125246 6 Br d 1 - - Vector 71 Occ=2.000000D+00 E=-2.718960D+00 Symmetry=eg - MO Center= 3.0D-08, -4.2D-08, 8.2D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.362890 5 Br d -2 447 0.362890 7 Br d -2 - 222 0.320449 4 Br d -2 522 0.320449 8 Br d -2 - 301 0.214502 5 Br d 2 451 0.214502 7 Br d 2 - 226 -0.192199 4 Br d 2 526 -0.192199 8 Br d 2 - 300 0.159449 5 Br d 1 450 0.159449 7 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.718960D+00 Symmetry=eg - MO Center= 3.0D-08, 2.2D-08, -4.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.459074 3 Br d 2 376 0.459074 6 Br d 2 - 222 -0.239006 4 Br d -2 522 -0.239006 8 Br d -2 - 297 0.167696 5 Br d -2 447 0.167696 7 Br d -2 - 226 0.128081 4 Br d 2 526 0.128081 8 Br d 2 - 150 0.126916 3 Br d 1 375 0.126916 6 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.718939D+00 Symmetry=a1u - MO Center= 3.8D-09, -3.0D-09, -1.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326850 3 Br d 2 376 -0.326850 6 Br d 2 - 222 0.283061 4 Br d -2 297 -0.283061 5 Br d -2 - 447 0.283061 7 Br d -2 522 -0.283061 8 Br d -2 - 226 -0.163425 4 Br d 2 301 -0.163425 5 Br d 2 - 451 0.163425 7 Br d 2 526 0.163425 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.718939D+00 Symmetry=a2g - MO Center= 3.0D-09, 4.4D-09, 1.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326857 3 Br d 2 376 0.326857 6 Br d 2 - 222 0.283066 4 Br d -2 297 -0.283066 5 Br d -2 - 447 -0.283066 7 Br d -2 522 0.283066 8 Br d -2 - 226 -0.163428 4 Br d 2 301 -0.163428 5 Br d 2 - 451 -0.163428 7 Br d 2 526 -0.163428 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708393D+00 Symmetry=eu - MO Center= -1.7D-09, 2.5D-10, -2.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.420153 5 Br d 1 450 -0.420153 7 Br d 1 - 223 0.334431 4 Br d -1 523 -0.334431 8 Br d -1 - 297 -0.142650 5 Br d -2 447 0.142650 7 Br d -2 - 298 0.116749 5 Br d -1 448 -0.116749 7 Br d -1 - 222 -0.109830 4 Br d -2 522 0.109830 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708393D+00 Symmetry=eu - MO Center= 2.4D-08, 1.5D-08, 5.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.321908 3 Br d -1 373 -0.321908 6 Br d -1 - 150 -0.318592 3 Br d 1 375 0.318592 6 Br d 1 - 223 0.294474 4 Br d -1 523 -0.294474 8 Br d -1 - 151 0.175190 3 Br d 2 376 -0.175190 6 Br d 2 - 300 -0.148427 5 Br d 1 450 0.148427 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708392D+00 Symmetry=eg - MO Center= -2.4D-08, -1.6D-08, -4.9D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.385609 5 Br d 1 450 0.385609 7 Br d 1 - 223 0.368615 4 Br d -1 523 0.368615 8 Br d -1 - 297 -0.123360 5 Br d -2 447 -0.123360 7 Br d -2 - 298 0.117267 5 Br d -1 448 0.117267 7 Br d -1 - 222 -0.116042 4 Br d -2 522 -0.116042 8 Br d -2 - - Vector 78 Occ=2.000000D+00 E=-2.708392D+00 Symmetry=eg - MO Center= 8.2D-11, 1.2D-09, 1.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.322689 3 Br d -1 150 -0.321159 3 Br d 1 - 373 0.322689 6 Br d -1 375 -0.321159 6 Br d 1 - 223 0.240494 4 Br d -1 523 0.240494 8 Br d -1 - 300 -0.212178 5 Br d 1 450 -0.212178 7 Br d 1 - 151 0.175966 3 Br d 2 376 0.175966 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708391D+00 Symmetry=a2g - MO Center= 7.3D-10, 2.6D-10, -5.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315915 4 Br d -1 300 -0.315915 5 Br d 1 - 450 -0.315915 7 Br d 1 523 0.315915 8 Br d -1 - 148 -0.231266 3 Br d -1 150 0.231266 3 Br d 1 - 373 -0.231266 6 Br d -1 375 0.231266 6 Br d 1 - 151 -0.126627 3 Br d 2 376 -0.126627 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708388D+00 Symmetry=a1u - MO Center= -6.0D-10, -1.2D-10, 5.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315884 4 Br d -1 300 -0.315884 5 Br d 1 - 450 0.315884 7 Br d 1 523 -0.315884 8 Br d -1 - 148 -0.231243 3 Br d -1 150 0.231243 3 Br d 1 - 373 0.231243 6 Br d -1 375 -0.231243 6 Br d 1 - 151 -0.126637 3 Br d 2 376 0.126637 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708386D+00 Symmetry=a2u - MO Center= -6.6D-08, -1.7D-08, -4.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263153 3 Br d 0 224 0.263153 4 Br d 0 - 299 0.263153 5 Br d 0 374 -0.263153 6 Br d 0 - 449 -0.263153 7 Br d 0 524 -0.263153 8 Br d 0 - 147 -0.199918 3 Br d -2 372 0.199918 6 Br d -2 - 226 0.173134 4 Br d 2 301 -0.173134 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708383D+00 Symmetry=eg - MO Center= 5.2D-08, -1.9D-08, -7.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.332870 3 Br d 0 374 0.332870 6 Br d 0 - 224 -0.299411 4 Br d 0 524 -0.299411 8 Br d 0 - 147 -0.252692 3 Br d -2 372 -0.252692 6 Br d -2 - 226 -0.187837 4 Br d 2 526 -0.187837 8 Br d 2 - 148 -0.128781 3 Br d -1 222 -0.129242 4 Br d -2 - - Vector 83 Occ=2.000000D+00 E=-2.708383D+00 Symmetry=eg - MO Center= 1.4D-08, 3.6D-08, -2.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.365048 5 Br d 0 449 0.365048 7 Br d 0 - 301 -0.241416 5 Br d 2 451 -0.241416 7 Br d 2 - 224 -0.211500 4 Br d 0 524 -0.211500 8 Br d 0 - 298 0.159243 5 Br d -1 448 0.159243 7 Br d -1 - 149 -0.153548 3 Br d 0 374 -0.153548 6 Br d 0 - - Vector 84 Occ=2.000000D+00 E=-2.708382D+00 Symmetry=a1g - MO Center= 1.2D-09, -2.5D-09, 4.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263178 3 Br d 0 224 0.263178 4 Br d 0 - 299 0.263178 5 Br d 0 374 0.263178 6 Br d 0 - 449 0.263178 7 Br d 0 524 0.263178 8 Br d 0 - 147 -0.199844 3 Br d -2 372 -0.199844 6 Br d -2 - 226 0.173070 4 Br d 2 301 -0.173070 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708381D+00 Symmetry=eu - MO Center= 1.5D-09, 9.7D-10, 6.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.350833 5 Br d 0 449 -0.350833 7 Br d 0 - 224 -0.280377 4 Br d 0 524 0.280377 8 Br d 0 - 301 -0.232856 5 Br d 2 451 0.232856 7 Br d 2 - 226 -0.188701 4 Br d 2 526 0.188701 8 Br d 2 - 298 0.154094 5 Br d -1 448 -0.154094 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708381D+00 Symmetry=eu - MO Center= -1.7D-09, 1.7D-09, 3.3D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.364430 3 Br d 0 374 -0.364430 6 Br d 0 - 147 -0.276708 3 Br d -2 372 0.276708 6 Br d -2 - 224 -0.243232 4 Br d 0 524 0.243232 8 Br d 0 - 226 -0.154945 4 Br d 2 526 0.154945 8 Br d 2 - 299 -0.121198 5 Br d 0 449 0.121198 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.606554D-01 Symmetry=a1g - MO Center= -7.3D-15, 1.7D-15, 2.2D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228213 1 C s 63 0.228213 2 C s - 124 0.161783 3 Br s 199 0.161783 4 Br s - 274 0.161783 5 Br s 349 0.161783 6 Br s - 424 0.161783 7 Br s 499 0.161783 8 Br s - 5 0.139923 1 C s 62 0.139923 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.864407D-01 Symmetry=a2u - MO Center= 6.6D-14, -1.4D-14, -1.6D-14, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.221930 3 Br s 199 0.221930 4 Br s - 274 0.221930 5 Br s 349 -0.221930 6 Br s - 424 -0.221930 7 Br s 499 -0.221930 8 Br s - 6 0.177958 1 C s 63 -0.177958 2 C s - 122 -0.148306 3 Br s 197 -0.148306 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.307177D-01 Symmetry=eu - MO Center= 1.5D-15, 2.4D-15, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.348983 5 Br s 424 -0.348983 7 Br s - 199 -0.278898 4 Br s 499 0.278898 8 Br s - 272 -0.230846 5 Br s 422 0.230846 7 Br s - 197 0.184486 4 Br s 497 -0.184486 8 Br s - 271 -0.176113 5 Br s 421 0.176113 7 Br s - - Vector 90 Occ=2.000000D+00 E=-8.307177D-01 Symmetry=eu - MO Center= 5.2D-15, -3.4D-15, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362508 3 Br s 349 -0.362508 6 Br s - 199 -0.241949 4 Br s 499 0.241949 8 Br s - 122 -0.239792 3 Br s 347 0.239792 6 Br s - 121 -0.182938 3 Br s 346 0.182938 6 Br s - 123 0.169261 3 Br s 348 -0.169261 6 Br s - - Vector 91 Occ=2.000000D+00 E=-8.108416D-01 Symmetry=eg - MO Center= -6.0D-14, -1.3D-14, 0.0D+00, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 199 0.387314 4 Br s 499 0.387314 8 Br s - 197 -0.256852 4 Br s 497 -0.256852 8 Br s - 124 -0.212250 3 Br s 349 -0.212250 6 Br s - 196 -0.195196 4 Br s 496 -0.195196 8 Br s - 198 0.183628 4 Br s 498 0.183628 8 Br s - - Vector 92 Occ=2.000000D+00 E=-8.108416D-01 Symmetry=eg - MO Center= -5.3D-15, 2.7D-14, -5.0D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 -0.346159 5 Br s 424 -0.346159 7 Br s - 124 0.324689 3 Br s 349 0.324689 6 Br s - 272 0.229559 5 Br s 422 0.229559 7 Br s - 122 -0.215322 3 Br s 347 -0.215322 6 Br s - 271 0.174455 5 Br s 421 0.174455 7 Br s - - Vector 93 Occ=2.000000D+00 E=-7.187180D-01 Symmetry=a1g - MO Center= -5.5D-15, -2.5D-15, 1.9D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.219334 1 C s 63 0.219334 2 C s - 124 -0.202966 3 Br s 199 -0.202966 4 Br s - 274 -0.202966 5 Br s 349 -0.202966 6 Br s - 424 -0.202966 7 Br s 499 -0.202966 8 Br s - 122 0.137001 3 Br s 197 0.137001 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.922962D-01 Symmetry=a2u - MO Center= -2.8D-17, -3.3D-16, 9.8D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.277505 1 C s 63 -0.277505 2 C s - 124 -0.166758 3 Br s 199 -0.166758 4 Br s - 274 -0.166758 5 Br s 349 0.166758 6 Br s - 424 0.166758 7 Br s 499 0.166758 8 Br s - 7 0.137931 1 C s 64 -0.137931 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.066951D-01 Symmetry=a1g - MO Center= 3.4D-13, 5.7D-13, 3.8D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.174750 1 C pz 70 -0.174750 2 C pz - 10 0.166414 1 C pz 67 -0.166414 2 C pz - 16 0.126485 1 C pz 73 -0.126485 2 C pz - 213 -0.101691 4 Br px 289 0.101691 5 Br py - 439 -0.101691 7 Br py 513 0.101691 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.017870D-01 Symmetry=eu - MO Center= -3.7D-13, -5.5D-13, -4.2D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131574 5 Br s 424 -0.131574 7 Br s - 289 -0.128283 5 Br py 439 -0.128283 7 Br py - 292 -0.125446 5 Br py 442 -0.125446 7 Br py - 12 0.122229 1 C py 69 0.122229 2 C py - 9 0.115902 1 C py 66 0.115902 2 C py - - Vector 97 Occ=2.000000D+00 E=-5.017870D-01 Symmetry=eu - MO Center= 2.6D-14, -1.7D-14, -2.2D-16, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136673 3 Br s 349 -0.136673 6 Br s - 11 0.122229 1 C px 68 0.122229 2 C px - 8 0.115902 1 C px 65 0.115902 2 C px - 139 0.101740 3 Br py 364 0.101740 6 Br py - 142 0.099695 3 Br py 367 0.099695 6 Br py - - Vector 98 Occ=2.000000D+00 E=-4.384297D-01 Symmetry=eg - MO Center= -4.8D-15, 5.2D-15, -6.1D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.170454 5 Br py 439 -0.170454 7 Br py - 292 0.157903 5 Br py 442 -0.157903 7 Br py - 213 0.133586 4 Br px 513 -0.133586 8 Br px - 216 0.126207 4 Br px 516 -0.126207 8 Br px - 12 -0.114262 1 C py 69 0.114262 2 C py - - Vector 99 Occ=2.000000D+00 E=-4.384297D-01 Symmetry=eg - MO Center= -2.9D-15, 2.2D-16, -1.5D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 139 0.140642 3 Br py 364 -0.140642 6 Br py - 142 0.133119 3 Br py 367 -0.133119 6 Br py - 291 0.117836 5 Br px 441 -0.117836 7 Br px - 11 0.114262 1 C px 68 -0.114262 2 C px - 14 0.112378 1 C px 71 -0.112378 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.628866D-01 Symmetry=eg - MO Center= -2.2D-16, 3.3D-16, -5.0D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.175336 3 Br pz 368 -0.175336 6 Br pz - 140 0.152345 3 Br pz 365 -0.152345 6 Br pz - 217 0.145331 4 Br py 291 -0.145472 5 Br px - 441 0.145472 7 Br px 517 -0.145331 8 Br py - 214 0.127907 4 Br py 288 -0.128032 5 Br px - - Vector 101 Occ=2.000000D+00 E=-3.628866D-01 Symmetry=eg - MO Center= 2.2D-14, -2.9D-14, 2.1D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.151788 4 Br pz 293 -0.151903 5 Br pz - 443 0.151903 7 Br pz 518 -0.151788 8 Br pz - 290 -0.131985 5 Br pz 440 0.131985 7 Br pz - 141 0.131308 3 Br px 142 0.131380 3 Br py - 215 0.131885 4 Br pz 366 -0.131308 6 Br px - - Vector 102 Occ=2.000000D+00 E=-3.448251D-01 Symmetry=a1g - MO Center= 2.3D-13, 3.2D-13, 7.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173080 3 Br pz 218 0.173080 4 Br pz - 293 0.173080 5 Br pz 368 -0.173080 6 Br pz - 443 -0.173080 7 Br pz 518 -0.173080 8 Br pz - 140 0.158778 3 Br pz 215 0.158778 4 Br pz - 290 0.158778 5 Br pz 365 -0.158778 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.405226D-01 Symmetry=a2u - MO Center= -2.4D-15, 1.2D-15, -7.3D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184797 3 Br pz 218 0.184797 4 Br pz - 293 0.184797 5 Br pz 368 0.184797 6 Br pz - 443 0.184797 7 Br pz 518 0.184797 8 Br pz - 140 0.165679 3 Br pz 215 0.165679 4 Br pz - 290 0.165679 5 Br pz 365 0.165679 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.386473D-01 Symmetry=eu - MO Center= -2.6D-13, -2.9D-13, -7.3D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.221283 5 Br pz 443 0.221283 7 Br pz - 290 0.195772 5 Br pz 440 0.195772 7 Br pz - 218 -0.177224 4 Br pz 518 -0.177224 8 Br pz - 215 -0.156792 4 Br pz 515 -0.156792 8 Br pz - 292 0.112421 5 Br py 442 0.112421 7 Br py - - Vector 105 Occ=2.000000D+00 E=-3.386473D-01 Symmetry=eu - MO Center= -9.4D-15, 3.3D-15, 8.9D-16, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.230078 3 Br pz 368 0.230078 6 Br pz - 140 0.203553 3 Br pz 365 0.203553 6 Br pz - 218 -0.153196 4 Br pz 518 -0.153196 8 Br pz - 215 -0.135534 4 Br pz 515 -0.135534 8 Br pz - 131 -0.103618 3 Br pz 356 -0.103618 6 Br pz - - Vector 106 Occ=2.000000D+00 E=-3.347462D-01 Symmetry=eu - MO Center= 2.9D-14, 3.9D-14, -2.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.208598 5 Br px 441 0.208598 7 Br px - 288 0.191414 5 Br px 438 0.191414 7 Br px - 217 -0.154265 4 Br py 517 -0.154265 8 Br py - 214 -0.141690 4 Br py 514 -0.141690 8 Br py - 216 0.121938 4 Br px 516 0.121938 8 Br px - - Vector 107 Occ=2.000000D+00 E=-3.347462D-01 Symmetry=eu - MO Center= -2.2D-14, 7.2D-15, 4.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 0.182132 3 Br py 367 0.182132 6 Br py - 217 0.174871 4 Br py 517 0.174871 8 Br py - 139 0.166869 3 Br py 364 0.166869 6 Br py - 214 0.160135 4 Br py 514 0.160135 8 Br py - 141 0.150072 3 Br px 366 0.150072 6 Br px - - Vector 108 Occ=2.000000D+00 E=-3.151789D-01 Symmetry=a1u - MO Center= 3.5D-15, -5.4D-15, 3.9D-16, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198324 4 Br py 291 0.198324 5 Br px - 441 0.198324 7 Br px 517 0.198324 8 Br py - 214 0.175106 4 Br py 288 0.175106 5 Br px - 438 0.175106 7 Br px 514 0.175106 8 Br py - 141 -0.145184 3 Br px 142 -0.145184 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.965758D-01 Symmetry=eg - MO Center= 7.4D-15, -8.9D-15, 1.1D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.193020 4 Br pz 293 -0.193717 5 Br pz - 443 0.193717 7 Br pz 518 -0.193020 8 Br pz - 215 0.171032 4 Br pz 290 -0.171650 5 Br pz - 440 0.171650 7 Br pz 515 -0.171032 8 Br pz - 142 -0.102524 3 Br py 367 0.102524 6 Br py - - Vector 110 Occ=2.000000D+00 E=-2.965758D-01 Symmetry=eg - MO Center= 2.2D-14, 1.0D-14, 1.8D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.223283 3 Br pz 368 -0.223283 6 Br pz - 140 0.197848 3 Br pz 365 -0.197848 6 Br pz - 218 -0.112245 4 Br pz 518 0.112245 8 Br pz - 293 -0.111038 5 Br pz 443 0.111038 7 Br pz - 146 0.109521 3 Br pz 371 -0.109521 6 Br pz - - Vector 111 Occ=2.000000D+00 E=-2.927628D-01 Symmetry=a2g - MO Center= -6.1D-15, -4.9D-14, -3.3D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204614 4 Br py 291 0.204614 5 Br px - 441 -0.204614 7 Br px 517 -0.204614 8 Br py - 214 0.185285 4 Br py 288 0.185285 5 Br px - 438 -0.185285 7 Br px 514 -0.185285 8 Br py - 141 -0.149788 3 Br px 142 -0.149788 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.291154D-02 Symmetry=a1g - MO Center= 1.1D-15, -1.1D-16, 2.2D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.067224 1 C s 64 1.067224 2 C s - 125 -0.363370 3 Br s 200 -0.363370 4 Br s - 275 -0.363370 5 Br s 350 -0.363370 6 Br s - 425 -0.363370 7 Br s 500 -0.363370 8 Br s - 6 0.320481 1 C s 63 0.320481 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.725917D-02 Symmetry=a2u - MO Center= -7.8D-16, -2.2D-15, -2.6D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.208243 1 C s 64 -1.208243 2 C s - 6 0.390112 1 C s 63 -0.390112 2 C s - 125 -0.363153 3 Br s 200 -0.363153 4 Br s - 275 -0.363153 5 Br s 350 0.363153 6 Br s - 425 0.363153 7 Br s 500 0.363153 8 Br s - - Vector 114 Occ=0.000000D+00 E=-5.600998D-02 Symmetry=eu - MO Center= 4.1D-14, -1.3D-14, 2.5D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.642924 5 Br s 425 -0.642924 7 Br s - 200 -0.513809 4 Br s 500 0.513809 8 Br s - 15 0.420538 1 C py 72 0.420538 2 C py - 292 0.350039 5 Br py 442 0.350039 7 Br py - 295 0.340735 5 Br py 445 0.340735 7 Br py - - Vector 115 Occ=0.000000D+00 E=-5.600998D-02 Symmetry=eu - MO Center= -2.3D-15, -9.4D-16, -1.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.667840 3 Br s 350 -0.667840 6 Br s - 200 -0.445737 4 Br s 500 0.445737 8 Br s - 14 0.420538 1 C px 71 0.420538 2 C px - 17 0.336235 1 C px 74 0.336235 2 C px - 15 -0.284275 1 C py 72 -0.284275 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.635100D-03 Symmetry=eg - MO Center= -1.3D-14, 9.2D-15, -3.0D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.129940 5 Br s 425 -1.129940 7 Br s - 200 1.072237 4 Br s 500 1.072237 8 Br s - 18 -0.929272 1 C py 75 0.929272 2 C py - 17 -0.848584 1 C px 74 0.848584 2 C px - 15 -0.608808 1 C py 72 0.608808 2 C py - - Vector 117 Occ=0.000000D+00 E= 4.635100D-03 Symmetry=eg - MO Center= -2.0D-14, -7.8D-15, 3.3D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.271428 3 Br s 350 1.271428 6 Br s - 17 0.929272 1 C px 74 -0.929272 2 C px - 18 -0.848584 1 C py 75 0.848584 2 C py - 200 -0.685687 4 Br s 500 -0.685687 8 Br s - 14 0.608808 1 C px 71 -0.608808 2 C px - - Vector 118 Occ=0.000000D+00 E= 7.987654D-02 Symmetry=a2u - MO Center= 1.9D-15, 2.7D-15, 2.0D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.897618 1 C s 64 -4.897618 2 C s - 16 -2.752788 1 C pz 73 -2.752788 2 C pz - 19 -2.672503 1 C pz 76 -2.672503 2 C pz - 125 0.705045 3 Br s 200 0.705045 4 Br s - 275 0.705045 5 Br s 350 -0.705045 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.511735D-02 Symmetry=a1g - MO Center= -2.5D-12, -1.2D-12, -6.5D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.143803 1 C pz 76 -2.143803 2 C pz - 7 1.291184 1 C s 64 1.291184 2 C s - 219 0.508869 4 Br px 295 -0.508869 5 Br py - 445 0.508869 7 Br py 519 -0.508869 8 Br px - 124 -0.482694 3 Br s 199 -0.482694 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.861618D-02 Symmetry=eu - MO Center= 1.4D-12, 2.1D-12, 1.3D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.058746 5 Br s 425 -3.058746 7 Br s - 200 -2.445647 4 Br s 500 2.445647 8 Br s - 18 1.425558 1 C py 75 1.425558 2 C py - 15 1.369548 1 C py 72 1.369548 2 C py - 295 1.199311 5 Br py 445 1.199311 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.861618D-02 Symmetry=eu - MO Center= -9.1D-13, -2.8D-12, -1.9D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.177963 3 Br s 350 -3.177963 6 Br s - 200 -2.119940 4 Br s 500 2.119940 8 Br s - 17 1.425558 1 C px 74 1.425558 2 C px - 14 1.369548 1 C px 71 1.369548 2 C px - 275 -1.058022 5 Br s 425 1.058022 7 Br s - - Vector 122 Occ=0.000000D+00 E= 1.022025D-01 Symmetry=a2u - MO Center= -2.5D-15, -5.7D-15, 7.2D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.544716 1 C pz 73 1.544716 2 C pz - 19 1.493855 1 C pz 76 1.493855 2 C pz - 7 -1.287904 1 C s 64 1.287904 2 C s - 125 -0.976313 3 Br s 200 -0.976313 4 Br s - 275 -0.976313 5 Br s 350 0.976313 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.326648D-01 Symmetry=eg - MO Center= -2.2D-12, 1.5D-12, 1.6D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.297482 1 C px 74 -2.297482 2 C px - 200 -1.771101 4 Br s 500 -1.771101 8 Br s - 125 1.710928 3 Br s 350 1.710928 6 Br s - 219 0.985579 4 Br px 519 -0.985579 8 Br px - 145 -0.769084 3 Br py 370 0.769084 6 Br py - - Vector 124 Occ=0.000000D+00 E= 1.326648D-01 Symmetry=eg - MO Center= 1.1D-12, 6.4D-14, -6.3D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.297482 1 C py 75 -2.297482 2 C py - 275 2.010350 5 Br s 425 2.010350 7 Br s - 295 1.139393 5 Br py 445 -1.139393 7 Br py - 125 -1.057287 3 Br s 350 -1.057287 6 Br s - 200 -0.953063 4 Br s 500 -0.953063 8 Br s - - Vector 125 Occ=0.000000D+00 E= 1.465052D-01 Symmetry=eg - MO Center= -4.2D-14, 3.6D-13, -2.5D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.289356 1 C px 74 -4.289356 2 C px - 18 -1.561280 1 C py 75 1.561280 2 C py - 125 1.516110 3 Br s 350 1.516110 6 Br s - 200 -1.370285 4 Br s 500 -1.370285 8 Br s - 294 -0.995758 5 Br px 444 0.995758 7 Br px - - Vector 126 Occ=0.000000D+00 E= 1.465052D-01 Symmetry=eg - MO Center= 1.7D-12, -5.2D-13, -1.9D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.289356 1 C py 75 -4.289356 2 C py - 275 1.666461 5 Br s 425 1.666461 7 Br s - 17 1.561280 1 C px 74 -1.561280 2 C px - 200 -0.959518 4 Br s 500 -0.959518 8 Br s - 220 -0.782650 4 Br py 520 0.782650 8 Br py - - Vector 127 Occ=0.000000D+00 E= 1.558814D-01 Symmetry=a1g - MO Center= -7.3D-13, -1.9D-13, -1.0D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.563300 1 C pz 76 -1.563300 2 C pz - 146 -0.804670 3 Br pz 221 -0.804670 4 Br pz - 296 -0.804670 5 Br pz 371 0.804670 6 Br pz - 446 0.804670 7 Br pz 521 0.804670 8 Br pz - 7 -0.754376 1 C s 64 -0.754376 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.705786D-01 Symmetry=eu - MO Center= -8.2D-13, -2.8D-13, -1.3D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.539031 1 C px 74 2.539031 2 C px - 125 2.332675 3 Br s 350 -2.332675 6 Br s - 18 -1.770057 1 C py 75 -1.770057 2 C py - 200 -1.526842 4 Br s 500 1.526842 8 Br s - 294 -0.970845 5 Br px 444 -0.970845 7 Br px - - Vector 129 Occ=0.000000D+00 E= 1.705786D-01 Symmetry=eu - MO Center= 9.8D-13, 1.2D-12, 2.1D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.539031 1 C py 75 2.539031 2 C py - 275 2.228293 5 Br s 425 -2.228293 7 Br s - 200 -1.812018 4 Br s 500 1.812018 8 Br s - 17 1.770057 1 C px 74 1.770057 2 C px - 296 -0.816747 5 Br pz 446 -0.816747 7 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.828587D-01 Symmetry=a1g - MO Center= 1.5D-13, -5.4D-13, 2.9D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.470496 1 C s 64 2.470496 2 C s - 125 -0.887801 3 Br s 200 -0.887801 4 Br s - 275 -0.887801 5 Br s 350 -0.887801 6 Br s - 425 -0.887801 7 Br s 500 -0.887801 8 Br s - 219 0.626971 4 Br px 295 -0.626971 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.860427D-01 Symmetry=a2u - MO Center= 1.9D-13, 1.8D-14, 4.4D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.702623 1 C s 64 -9.702623 2 C s - 16 -6.023649 1 C pz 73 -6.023649 2 C pz - 32 1.832505 1 C d 0 89 -1.832505 2 C d 0 - 19 -1.099889 1 C pz 76 -1.099889 2 C pz - 6 0.783227 1 C s 63 -0.783227 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.906333D-01 Symmetry=eu - MO Center= -2.3D-13, -4.1D-13, 2.3D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.696146 4 Br py 520 0.696146 8 Br py - 294 -0.639821 5 Br px 444 -0.639821 7 Br px - 146 0.613956 3 Br pz 371 0.613956 6 Br pz - 143 -0.577100 3 Br pz 368 -0.577100 6 Br pz - 18 -0.563394 1 C py 75 -0.563394 2 C py - - Vector 133 Occ=0.000000D+00 E= 1.906333D-01 Symmetry=eu - MO Center= 1.9D-13, 8.7D-14, 4.4D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 221 -0.567624 4 Br pz 521 -0.567624 8 Br pz - 17 0.563394 1 C px 74 0.563394 2 C px - 145 -0.551719 3 Br py 370 -0.551719 6 Br py - 218 0.533548 4 Br pz 518 0.533548 8 Br pz - 219 0.507912 4 Br px 519 0.507912 8 Br px - - Vector 134 Occ=0.000000D+00 E= 2.010959D-01 Symmetry=eg - MO Center= -1.9D-12, -4.0D-12, -7.3D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.386380 1 C px 74 -2.386380 2 C px - 18 -1.170858 1 C py 75 1.170858 2 C py - 14 -0.728022 1 C px 71 0.728022 2 C px - 291 -0.519241 5 Br px 441 0.519241 7 Br px - 125 0.450725 3 Br s 350 0.450725 6 Br s - - Vector 135 Occ=0.000000D+00 E= 2.010959D-01 Symmetry=eg - MO Center= 5.9D-12, -4.2D-12, -9.6D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.386380 1 C py 75 -2.386380 2 C py - 17 1.170858 1 C px 74 -1.170858 2 C px - 15 -0.728022 1 C py 72 0.728022 2 C py - 275 0.467347 5 Br s 425 0.467347 7 Br s - 217 -0.385120 4 Br py 517 0.385120 8 Br py - - Vector 136 Occ=0.000000D+00 E= 2.011585D-01 Symmetry=a1u - MO Center= -4.0D-12, 6.6D-12, -2.9D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.791800 4 Br py 294 0.791800 5 Br px - 444 0.791800 7 Br px 520 0.791800 8 Br py - 144 -0.579638 3 Br px 145 -0.579638 3 Br py - 369 -0.579638 6 Br px 370 -0.579638 6 Br py - 217 -0.494826 4 Br py 291 -0.494826 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.086325D-01 Symmetry=a2u - MO Center= 7.1D-13, 4.3D-13, -8.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.096748 1 C s 64 -3.096748 2 C s - 125 -1.905390 3 Br s 200 -1.905390 4 Br s - 275 -1.905390 5 Br s 350 1.905390 6 Br s - 425 1.905390 7 Br s 500 1.905390 8 Br s - 16 1.677220 1 C pz 73 1.677220 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.103090D-01 Symmetry=eu - MO Center= 4.1D-13, 7.8D-13, 7.6D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.291340 5 Br s 425 -2.291340 7 Br s - 200 -1.831527 4 Br s 500 1.831527 8 Br s - 15 1.175119 1 C py 72 1.175119 2 C py - 18 0.836402 1 C py 75 0.836402 2 C py - 14 0.794622 1 C px 71 0.794622 2 C px - - Vector 139 Occ=0.000000D+00 E= 2.103090D-01 Symmetry=eu - MO Center= 5.3D-13, 8.1D-15, 4.5D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.380338 3 Br s 350 -2.380338 6 Br s - 200 -1.588378 4 Br s 500 1.588378 8 Br s - 14 1.175119 1 C px 71 1.175119 2 C px - 17 0.836402 1 C px 74 0.836402 2 C px - 15 -0.794622 1 C py 72 -0.794622 2 C py - - Vector 140 Occ=0.000000D+00 E= 2.336591D-01 Symmetry=eg - MO Center= -1.1D-13, 2.2D-13, 3.9D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.010309 3 Br s 350 3.010309 6 Br s - 275 -1.538613 5 Br s 425 -1.538613 7 Br s - 15 -1.517807 1 C py 72 1.517807 2 C py - 14 1.479340 1 C px 71 -1.479340 2 C px - 200 -1.471695 4 Br s 500 -1.471695 8 Br s - - Vector 141 Occ=0.000000D+00 E= 2.336591D-01 Symmetry=eg - MO Center= -2.2D-13, 1.0D-12, 6.3D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.626321 4 Br s 500 2.626321 8 Br s - 275 -2.587686 5 Br s 425 -2.587686 7 Br s - 14 -1.517807 1 C px 71 1.517807 2 C px - 15 -1.479340 1 C py 72 1.479340 2 C py - 17 -1.201966 1 C px 74 1.201966 2 C px - - Vector 142 Occ=0.000000D+00 E= 2.357590D-01 Symmetry=a1g - MO Center= -2.1D-12, -7.6D-13, -4.5D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.646607 1 C s 64 6.646607 2 C s - 125 -2.736650 3 Br s 200 -2.736650 4 Br s - 275 -2.736650 5 Br s 350 -2.736650 6 Br s - 425 -2.736650 7 Br s 500 -2.736650 8 Br s - 19 1.994850 1 C pz 76 -1.994850 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.376234D-01 Symmetry=eg - MO Center= -2.7D-14, -1.0D-13, -1.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.952415 4 Br s 500 1.952415 8 Br s - 14 -1.205199 1 C px 71 1.205199 2 C px - 125 -1.122114 3 Br s 350 -1.122114 6 Br s - 17 -1.102722 1 C px 74 1.102722 2 C px - 219 -1.077570 4 Br px 519 1.077570 8 Br px - - Vector 144 Occ=0.000000D+00 E= 2.376234D-01 Symmetry=eg - MO Center= -4.2D-13, -6.8D-13, -4.2D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.775080 5 Br s 425 1.775080 7 Br s - 125 -1.606602 3 Br s 350 -1.606602 6 Br s - 15 1.205199 1 C py 72 -1.205199 2 C py - 18 1.102722 1 C py 75 -1.102722 2 C py - 295 1.022660 5 Br py 445 -1.022660 7 Br py - - Vector 145 Occ=0.000000D+00 E= 2.393320D-01 Symmetry=a2g - MO Center= 3.2D-15, 8.5D-14, 2.6D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.049220 4 Br py 294 1.049220 5 Br px - 444 -1.049220 7 Br px 520 -1.049220 8 Br py - 144 -0.768082 3 Br px 145 -0.768082 3 Br py - 369 0.768082 6 Br px 370 0.768082 6 Br py - 217 -0.507699 4 Br py 291 -0.507699 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.435831D-01 Symmetry=eu - MO Center= 1.4D-12, -6.5D-13, 8.0D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.966184 1 C px 71 0.966184 2 C px - 200 -0.637544 4 Br s 500 0.637544 8 Br s - 125 0.618218 3 Br s 350 -0.618218 6 Br s - 216 0.330049 4 Br px 516 0.330049 8 Br px - 312 -0.321654 5 Br d -2 462 0.321654 7 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.435831D-01 Symmetry=eu - MO Center= 2.4D-13, 1.0D-12, 5.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.966184 1 C py 72 0.966184 2 C py - 275 0.725014 5 Br s 425 -0.725014 7 Br s - 125 -0.379244 3 Br s 350 0.379244 6 Br s - 292 0.363143 5 Br py 442 0.363143 7 Br py - 295 0.352305 5 Br py 445 0.352305 7 Br py - - Vector 148 Occ=0.000000D+00 E= 2.758238D-01 Symmetry=a2u - MO Center= -1.1D-13, 4.6D-13, -6.0D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.237014 1 C s 64 -6.237014 2 C s - 19 -4.758433 1 C pz 76 -4.758433 2 C pz - 146 1.064331 3 Br pz 221 1.064331 4 Br pz - 296 1.064331 5 Br pz 371 1.064331 6 Br pz - 446 1.064331 7 Br pz 521 1.064331 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.919448D-01 Symmetry=a1u - MO Center= -2.4D-13, -4.4D-14, -3.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366682 4 Br d -1 315 -0.366682 5 Br d 1 - 465 0.366682 7 Br d 1 538 -0.366682 8 Br d -1 - 163 -0.268430 3 Br d -1 165 0.268430 3 Br d 1 - 388 0.268430 6 Br d -1 390 -0.268430 6 Br d 1 - 240 0.098252 4 Br d 1 313 -0.098252 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.323108D-01 Symmetry=a1g - MO Center= -3.6D-13, -9.3D-14, -3.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.011448 1 C s 64 1.011448 2 C s - 19 0.485349 1 C pz 76 -0.485349 2 C pz - 125 -0.381197 3 Br s 200 -0.381197 4 Br s - 275 -0.381197 5 Br s 350 -0.381197 6 Br s - 425 -0.381197 7 Br s 500 -0.381197 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.624053D-01 Symmetry=eg - MO Center= -2.6D-12, -2.2D-12, -4.6D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.519879 1 C px 74 -3.519879 2 C px - 200 -1.783781 4 Br s 500 -1.783781 8 Br s - 125 1.622987 3 Br s 350 1.622987 6 Br s - 18 -0.641350 1 C py 75 0.641350 2 C py - 294 -0.576790 5 Br px 444 0.576790 7 Br px - - Vector 152 Occ=0.000000D+00 E= 3.624053D-01 Symmetry=eg - MO Center= -1.2D-12, 7.0D-13, -2.6D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.519879 1 C py 75 -3.519879 2 C py - 275 1.966898 5 Br s 425 1.966898 7 Br s - 125 -1.122701 3 Br s 350 -1.122701 6 Br s - 200 -0.844197 4 Br s 500 -0.844197 8 Br s - 17 0.641350 1 C px 74 -0.641350 2 C px - - Vector 153 Occ=0.000000D+00 E= 3.745526D-01 Symmetry=eu - MO Center= 2.4D-12, -4.5D-13, 2.6D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.547903 5 Br s 425 -0.547903 7 Br s - 200 -0.495587 4 Br s 500 0.495587 8 Br s - 316 -0.393401 5 Br d 2 466 0.393401 7 Br d 2 - 15 0.373428 1 C py 72 0.373428 2 C py - 241 -0.354549 4 Br d 2 541 0.354549 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.745526D-01 Symmetry=eu - MO Center= 9.4D-13, 2.0D-12, 1.8D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.602459 3 Br s 350 -0.602459 6 Br s - 162 -0.503135 3 Br d -2 387 0.503135 6 Br d -2 - 14 0.373428 1 C px 71 0.373428 2 C px - 200 -0.346536 4 Br s 500 0.346536 8 Br s - 15 -0.313755 1 C py 72 -0.313755 2 C py - - Vector 155 Occ=0.000000D+00 E= 4.456596D-01 Symmetry=a2g - MO Center= -1.1D-12, -4.5D-13, 2.5D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.364408 4 Br d -1 315 -0.364408 5 Br d 1 - 465 -0.364408 7 Br d 1 538 0.364408 8 Br d -1 - 163 -0.266765 3 Br d -1 165 0.266765 3 Br d 1 - 388 -0.266765 6 Br d -1 390 0.266765 6 Br d 1 - 166 -0.180850 3 Br d 2 391 -0.180850 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.591438D-01 Symmetry=eg - MO Center= 2.0D-12, 1.5D-13, -6.1D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.932944 3 Br s 350 2.932944 6 Br s - 200 -1.559782 4 Br s 500 -1.559782 8 Br s - 275 -1.373162 5 Br s 425 -1.373162 7 Br s - 124 -1.343219 3 Br s 349 -1.343219 6 Br s - 14 1.120762 1 C px 71 -1.120762 2 C px - - Vector 157 Occ=0.000000D+00 E= 4.591438D-01 Symmetry=eg - MO Center= 6.0D-14, 6.3D-14, 2.0D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.593877 5 Br s 425 -2.593877 7 Br s - 200 2.486131 4 Br s 500 2.486131 8 Br s - 274 1.187934 5 Br s 424 1.187934 7 Br s - 199 -1.138589 4 Br s 499 -1.138589 8 Br s - 15 -1.120762 1 C py 72 1.120762 2 C py - - Vector 158 Occ=0.000000D+00 E= 4.640906D-01 Symmetry=eu - MO Center= -5.9D-13, -7.4D-13, -5.1D-13, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 4.668430 4 Br s 500 -4.668430 8 Br s - 275 -4.189550 5 Br s 425 4.189550 7 Br s - 14 -2.444724 1 C px 71 -2.444724 2 C px - 15 -2.026085 1 C py 72 -2.026085 2 C py - 216 -1.824830 4 Br px 516 -1.824830 8 Br px - - Vector 159 Occ=0.000000D+00 E= 4.640906D-01 Symmetry=eu - MO Center= -3.0D-12, 1.5D-12, 6.2D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.114157 3 Br s 350 -5.114157 6 Br s - 275 -2.971802 5 Br s 425 2.971802 7 Br s - 15 -2.444724 1 C py 72 -2.444724 2 C py - 200 -2.142356 4 Br s 500 2.142356 8 Br s - 14 2.026085 1 C px 71 2.026085 2 C px - - Vector 160 Occ=0.000000D+00 E= 4.765785D-01 Symmetry=a2u - MO Center= 8.5D-13, -8.6D-13, 3.1D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.452448 1 C s 64 -11.452448 2 C s - 125 -3.684925 3 Br s 200 -3.684925 4 Br s - 275 -3.684925 5 Br s 350 3.684925 6 Br s - 425 3.684925 7 Br s 500 3.684925 8 Br s - 124 1.257123 3 Br s 199 1.257123 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.872940D-01 Symmetry=eu - MO Center= 3.4D-13, -4.5D-13, 1.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.924773 5 Br s 425 -1.924773 7 Br s - 200 -1.177566 4 Br s 500 1.177566 8 Br s - 18 1.130609 1 C py 75 1.130609 2 C py - 292 0.931777 5 Br py 442 0.931777 7 Br py - 296 -0.781416 5 Br pz 446 -0.781416 7 Br pz - - Vector 162 Occ=0.000000D+00 E= 4.872940D-01 Symmetry=eu - MO Center= 4.4D-13, 7.2D-13, 3.7D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.791136 3 Br s 350 -1.791136 6 Br s - 200 -1.542669 4 Br s 500 1.542669 8 Br s - 17 1.130609 1 C px 74 1.130609 2 C px - 14 0.742961 1 C px 71 0.742961 2 C px - 142 -0.726038 3 Br py 146 -0.727162 3 Br pz - - Vector 163 Occ=0.000000D+00 E= 5.083339D-01 Symmetry=a1g - MO Center= 5.1D-13, 1.3D-13, 6.0D-14, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.932598 1 C s 64 4.932598 2 C s - 19 4.839493 1 C pz 76 -4.839493 2 C pz - 125 -1.955633 3 Br s 200 -1.955633 4 Br s - 275 -1.955633 5 Br s 350 -1.955633 6 Br s - 425 -1.955633 7 Br s 500 -1.955633 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.308091D-01 Symmetry=eg - MO Center= 1.5D-13, -1.7D-13, 3.0D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.370802 1 C py 75 -8.370802 2 C py - 17 -3.967785 1 C px 74 3.967785 2 C px - 125 -3.736428 3 Br s 350 -3.736428 6 Br s - 275 3.022922 5 Br s 425 3.022922 7 Br s - 220 -1.235559 4 Br py 520 1.235559 8 Br py - - Vector 165 Occ=0.000000D+00 E= 5.308091D-01 Symmetry=eg - MO Center= 2.1D-13, 9.7D-14, 1.9D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.370802 1 C px 74 -8.370802 2 C px - 18 3.967785 1 C py 75 -3.967785 2 C py - 200 -3.902513 4 Br s 500 -3.902513 8 Br s - 275 2.569171 5 Br s 425 2.569171 7 Br s - 125 1.333342 3 Br s 350 1.333342 6 Br s - - Vector 166 Occ=0.000000D+00 E= 5.343231D-01 Symmetry=a1g - MO Center= 6.4D-14, -4.7D-14, -4.5D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.580219 1 C s 64 4.580219 2 C s - 19 -2.672931 1 C pz 76 2.672931 2 C pz - 6 -1.711102 1 C s 63 -1.711102 2 C s - 16 1.401482 1 C pz 73 -1.401482 2 C pz - 125 -1.330062 3 Br s 200 -1.330062 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.396810D-01 Symmetry=a1u - MO Center= 7.1D-13, -1.0D-13, -3.2D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.545446 4 Br py 294 0.545446 5 Br px - 444 0.545446 7 Br px 520 0.545446 8 Br py - 166 -0.461103 3 Br d 2 391 0.461103 6 Br d 2 - 144 -0.399294 3 Br px 145 -0.399294 3 Br py - 237 -0.399327 4 Br d -2 312 0.399327 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.416791D-01 Symmetry=eg - MO Center= -2.7D-13, -1.9D-13, 6.3D-15, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.028835 1 C py 75 -4.028835 2 C py - 17 -3.231750 1 C px 74 3.231750 2 C px - 125 -2.643587 3 Br s 350 -2.643587 6 Br s - 275 1.573131 5 Br s 425 1.573131 7 Br s - 200 1.070456 4 Br s 500 1.070456 8 Br s - - Vector 169 Occ=0.000000D+00 E= 5.416791D-01 Symmetry=eg - MO Center= 1.9D-14, 2.0D-13, 2.5D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.028835 1 C px 74 -4.028835 2 C px - 18 3.231750 1 C py 75 -3.231750 2 C py - 200 -2.434523 4 Br s 500 -2.434523 8 Br s - 275 2.144304 5 Br s 425 2.144304 7 Br s - 221 -0.882440 4 Br pz 521 0.882440 8 Br pz - - Vector 170 Occ=0.000000D+00 E= 5.560870D-01 Symmetry=eu - MO Center= 2.1D-13, 6.8D-14, 3.0D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 9.711909 4 Br s 500 -9.711909 8 Br s - 275 -8.344920 5 Br s 425 8.344920 7 Br s - 17 -4.248643 1 C px 74 -4.248643 2 C px - 14 -4.086081 1 C px 71 -4.086081 2 C px - 216 -3.508616 4 Br px 516 -3.508616 8 Br px - - Vector 171 Occ=0.000000D+00 E= 5.560870D-01 Symmetry=eu - MO Center= 7.5D-14, -1.4D-13, -1.3D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.425115 3 Br s 350 -10.425115 6 Br s - 275 -6.396405 5 Br s 425 6.396405 7 Br s - 18 -4.248643 1 C py 75 -4.248643 2 C py - 15 -4.086081 1 C py 72 -4.086081 2 C py - 200 -4.028710 4 Br s 500 4.028710 8 Br s - - Vector 172 Occ=0.000000D+00 E= 5.582229D-01 Symmetry=a2g - MO Center= -4.5D-13, -9.4D-15, 3.5D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.833401 4 Br py 294 0.833401 5 Br px - 444 -0.833401 7 Br px 520 -0.833401 8 Br py - 144 -0.610092 3 Br px 145 -0.610092 3 Br py - 369 0.610092 6 Br px 370 0.610092 6 Br py - 166 -0.450783 3 Br d 2 391 -0.450783 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.667252D-01 Symmetry=a2u - MO Center= 1.7D-13, -5.3D-14, 1.7D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.491400 1 C s 64 -16.491400 2 C s - 19 -8.194534 1 C pz 76 -8.194534 2 C pz - 16 -7.195266 1 C pz 73 -7.195266 2 C pz - 125 2.469328 3 Br s 200 2.469328 4 Br s - 275 2.469328 5 Br s 350 -2.469328 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.020721D-01 Symmetry=eg - MO Center= 2.4D-13, 2.8D-13, 6.0D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.573484 4 Br s 500 6.573484 8 Br s - 14 -4.179807 1 C px 71 4.179807 2 C px - 125 -4.145529 3 Br s 350 -4.145529 6 Br s - 17 -3.437285 1 C px 74 3.437285 2 C px - 275 -2.427955 5 Br s 425 -2.427955 7 Br s - - Vector 175 Occ=0.000000D+00 E= 6.020721D-01 Symmetry=eg - MO Center= 4.5D-13, -1.2D-14, 1.8D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.188625 5 Br s 425 6.188625 7 Br s - 125 -5.196983 3 Br s 350 -5.196983 6 Br s - 15 4.179807 1 C py 72 -4.179807 2 C py - 18 3.437285 1 C py 75 -3.437285 2 C py - 274 -2.031937 5 Br s 424 -2.031937 7 Br s - - Vector 176 Occ=0.000000D+00 E= 6.170437D-01 Symmetry=a2u - MO Center= -1.1D-14, 1.2D-13, 1.2D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.014391 1 C pz 73 5.014391 2 C pz - 7 3.320668 1 C s 64 -3.320668 2 C s - 125 -2.985489 3 Br s 200 -2.985489 4 Br s - 275 -2.985489 5 Br s 350 2.985489 6 Br s - 425 2.985489 7 Br s 500 2.985489 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.173867D-01 Symmetry=eu - MO Center= -2.2D-13, -3.2D-13, 7.2D-15, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.638322 1 C px 74 4.638322 2 C px - 200 -3.660588 4 Br s 500 3.660588 8 Br s - 18 2.946410 1 C py 75 2.946410 2 C py - 275 2.825283 5 Br s 425 -2.825283 7 Br s - 14 -1.508935 1 C px 71 -1.508935 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.173867D-01 Symmetry=eu - MO Center= 2.1D-13, 2.5D-13, -2.6D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.638322 1 C py 75 4.638322 2 C py - 125 -3.744619 3 Br s 350 3.744619 6 Br s - 17 -2.946410 1 C px 74 -2.946410 2 C px - 275 2.595706 5 Br s 425 -2.595706 7 Br s - 15 -1.508935 1 C py 72 -1.508935 2 C py - - Vector 179 Occ=0.000000D+00 E= 6.275365D-01 Symmetry=a1g - MO Center= 5.5D-13, -8.2D-14, 6.1D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.473100 1 C s 64 10.473100 2 C s - 125 -4.160151 3 Br s 200 -4.160151 4 Br s - 275 -4.160151 5 Br s 350 -4.160151 6 Br s - 425 -4.160151 7 Br s 500 -4.160151 8 Br s - 16 2.185169 1 C pz 73 -2.185169 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.458642D-01 Symmetry=a2u - MO Center= -3.8D-13, -3.4D-14, 1.6D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.852716 1 C s 64 -17.852716 2 C s - 16 -5.460755 1 C pz 73 -5.460755 2 C pz - 125 -2.449239 3 Br s 200 -2.449239 4 Br s - 275 -2.449239 5 Br s 350 2.449239 6 Br s - 425 2.449239 7 Br s 500 2.449239 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.194245D-01 Symmetry=eu - MO Center= -3.3D-12, 1.4D-11, 3.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.671287 1 C px 74 0.671287 2 C px - 125 0.518278 3 Br s 350 -0.518278 6 Br s - 124 -0.487704 3 Br s 349 0.487704 6 Br s - 33 0.465084 1 C d 1 90 -0.465084 2 C d 1 - 18 -0.456938 1 C py 75 -0.456938 2 C py - - Vector 182 Occ=0.000000D+00 E= 7.194245D-01 Symmetry=eu - MO Center= 1.8D-12, 3.1D-12, -5.3D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.671287 1 C py 75 0.671287 2 C py - 275 0.498076 5 Br s 425 -0.498076 7 Br s - 274 -0.468693 5 Br s 424 0.468693 7 Br s - 31 -0.465084 1 C d -1 88 0.465084 2 C d -1 - 17 0.456938 1 C px 74 0.456938 2 C px - - Vector 183 Occ=0.000000D+00 E= 7.208904D-01 Symmetry=eg - MO Center= 5.0D-12, -9.3D-12, -2.6D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.674508 3 Br s 350 3.674508 6 Br s - 275 -2.628493 5 Br s 425 -2.628493 7 Br s - 15 -1.701480 1 C py 72 1.701480 2 C py - 31 -1.601700 1 C d -1 88 -1.601700 2 C d -1 - 30 1.369138 1 C d -2 87 1.369138 2 C d -2 - - Vector 184 Occ=0.000000D+00 E= 7.208904D-01 Symmetry=eg - MO Center= -5.0D-12, -6.6D-12, -6.3D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.639040 4 Br s 500 3.639040 8 Br s - 275 -2.725395 5 Br s 425 -2.725395 7 Br s - 216 -1.770171 4 Br px 516 1.770171 8 Br px - 14 -1.701480 1 C px 71 1.701480 2 C px - 33 1.601700 1 C d 1 90 1.601700 2 C d 1 - - Vector 185 Occ=0.000000D+00 E= 7.404141D-01 Symmetry=a2u - MO Center= 9.2D-13, -1.3D-12, -1.3D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.912177 1 C s 64 -4.912177 2 C s - 16 -3.930287 1 C pz 73 -3.930287 2 C pz - 32 2.306648 1 C d 0 89 -2.306648 2 C d 0 - 6 2.103689 1 C s 63 -2.103689 2 C s - 19 -0.699890 1 C pz 76 -0.699890 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.497826D-01 Symmetry=a1g - MO Center= 2.1D-13, -3.3D-13, -4.5D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.595630 1 C s 64 4.595630 2 C s - 125 -1.863373 3 Br s 200 -1.863373 4 Br s - 275 -1.863373 5 Br s 350 -1.863373 6 Br s - 425 -1.863373 7 Br s 500 -1.863373 8 Br s - 32 -1.486344 1 C d 0 89 -1.486344 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.935473D-01 Symmetry=eu - MO Center= 6.4D-13, -1.6D-13, -1.9D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.316649 5 Br s 425 -2.316649 7 Br s - 15 1.931139 1 C py 72 1.931139 2 C py - 200 -1.854326 4 Br s 500 1.854326 8 Br s - 14 1.309066 1 C px 71 1.309066 2 C px - 292 1.223592 5 Br py 442 1.223592 7 Br py - - Vector 188 Occ=0.000000D+00 E= 7.935473D-01 Symmetry=eu - MO Center= -1.3D-13, 7.2D-13, -1.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.408114 3 Br s 350 -2.408114 6 Br s - 14 1.931139 1 C px 71 1.931139 2 C px - 200 -1.604441 4 Br s 500 1.604441 8 Br s - 15 -1.309066 1 C py 72 -1.309066 2 C py - 17 1.127107 1 C px 74 1.127107 2 C px - - Vector 189 Occ=0.000000D+00 E= 8.264373D-01 Symmetry=eg - MO Center= -1.7D-13, -4.9D-14, 2.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -2.937507 4 Br s 500 -2.937507 8 Br s - 14 2.875116 1 C px 71 -2.875116 2 C px - 125 2.653442 3 Br s 350 2.653442 6 Br s - 17 2.615291 1 C px 74 -2.615291 2 C px - 216 1.521252 4 Br px 516 -1.521252 8 Br px - - Vector 190 Occ=0.000000D+00 E= 8.264373D-01 Symmetry=eg - MO Center= 2.2D-13, 2.1D-13, 1.1D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.227936 5 Br s 425 3.227936 7 Br s - 15 2.875116 1 C py 72 -2.875116 2 C py - 18 2.615291 1 C py 75 -2.615291 2 C py - 125 -1.859976 3 Br s 350 -1.859976 6 Br s - 292 1.701064 5 Br py 442 -1.701064 7 Br py - - Vector 191 Occ=0.000000D+00 E= 8.723844D-01 Symmetry=a2u - MO Center= -1.2D-13, 1.6D-13, 8.8D-14, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.682693 1 C pz 73 10.682693 2 C pz - 7 -8.738736 1 C s 64 8.738736 2 C s - 32 -3.237618 1 C d 0 89 3.237618 2 C d 0 - 6 -2.682002 1 C s 63 2.682002 2 C s - 19 2.419524 1 C pz 76 2.419524 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.895220D-01 Symmetry=a1g - MO Center= 2.4D-13, 1.8D-14, 2.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.296542 1 C s 64 2.296542 2 C s - 19 1.349654 1 C pz 76 -1.349654 2 C pz - 16 1.133929 1 C pz 73 -1.133929 2 C pz - 125 -1.007474 3 Br s 200 -1.007474 4 Br s - 275 -1.007474 5 Br s 350 -1.007474 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.936332D-01 Symmetry=a1u - MO Center= -6.1D-13, -2.3D-13, -1.0D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.595947 4 Br py 291 0.595947 5 Br px - 441 0.595947 7 Br px 517 0.595947 8 Br py - 214 -0.530345 4 Br py 288 -0.530345 5 Br px - 438 -0.530345 7 Br px 514 -0.530345 8 Br py - 141 -0.436263 3 Br px 142 -0.436263 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.060369D-01 Symmetry=eu - MO Center= 1.1D-13, -1.1D-13, 3.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.710576 3 Br s 350 -1.710576 6 Br s - 200 -1.491897 4 Br s 500 1.491897 8 Br s - 14 1.462191 1 C px 71 1.462191 2 C px - 30 1.297554 1 C d -2 87 -1.297554 2 C d -2 - 143 -0.845055 3 Br pz 368 -0.845055 6 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.060369D-01 Symmetry=eu - MO Center= -2.5D-13, -3.4D-13, -1.8D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.848948 5 Br s 425 -1.848948 7 Br s - 15 1.462191 1 C py 72 1.462191 2 C py - 34 1.297554 1 C d 2 91 -1.297554 2 C d 2 - 200 -1.113856 4 Br s 500 1.113856 8 Br s - 293 -0.913414 5 Br pz 443 -0.913414 7 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.091207D-01 Symmetry=eg - MO Center= 3.3D-13, 4.4D-13, 2.1D-13, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.185149 1 C px 74 -1.185149 2 C px - 18 -0.933407 1 C py 75 0.933407 2 C py - 291 0.823385 5 Br px 441 -0.823385 7 Br px - 288 -0.774840 5 Br px 438 0.774840 7 Br px - 217 -0.722913 4 Br py 517 0.722913 8 Br py - - Vector 197 Occ=0.000000D+00 E= 9.091207D-01 Symmetry=eg - MO Center= 1.5D-13, 1.7D-13, 1.1D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.185149 1 C py 75 -1.185149 2 C py - 17 0.933407 1 C px 74 -0.933407 2 C px - 293 -0.663914 5 Br pz 443 0.663914 7 Br pz - 141 0.651538 3 Br px 366 -0.651538 6 Br px - 142 0.638262 3 Br py 367 -0.638262 6 Br py - - Vector 198 Occ=0.000000D+00 E= 9.322222D-01 Symmetry=eu - MO Center= -4.4D-13, 4.9D-13, 6.1D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.722287 3 Br s 350 -0.722287 6 Br s - 140 -0.592728 3 Br pz 365 -0.592728 6 Br pz - 143 0.586652 3 Br pz 368 0.586652 6 Br pz - 291 -0.490629 5 Br px 441 -0.490629 7 Br px - 200 -0.482722 4 Br s 500 0.482722 8 Br s - - Vector 199 Occ=0.000000D+00 E= 9.322222D-01 Symmetry=eu - MO Center= -2.5D-13, -2.3D-13, 1.8D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.695712 5 Br s 425 -0.695712 7 Br s - 290 -0.570920 5 Br pz 440 -0.570920 7 Br pz - 293 0.565067 5 Br pz 443 0.565067 7 Br pz - 200 -0.555325 4 Br s 500 0.555325 8 Br s - 15 0.473997 1 C py 72 0.473997 2 C py - - Vector 200 Occ=0.000000D+00 E= 9.483340D-01 Symmetry=a2u - MO Center= 3.7D-13, -1.1D-12, -4.3D-12, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.391173 1 C pz 73 18.391173 2 C pz - 7 -15.320712 1 C s 64 15.320712 2 C s - 32 -5.552260 1 C d 0 89 5.552260 2 C d 0 - 6 -5.440488 1 C s 63 5.440488 2 C s - 216 2.447959 4 Br px 292 -2.447959 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.524877D-01 Symmetry=a1g - MO Center= 9.5D-13, -2.6D-13, 4.9D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.814404 1 C s 64 2.814404 2 C s - 16 1.598351 1 C pz 73 -1.598351 2 C pz - 6 1.541167 1 C s 63 1.541167 2 C s - 125 -1.225600 3 Br s 200 -1.225600 4 Br s - 275 -1.225600 5 Br s 350 -1.225600 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.534362D-01 Symmetry=eg - MO Center= -1.3D-12, -8.6D-13, -2.2D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 6.564121 1 C px 71 -6.564121 2 C px - 17 -4.960765 1 C px 74 4.960765 2 C px - 33 1.630538 1 C d 1 90 1.630538 2 C d 1 - 216 1.620581 4 Br px 516 -1.620581 8 Br px - 30 1.480884 1 C d -2 87 1.480884 2 C d -2 - - Vector 203 Occ=0.000000D+00 E= 9.534362D-01 Symmetry=eg - MO Center= -1.0D-13, 2.3D-13, 5.8D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 6.564121 1 C py 72 -6.564121 2 C py - 18 -4.960765 1 C py 75 4.960765 2 C py - 292 1.674280 5 Br py 442 -1.674280 7 Br py - 31 -1.630538 1 C d -1 88 -1.630538 2 C d -1 - 293 -1.535263 5 Br pz 443 1.535263 7 Br pz - - Vector 204 Occ=0.000000D+00 E= 1.004294D+00 Symmetry=eg - MO Center= -6.3D-13, 5.0D-14, -3.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.131040 1 C px 74 -1.131040 2 C px - 18 0.772506 1 C py 75 -0.772506 2 C py - 141 -0.649182 3 Br px 366 0.649182 6 Br px - 291 -0.625119 5 Br px 441 0.625119 7 Br px - 14 -0.594215 1 C px 71 0.594215 2 C px - - Vector 205 Occ=0.000000D+00 E= 1.004294D+00 Symmetry=eg - MO Center= -5.9D-13, -4.5D-13, 1.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.131040 1 C py 75 -1.131040 2 C py - 17 -0.772506 1 C px 74 0.772506 2 C px - 217 -0.728821 4 Br py 517 0.728821 8 Br py - 15 -0.594215 1 C py 72 0.594215 2 C py - 214 0.549599 4 Br py 514 -0.549599 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.025390D+00 Symmetry=a1u - MO Center= -4.5D-13, 9.5D-14, -1.5D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.496032 4 Br py 291 0.496032 5 Br px - 441 0.496032 7 Br px 517 0.496032 8 Br py - 214 -0.421114 4 Br py 288 -0.421114 5 Br px - 438 -0.421114 7 Br px 514 -0.421114 8 Br py - 141 -0.363120 3 Br px 142 -0.363120 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.042111D+00 Symmetry=a2g - MO Center= -1.4D-13, -1.5D-13, 1.0D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.633322 4 Br py 291 0.633322 5 Br px - 441 -0.633322 7 Br px 517 -0.633322 8 Br py - 214 -0.551635 4 Br py 288 -0.551635 5 Br px - 438 0.551635 7 Br px 514 0.551635 8 Br py - 141 -0.463624 3 Br px 142 -0.463624 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.047860D+00 Symmetry=eu - MO Center= 4.1D-14, -1.0D-13, -3.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.939822 1 C px 71 1.939822 2 C px - 125 1.464691 3 Br s 350 -1.464691 6 Br s - 216 1.176756 4 Br px 516 1.176756 8 Br px - 142 -1.164926 3 Br py 200 -1.159531 4 Br s - 367 -1.164926 6 Br py 500 1.159531 8 Br s - - Vector 209 Occ=0.000000D+00 E= 1.047860D+00 Symmetry=eu - MO Center= 2.1D-15, -3.5D-14, -1.1D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.939822 1 C py 72 1.939822 2 C py - 292 1.592532 5 Br py 442 1.592532 7 Br py - 275 1.515095 5 Br s 425 -1.515095 7 Br s - 216 1.105986 4 Br px 516 1.105986 8 Br px - 200 -1.021824 4 Br s 500 1.021824 8 Br s - - Vector 210 Occ=0.000000D+00 E= 1.068489D+00 Symmetry=eg - MO Center= -1.4D-12, -1.5D-12, -3.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.086302 1 C px 71 -3.086302 2 C px - 216 1.806873 4 Br px 516 -1.806873 8 Br px - 200 -1.784115 4 Br s 500 -1.784115 8 Br s - 125 1.182611 3 Br s 350 1.182611 6 Br s - 141 0.964186 3 Br px 366 -0.964186 6 Br px - - Vector 211 Occ=0.000000D+00 E= 1.068489D+00 Symmetry=eg - MO Center= 7.7D-13, 4.8D-13, 3.3D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.086302 1 C py 72 -3.086302 2 C py - 292 1.741473 5 Br py 442 -1.741473 7 Br py - 275 1.712840 5 Br s 425 1.712840 7 Br s - 125 -1.377338 3 Br s 350 -1.377338 6 Br s - 142 1.094986 3 Br py 367 -1.094986 6 Br py - - Vector 212 Occ=0.000000D+00 E= 1.074664D+00 Symmetry=a1u - MO Center= -1.4D-13, -2.7D-13, -7.8D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.385034 4 Br py 291 -0.385034 5 Br px - 441 -0.385034 7 Br px 517 -0.385034 8 Br py - 214 0.362371 4 Br py 288 0.362371 5 Br px - 438 0.362371 7 Br px 514 0.362371 8 Br py - 141 0.281864 3 Br px 142 0.281864 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.079141D+00 Symmetry=eu - MO Center= 1.1D-12, 1.8D-12, 2.0D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.820407 1 C px 71 2.820407 2 C px - 125 2.164668 3 Br s 350 -2.164668 6 Br s - 200 -2.111720 4 Br s 500 2.111720 8 Br s - 216 1.387874 4 Br px 516 1.387874 8 Br px - 142 -1.095472 3 Br py 367 -1.095472 6 Br py - - Vector 214 Occ=0.000000D+00 E= 1.079141D+00 Symmetry=eu - MO Center= 8.4D-13, -2.8D-13, 1.2D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.820407 1 C py 72 2.820407 2 C py - 275 2.468974 5 Br s 425 -2.468974 7 Br s - 292 1.642560 5 Br py 442 1.642560 7 Br py - 200 -1.280341 4 Br s 500 1.280341 8 Br s - 125 -1.188633 3 Br s 350 1.188633 6 Br s - - Vector 215 Occ=0.000000D+00 E= 1.082589D+00 Symmetry=a1g - MO Center= -5.9D-14, 6.8D-14, -3.1D-14, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.043656 1 C s 64 3.043656 2 C s - 19 -1.694426 1 C pz 76 1.694426 2 C pz - 143 1.366861 3 Br pz 218 1.366861 4 Br pz - 293 1.366861 5 Br pz 368 -1.366861 6 Br pz - 443 -1.366861 7 Br pz 518 -1.366861 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.103325D+00 Symmetry=a2g - MO Center= 9.7D-14, -1.0D-13, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.383446 3 Br f 2 404 -0.383446 6 Br f 2 - 250 0.332074 4 Br f -2 325 -0.332074 5 Br f -2 - 475 0.332074 7 Br f -2 550 -0.332074 8 Br f -2 - 254 -0.191723 4 Br f 2 329 -0.191723 5 Br f 2 - 479 0.191723 7 Br f 2 554 0.191723 8 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.109191D+00 Symmetry=eg - MO Center= -2.1D-13, -9.5D-15, -5.0D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.587993 1 C px 71 -3.587993 2 C px - 200 -2.131307 4 Br s 500 -2.131307 8 Br s - 125 2.000325 3 Br s 350 2.000325 6 Br s - 216 1.904847 4 Br px 516 -1.904847 8 Br px - 141 1.417097 3 Br px 366 -1.417097 6 Br px - - Vector 218 Occ=0.000000D+00 E= 1.109191D+00 Symmetry=eg - MO Center= -4.0D-13, -8.0D-13, -8.0D-14, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.587993 1 C py 72 -3.587993 2 C py - 275 2.385399 5 Br s 425 2.385399 7 Br s - 292 2.090663 5 Br py 442 -2.090663 7 Br py - 293 -1.527778 5 Br pz 443 1.527778 7 Br pz - 125 -1.306133 3 Br s 350 -1.306133 6 Br s - - Vector 219 Occ=0.000000D+00 E= 1.137581D+00 Symmetry=eu - MO Center= 1.1D-12, 1.8D-12, -1.6D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.038201 3 Br s 350 -4.038201 6 Br s - 200 -3.650764 4 Br s 500 3.650764 8 Br s - 17 2.595294 1 C px 74 2.595294 2 C px - 14 2.466917 1 C px 71 2.466917 2 C px - 142 -1.742897 3 Br py 367 -1.742897 6 Br py - - Vector 220 Occ=0.000000D+00 E= 1.137581D+00 Symmetry=eu - MO Center= 3.2D-13, 6.9D-13, 1.1D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.439226 5 Br s 425 -4.439226 7 Br s - 18 2.595294 1 C py 75 2.595294 2 C py - 200 -2.555143 4 Br s 500 2.555143 8 Br s - 15 2.466917 1 C py 72 2.466917 2 C py - 292 1.995778 5 Br py 442 1.995778 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.138189D+00 Symmetry=a2u - MO Center= 6.5D-13, 6.1D-13, 1.7D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.392457 1 C pz 73 8.392457 2 C pz - 32 -2.818316 1 C d 0 89 2.818316 2 C d 0 - 7 -2.678777 1 C s 64 2.678777 2 C s - 6 -2.485650 1 C s 63 2.485650 2 C s - 125 -1.286705 3 Br s 200 -1.286705 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.165232D+00 Symmetry=a2g - MO Center= -2.4D-12, -8.9D-13, 1.5D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.428085 4 Br py 291 0.428085 5 Br px - 441 -0.428085 7 Br px 517 -0.428085 8 Br py - 214 -0.361263 4 Br py 288 -0.361263 5 Br px - 438 0.361263 7 Br px 514 0.361263 8 Br py - 141 -0.313380 3 Br px 142 -0.313380 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.174247D+00 Symmetry=eu - MO Center= -4.2D-11, 5.3D-11, -4.5D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.815455 1 C px 15 2.827875 1 C py - 71 2.815455 2 C px 72 2.827875 2 C py - 216 2.262840 4 Br px 292 2.268506 5 Br py - 442 2.268506 7 Br py 516 2.262840 8 Br px - 34 1.703357 1 C d 2 91 -1.703357 2 C d 2 - - Vector 224 Occ=0.000000D+00 E= 1.174247D+00 Symmetry=eu - MO Center= 1.7D-12, 1.2D-12, -1.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.827875 1 C px 15 -2.815455 1 C py - 71 2.827875 2 C px 72 -2.815455 2 C py - 141 1.907512 3 Br px 142 -1.907727 3 Br py - 366 1.907512 6 Br px 367 -1.907727 6 Br py - 30 1.703357 1 C d -2 87 -1.703357 2 C d -2 - - Vector 225 Occ=0.000000D+00 E= 1.174301D+00 Symmetry=eg - MO Center= -1.4D-11, -2.4D-11, 4.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.779006 1 C py 75 -2.779006 2 C py - 125 -2.385734 3 Br s 350 -2.385734 6 Br s - 275 1.741693 5 Br s 425 1.741693 7 Br s - 17 -1.612482 1 C px 74 1.612482 2 C px - 217 -1.045173 4 Br py 517 1.045173 8 Br py - - Vector 226 Occ=0.000000D+00 E= 1.174301D+00 Symmetry=eg - MO Center= 5.3D-11, -3.2D-11, 4.0D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.779006 1 C px 74 -2.779006 2 C px - 200 -2.382971 4 Br s 500 -2.382971 8 Br s - 275 1.749242 5 Br s 425 1.749242 7 Br s - 18 1.612482 1 C py 75 -1.612482 2 C py - 216 1.017441 4 Br px 516 -1.017441 8 Br px - - Vector 227 Occ=0.000000D+00 E= 1.203101D+00 Symmetry=eg - MO Center= 1.0D-12, -4.6D-13, 1.4D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.527473 1 C px 71 -3.527473 2 C px - 200 -3.318256 4 Br s 500 -3.318256 8 Br s - 216 2.607041 4 Br px 516 -2.607041 8 Br px - 17 2.028134 1 C px 74 -2.028134 2 C px - 275 1.878457 5 Br s 425 1.878457 7 Br s - - Vector 228 Occ=0.000000D+00 E= 1.203101D+00 Symmetry=eg - MO Center= 3.4D-13, 1.0D-12, 4.9D-15, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.527473 1 C py 72 -3.527473 2 C py - 125 -3.000323 3 Br s 350 -3.000323 6 Br s - 275 2.747064 5 Br s 425 2.747064 7 Br s - 292 2.165704 5 Br py 442 -2.165704 7 Br py - 18 2.028134 1 C py 75 -2.028134 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.208906D+00 Symmetry=eu - MO Center= 1.4D-12, 4.0D-13, 2.9D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.231931 1 C px 71 4.231931 2 C px - 200 -3.434831 4 Br s 500 3.434831 8 Br s - 216 2.554558 4 Br px 516 2.554558 8 Br px - 125 2.123987 3 Br s 350 -2.123987 6 Br s - 141 1.400701 3 Br px 366 1.400701 6 Br px - - Vector 230 Occ=0.000000D+00 E= 1.208906D+00 Symmetry=eu - MO Center= -5.7D-14, 4.8D-13, -3.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.231931 1 C py 72 4.231931 2 C py - 275 3.209385 5 Br s 425 -3.209385 7 Br s - 125 -2.739917 3 Br s 350 2.739917 6 Br s - 292 2.416187 5 Br py 442 2.416187 7 Br py - 142 1.677443 3 Br py 367 1.677443 6 Br py - - Vector 231 Occ=0.000000D+00 E= 1.225713D+00 Symmetry=a1g - MO Center= 5.1D-13, 7.6D-13, -2.2D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.191170 1 C s 64 11.191170 2 C s - 125 -4.536215 3 Br s 200 -4.536215 4 Br s - 275 -4.536215 5 Br s 350 -4.536215 6 Br s - 425 -4.536215 7 Br s 500 -4.536215 8 Br s - 216 3.445179 4 Br px 292 -3.445179 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.248485D+00 Symmetry=a2u - MO Center= -2.4D-13, -1.9D-13, 2.0D-14, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.488119 1 C pz 73 7.488119 2 C pz - 32 -2.517819 1 C d 0 89 2.517819 2 C d 0 - 6 -2.042486 1 C s 63 2.042486 2 C s - 19 -1.743549 1 C pz 76 -1.743549 2 C pz - 216 1.583956 4 Br px 292 -1.583956 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.251165D+00 Symmetry=a2g - MO Center= -2.2D-11, 8.6D-12, -7.0D-12, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.950932 4 Br py 291 0.950932 5 Br px - 441 -0.950932 7 Br px 517 -0.950932 8 Br py - 214 -0.775532 4 Br py 288 -0.775532 5 Br px - 438 0.775532 7 Br px 514 0.775532 8 Br py - 141 -0.696131 3 Br px 142 -0.696131 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.252085D+00 Symmetry=eu - MO Center= 3.6D-12, 4.5D-12, 2.3D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.417138 1 C px 71 7.417138 2 C px - 125 5.593044 3 Br s 350 -5.593044 6 Br s - 15 -5.203096 1 C py 72 -5.203096 2 C py - 30 3.660152 1 C d -2 87 -3.660152 2 C d -2 - 200 -3.646284 4 Br s 500 3.646284 8 Br s - - Vector 235 Occ=0.000000D+00 E= 1.252085D+00 Symmetry=eu - MO Center= 1.9D-11, -1.3D-11, 6.1D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.417138 1 C py 72 7.417138 2 C py - 275 5.334329 5 Br s 425 -5.334329 7 Br s - 14 5.203096 1 C px 71 5.203096 2 C px - 292 4.672037 5 Br py 442 4.672037 7 Br py - 200 -4.353108 4 Br s 500 4.353108 8 Br s - - Vector 236 Occ=0.000000D+00 E= 1.254406D+00 Symmetry=a1u - MO Center= -1.9D-12, 1.1D-12, 7.1D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.840870 4 Br py 291 0.840870 5 Br px - 441 0.840870 7 Br px 517 0.840870 8 Br py - 214 -0.694794 4 Br py 288 -0.694794 5 Br px - 438 -0.694794 7 Br px 514 -0.694794 8 Br py - 141 -0.615560 3 Br px 142 -0.615560 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.263705D+00 Symmetry=eg - MO Center= 1.1D-12, 9.3D-13, 6.1D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 -4.999791 3 Br s 350 -4.999791 6 Br s - 15 4.701579 1 C py 72 -4.701579 2 C py - 14 -3.761147 1 C px 71 3.761147 2 C px - 275 2.981067 5 Br s 425 2.981067 7 Br s - 141 -2.552208 3 Br px 366 2.552208 6 Br px - - Vector 238 Occ=0.000000D+00 E= 1.263705D+00 Symmetry=eg - MO Center= 2.0D-12, -2.0D-12, -4.3D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.701579 1 C px 71 -4.701579 2 C px - 200 -4.607751 4 Br s 500 -4.607751 8 Br s - 275 4.052142 5 Br s 425 4.052142 7 Br s - 15 3.761147 1 C py 72 -3.761147 2 C py - 216 3.217331 4 Br px 516 -3.217331 8 Br px - - Vector 239 Occ=0.000000D+00 E= 1.290253D+00 Symmetry=a1g - MO Center= -8.5D-13, -1.8D-13, -9.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.407082 1 C s 63 1.407082 2 C s - 7 -0.820989 1 C s 64 -0.820989 2 C s - 13 0.432611 1 C pz 70 -0.432611 2 C pz - 216 0.361154 4 Br px 292 -0.361154 5 Br py - 442 0.361154 7 Br py 516 -0.361154 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.319577D+00 Symmetry=eg - MO Center= -1.2D-13, -1.6D-14, 2.1D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.670530 3 Br s 350 3.670530 6 Br s - 17 2.711572 1 C px 74 -2.711572 2 C px - 200 -2.635886 4 Br s 500 -2.635886 8 Br s - 14 2.490580 1 C px 71 -2.490580 2 C px - 142 -2.142889 3 Br py 367 2.142889 6 Br py - - Vector 241 Occ=0.000000D+00 E= 1.319577D+00 Symmetry=eg - MO Center= -5.2D-14, -4.9D-14, 7.2D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.641011 5 Br s 425 3.641011 7 Br s - 292 2.796312 5 Br py 442 -2.796312 7 Br py - 18 2.711572 1 C py 75 -2.711572 2 C py - 200 -2.716534 4 Br s 500 -2.716534 8 Br s - 15 2.490580 1 C py 72 -2.490580 2 C py - - Vector 242 Occ=0.000000D+00 E= 1.334329D+00 Symmetry=a2u - MO Center= -5.2D-14, -8.7D-15, 1.3D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.042611 1 C s 64 -5.042611 2 C s - 6 -1.111334 1 C s 63 1.111334 2 C s - 16 -0.596658 1 C pz 73 -0.596658 2 C pz - 125 -0.462208 3 Br s 200 -0.462208 4 Br s - 275 -0.462208 5 Br s 350 0.462208 6 Br s - - Vector 243 Occ=0.000000D+00 E= 1.370280D+00 Symmetry=eu - MO Center= -2.7D-13, 6.6D-14, -9.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.917652 5 Br s 425 -1.917652 7 Br s - 200 -1.526971 4 Br s 500 1.526971 8 Br s - 293 -1.341662 5 Br pz 443 -1.341662 7 Br pz - 18 1.168929 1 C py 75 1.168929 2 C py - 218 1.068327 4 Br pz 518 1.068327 8 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.370280D+00 Symmetry=eu - MO Center= 1.1D-12, -7.1D-13, 4.3D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.988754 3 Br s 350 -1.988754 6 Br s - 143 -1.391408 3 Br pz 368 -1.391408 6 Br pz - 200 -1.332716 4 Br s 500 1.332716 8 Br s - 17 1.168929 1 C px 74 1.168929 2 C px - 218 0.932419 4 Br pz 518 0.932419 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.390034D+00 Symmetry=a1g - MO Center= -1.5D-12, 6.9D-13, -6.9D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.325182 1 C s 64 6.325182 2 C s - 6 3.096272 1 C s 63 3.096272 2 C s - 16 2.851889 1 C pz 73 -2.851889 2 C pz - 125 -2.747214 3 Br s 200 -2.747214 4 Br s - 275 -2.747214 5 Br s 350 -2.747214 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.431300D+00 Symmetry=eg - MO Center= -7.0D-15, -8.4D-14, -7.2D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.445479 1 C px 71 -4.445479 2 C px - 17 -3.440174 1 C px 74 3.440174 2 C px - 15 -2.422543 1 C py 72 2.422543 2 C py - 33 2.393945 1 C d 1 90 2.393945 2 C d 1 - 18 1.874707 1 C py 75 -1.874707 2 C py - - Vector 247 Occ=0.000000D+00 E= 1.431300D+00 Symmetry=eg - MO Center= -7.6D-14, 1.8D-14, 1.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.445479 1 C py 72 -4.445479 2 C py - 18 -3.440174 1 C py 75 3.440174 2 C py - 14 2.422543 1 C px 71 -2.422543 2 C px - 31 -2.393945 1 C d -1 88 -2.393945 2 C d -1 - 17 -1.874707 1 C px 74 1.874707 2 C px - - Vector 248 Occ=0.000000D+00 E= 1.434131D+00 Symmetry=a2u - MO Center= -1.8D-12, 7.4D-13, 4.1D-12, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.500900 1 C s 64 -25.500900 2 C s - 16 -5.310928 1 C pz 73 -5.310928 2 C pz - 125 -4.260770 3 Br s 200 -4.260770 4 Br s - 275 -4.260770 5 Br s 350 4.260770 6 Br s - 425 4.260770 7 Br s 500 4.260770 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.438191D+00 Symmetry=eu - MO Center= -4.0D-14, -3.7D-13, -6.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.458474 1 C d 2 91 -1.458474 2 C d 2 - 166 0.798454 3 Br d 2 391 -0.798454 6 Br d 2 - 18 -0.657901 1 C py 75 -0.657901 2 C py - 142 0.507473 3 Br py 237 -0.507785 4 Br d -2 - 367 0.507473 6 Br py 537 0.507785 8 Br d -2 - - Vector 250 Occ=0.000000D+00 E= 1.438191D+00 Symmetry=eu - MO Center= -4.8D-13, 1.2D-13, -6.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.458474 1 C d -2 87 -1.458474 2 C d -2 - 17 -0.657901 1 C px 74 -0.657901 2 C px - 291 0.635695 5 Br px 441 0.635695 7 Br px - 312 0.622984 5 Br d -2 462 -0.622984 7 Br d -2 - 217 -0.521649 4 Br py 517 -0.521649 8 Br py - - Vector 251 Occ=0.000000D+00 E= 1.460869D+00 Symmetry=a2u - MO Center= -3.1D-13, 2.4D-13, -4.5D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.529965 1 C pz 73 2.529965 2 C pz - 32 -2.220136 1 C d 0 89 2.220136 2 C d 0 - 19 2.040716 1 C pz 76 2.040716 2 C pz - 6 -1.714555 1 C s 63 1.714555 2 C s - 125 -1.575553 3 Br s 200 -1.575553 4 Br s - - Vector 252 Occ=0.000000D+00 E= 1.467483D+00 Symmetry=a1u - MO Center= -3.9D-13, -1.5D-13, -2.0D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.571996 4 Br d -1 310 -0.571996 5 Br d 1 - 460 0.571996 7 Br d 1 533 -0.571996 8 Br d -1 - 158 -0.418730 3 Br d -1 160 0.418730 3 Br d 1 - 383 0.418730 6 Br d -1 385 -0.418730 6 Br d 1 - 238 -0.409935 4 Br d -1 315 0.409935 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.494186D+00 Symmetry=a1g - MO Center= -2.9D-12, -3.4D-13, 2.2D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.234188 1 C s 64 2.234188 2 C s - 19 -1.952822 1 C pz 76 1.952822 2 C pz - 16 1.543082 1 C pz 73 -1.543082 2 C pz - 125 -0.744640 3 Br s 200 -0.744640 4 Br s - 275 -0.744640 5 Br s 350 -0.744640 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.514082D+00 Symmetry=eu - MO Center= 1.2D-12, 1.4D-12, 2.7D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 12.896015 5 Br s 425 -12.896015 7 Br s - 200 -10.355258 4 Br s 500 10.355258 8 Br s - 15 8.125330 1 C py 72 8.125330 2 C py - 292 7.861801 5 Br py 442 7.861801 7 Br py - 216 6.337941 4 Br px 516 6.337941 8 Br px - - Vector 255 Occ=0.000000D+00 E= 1.514082D+00 Symmetry=eu - MO Center= 1.7D-12, -4.8D-13, 4.5D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 13.424129 3 Br s 350 -13.424129 6 Br s - 200 -8.912425 4 Br s 500 8.912425 8 Br s - 14 8.125330 1 C px 71 8.125330 2 C px - 142 -6.007524 3 Br py 367 -6.007524 6 Br py - 141 5.941746 3 Br px 366 5.941746 6 Br px - - Vector 256 Occ=0.000000D+00 E= 1.536697D+00 Symmetry=eu - MO Center= 1.8D-13, 1.5D-13, 4.6D-14, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.611976 4 Br s 500 -3.611976 8 Br s - 275 -3.523808 5 Br s 425 3.523808 7 Br s - 216 -2.246400 4 Br px 516 -2.246400 8 Br px - 292 -2.191417 5 Br py 442 -2.191417 7 Br py - 14 -2.022200 1 C px 71 -2.022200 2 C px - - Vector 257 Occ=0.000000D+00 E= 1.536697D+00 Symmetry=eu - MO Center= 3.2D-13, -2.5D-13, 7.0D-15, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.119847 3 Br s 350 -4.119847 6 Br s - 275 -2.136279 5 Br s 425 2.136279 7 Br s - 15 -2.022200 1 C py 72 -2.022200 2 C py - 200 -1.983567 4 Br s 500 1.983567 8 Br s - 14 1.937460 1 C px 71 1.937460 2 C px - - Vector 258 Occ=0.000000D+00 E= 1.540317D+00 Symmetry=a1g - MO Center= -7.5D-15, 1.8D-14, -2.2D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.725663 1 C s 63 1.725663 2 C s - 7 -1.025368 1 C s 64 -1.025368 2 C s - 159 -0.588221 3 Br d 0 234 -0.588221 4 Br d 0 - 309 -0.588221 5 Br d 0 384 -0.588221 6 Br d 0 - 459 -0.588221 7 Br d 0 534 -0.588221 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.563974D+00 Symmetry=eg - MO Center= 4.9D-13, -3.6D-14, 2.8D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.667458 1 C px 74 -4.667458 2 C px - 125 3.846638 3 Br s 350 3.846638 6 Br s - 200 -3.186495 4 Br s 500 -3.186495 8 Br s - 33 -3.120229 1 C d 1 90 -3.120229 2 C d 1 - 18 -2.100967 1 C py 75 2.100967 2 C py - - Vector 260 Occ=0.000000D+00 E= 1.563974D+00 Symmetry=eg - MO Center= -1.6D-12, -3.6D-12, 8.0D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.667458 1 C py 75 -4.667458 2 C py - 275 4.060581 5 Br s 425 4.060581 7 Br s - 31 3.120229 1 C d -1 88 3.120229 2 C d -1 - 200 -2.601991 4 Br s 500 -2.601991 8 Br s - 292 2.197145 5 Br py 442 -2.197145 7 Br py - - Vector 261 Occ=0.000000D+00 E= 1.577944D+00 Symmetry=eu - MO Center= -3.6D-13, 2.2D-13, -5.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.687238 4 Br s 500 -1.687238 8 Br s - 275 -1.547981 5 Br s 425 1.547981 7 Br s - 14 -1.133214 1 C px 71 -1.133214 2 C px - 199 -1.032913 4 Br s 499 1.032913 8 Br s - 15 -0.975966 1 C py 72 -0.975966 2 C py - - Vector 262 Occ=0.000000D+00 E= 1.577944D+00 Symmetry=eu - MO Center= -1.0D-14, 1.7D-13, 4.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.867854 3 Br s 350 -1.867854 6 Br s - 124 -1.143485 3 Br s 349 1.143485 6 Br s - 15 -1.133214 1 C py 72 -1.133214 2 C py - 275 -1.054527 5 Br s 425 1.054527 7 Br s - 14 0.975966 1 C px 71 0.975966 2 C px - - Vector 263 Occ=0.000000D+00 E= 1.583129D+00 Symmetry=a2u - MO Center= 1.6D-12, 3.4D-12, 1.5D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.324442 1 C s 64 -17.324442 2 C s - 6 4.750933 1 C s 63 -4.750933 2 C s - 16 -3.806641 1 C pz 73 -3.806641 2 C pz - 125 -3.247855 3 Br s 200 -3.247855 4 Br s - 275 -3.247855 5 Br s 350 3.247855 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.588880D+00 Symmetry=eg - MO Center= -8.1D-13, 3.3D-13, -3.8D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.584667 3 Br s 350 1.584667 6 Br s - 14 1.204232 1 C px 71 -1.204232 2 C px - 33 -1.178453 1 C d 1 90 -1.178453 2 C d 1 - 200 -1.167567 4 Br s 500 -1.167567 8 Br s - 17 1.027613 1 C px 74 -1.027613 2 C px - - Vector 265 Occ=0.000000D+00 E= 1.588880D+00 Symmetry=eg - MO Center= -4.5D-13, -4.8D-13, -2.1D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.589003 5 Br s 425 1.589003 7 Br s - 15 1.204232 1 C py 72 -1.204232 2 C py - 31 1.178453 1 C d -1 88 1.178453 2 C d -1 - 200 -1.155721 4 Br s 500 -1.155721 8 Br s - 292 1.033996 5 Br py 442 -1.033996 7 Br py - - Vector 266 Occ=0.000000D+00 E= 1.633726D+00 Symmetry=eg - MO Center= 8.2D-13, -1.4D-13, -3.0D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.887997 4 Br s 500 -5.887997 8 Br s - 14 5.688062 1 C px 71 -5.688062 2 C px - 125 5.367338 3 Br s 350 5.367338 6 Br s - 216 3.551687 4 Br px 516 -3.551687 8 Br px - 17 3.366375 1 C px 74 -3.366375 2 C px - - Vector 267 Occ=0.000000D+00 E= 1.633726D+00 Symmetry=eg - MO Center= 4.3D-13, 1.8D-13, 2.3D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.498271 5 Br s 425 6.498271 7 Br s - 15 5.688062 1 C py 72 -5.688062 2 C py - 292 4.034602 5 Br py 442 -4.034602 7 Br py - 125 -3.700039 3 Br s 350 -3.700039 6 Br s - 18 3.366375 1 C py 75 -3.366375 2 C py - - Vector 268 Occ=0.000000D+00 E= 1.639170D+00 Symmetry=a1g - MO Center= 1.0D-14, -5.0D-14, 1.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.226785 1 C s 64 9.226785 2 C s - 125 -3.514000 3 Br s 200 -3.514000 4 Br s - 275 -3.514000 5 Br s 350 -3.514000 6 Br s - 425 -3.514000 7 Br s 500 -3.514000 8 Br s - 19 2.557790 1 C pz 76 -2.557790 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.716216D+00 Symmetry=eg - MO Center= 8.1D-12, 6.5D-13, 9.4D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.098665 1 C px 71 -7.098665 2 C px - 200 -6.601445 4 Br s 500 -6.601445 8 Br s - 17 5.896791 1 C px 74 -5.896791 2 C px - 125 4.408675 3 Br s 350 4.408675 6 Br s - 216 3.166133 4 Br px 516 -3.166133 8 Br px - - Vector 270 Occ=0.000000D+00 E= 1.716216D+00 Symmetry=eg - MO Center= 2.3D-13, -2.9D-12, 3.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.098665 1 C py 72 -7.098665 2 C py - 275 6.356696 5 Br s 425 6.356696 7 Br s - 18 5.896791 1 C py 75 -5.896791 2 C py - 125 -5.077342 3 Br s 350 -5.077342 6 Br s - 292 3.024559 5 Br py 442 -3.024559 7 Br py - - Vector 271 Occ=0.000000D+00 E= 1.740877D+00 Symmetry=a2g - MO Center= -4.6D-13, -1.7D-13, 1.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.569649 4 Br d -1 310 -0.569649 5 Br d 1 - 460 -0.569649 7 Br d 1 533 0.569649 8 Br d -1 - 238 -0.557046 4 Br d -1 315 0.557046 5 Br d 1 - 465 0.557046 7 Br d 1 538 -0.557046 8 Br d -1 - 158 -0.417012 3 Br d -1 160 0.417012 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.745809D+00 Symmetry=a2u - MO Center= -5.6D-12, 1.5D-12, -2.4D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.506883 1 C pz 73 13.506883 2 C pz - 7 -11.759970 1 C s 64 11.759970 2 C s - 19 5.558907 1 C pz 76 5.558907 2 C pz - 125 -3.856670 3 Br s 200 -3.856670 4 Br s - 275 -3.856670 5 Br s 350 3.856670 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.776816D+00 Symmetry=eu - MO Center= -7.7D-12, -3.9D-13, -2.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.611772 5 Br s 425 -2.611772 7 Br s - 15 2.584045 1 C py 72 2.584045 2 C py - 200 -2.313557 4 Br s 500 2.313557 8 Br s - 14 2.093506 1 C px 71 2.093506 2 C px - 292 1.731545 5 Br py 442 1.731545 7 Br py - - Vector 274 Occ=0.000000D+00 E= 1.776816D+00 Symmetry=eu - MO Center= -2.7D-12, -4.1D-12, -2.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.843640 3 Br s 350 -2.843640 6 Br s - 14 2.584045 1 C px 71 2.584045 2 C px - 15 -2.093506 1 C py 72 -2.093506 2 C py - 200 -1.680082 4 Br s 500 1.680082 8 Br s - 142 -1.374469 3 Br py 367 -1.374469 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.797806D+00 Symmetry=a1g - MO Center= 3.8D-12, 1.3D-13, -2.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.091424 1 C s 64 4.091424 2 C s - 125 -1.823791 3 Br s 200 -1.823791 4 Br s - 275 -1.823791 5 Br s 350 -1.823791 6 Br s - 425 -1.823791 7 Br s 500 -1.823791 8 Br s - 16 -1.808393 1 C pz 73 1.808393 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.823315D+00 Symmetry=eg - MO Center= -2.3D-12, 6.2D-12, -1.7D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.358297 4 Br s 500 -5.358297 8 Br s - 14 5.101934 1 C px 71 -5.101934 2 C px - 125 4.956870 3 Br s 350 4.956870 6 Br s - 216 3.834361 4 Br px 516 -3.834361 8 Br px - 141 2.756557 3 Br px 366 -2.756557 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.823315D+00 Symmetry=eg - MO Center= 4.9D-13, -1.8D-12, 7.5D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.955464 5 Br s 425 5.955464 7 Br s - 15 5.101934 1 C py 72 -5.101934 2 C py - 292 4.206484 5 Br py 442 -4.206484 7 Br py - 125 -3.325378 3 Br s 350 -3.325378 6 Br s - 200 -2.630086 4 Br s 500 -2.630086 8 Br s - - Vector 278 Occ=0.000000D+00 E= 1.844262D+00 Symmetry=a1g - MO Center= 1.4D-12, -3.7D-13, 2.7D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.947958 1 C s 63 2.947958 2 C s - 32 -2.614985 1 C d 0 89 -2.614985 2 C d 0 - 7 1.075803 1 C s 64 1.075803 2 C s - 5 -0.982168 1 C s 62 -0.982168 2 C s - 240 0.938837 4 Br d 1 313 0.938837 5 Br d -1 - - Vector 279 Occ=0.000000D+00 E= 1.859266D+00 Symmetry=eg - MO Center= -7.6D-12, -9.7D-13, -6.5D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.494293 1 C d -1 88 1.494293 2 C d -1 - 33 1.275676 1 C d 1 90 1.275676 2 C d 1 - 15 -1.120448 1 C py 72 1.120448 2 C py - 125 -1.068575 3 Br s 350 -1.068575 6 Br s - 14 0.956525 1 C px 71 -0.956525 2 C px - - Vector 280 Occ=0.000000D+00 E= 1.859266D+00 Symmetry=eg - MO Center= -1.5D-12, -1.5D-12, -3.4D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.494293 1 C d 1 90 1.494293 2 C d 1 - 31 -1.275676 1 C d -1 88 -1.275676 2 C d -1 - 14 1.120448 1 C px 71 -1.120448 2 C px - 200 0.967581 4 Br s 500 0.967581 8 Br s - 15 0.956525 1 C py 72 -0.956525 2 C py - - Vector 281 Occ=0.000000D+00 E= 1.870484D+00 Symmetry=eu - MO Center= 3.7D-12, 3.8D-12, 8.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.079348 1 C py 75 2.079348 2 C py - 34 -1.828259 1 C d 2 91 1.828259 2 C d 2 - 274 -1.553849 5 Br s 275 1.560168 5 Br s - 424 1.553849 7 Br s 425 -1.560168 7 Br s - 17 1.091615 1 C px 74 1.091615 2 C px - - Vector 282 Occ=0.000000D+00 E= 1.870484D+00 Symmetry=eu - MO Center= 4.9D-12, -1.8D-12, 2.0D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.079348 1 C px 74 2.079348 2 C px - 30 -1.828259 1 C d -2 87 1.828259 2 C d -2 - 124 -1.520739 3 Br s 125 1.526924 3 Br s - 349 1.520739 6 Br s 350 -1.526924 6 Br s - 199 1.170606 4 Br s 200 -1.175366 4 Br s - - Vector 283 Occ=0.000000D+00 E= 1.883132D+00 Symmetry=a1u - MO Center= 2.1D-12, 1.1D-12, -1.8D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.694534 3 Br d 2 391 -0.694534 6 Br d 2 - 161 -0.628465 3 Br d 2 386 0.628465 6 Br d 2 - 237 0.601484 4 Br d -2 312 -0.601484 5 Br d -2 - 462 0.601484 7 Br d -2 537 -0.601484 8 Br d -2 - 232 -0.544267 4 Br d -2 307 0.544267 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.890632D+00 Symmetry=a2u - MO Center= 4.2D-12, -1.2D-12, 5.2D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.479913 1 C pz 73 10.479913 2 C pz - 7 -6.308525 1 C s 64 6.308525 2 C s - 32 -3.958919 1 C d 0 89 3.958919 2 C d 0 - 125 -2.828363 3 Br s 200 -2.828363 4 Br s - 275 -2.828363 5 Br s 350 2.828363 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.902381D+00 Symmetry=eu - MO Center= -8.0D-13, -6.0D-13, 1.1D-11, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.921404 1 C px 71 2.921404 2 C px - 141 2.200141 3 Br px 366 2.200141 6 Br px - 216 2.082765 4 Br px 516 2.082765 8 Br px - 15 -1.952572 1 C py 30 1.943240 1 C d -2 - 72 -1.952572 2 C py 87 -1.943240 2 C d -2 - - Vector 286 Occ=0.000000D+00 E= 1.902381D+00 Symmetry=eu - MO Center= 1.8D-12, 4.9D-13, 3.5D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.921404 1 C py 72 2.921404 2 C py - 292 2.657383 5 Br py 442 2.657383 7 Br py - 216 2.013948 4 Br px 516 2.013948 8 Br px - 14 1.952572 1 C px 34 1.943240 1 C d 2 - 71 1.952572 2 C px 91 -1.943240 2 C d 2 - - Vector 287 Occ=0.000000D+00 E= 1.924732D+00 Symmetry=a2g - MO Center= 2.2D-12, 1.8D-12, 1.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.829309 3 Br d 2 391 0.829309 6 Br d 2 - 237 0.718203 4 Br d -2 312 -0.718203 5 Br d -2 - 462 -0.718203 7 Br d -2 537 0.718203 8 Br d -2 - 161 -0.630008 3 Br d 2 386 -0.630008 6 Br d 2 - 232 -0.545603 4 Br d -2 307 0.545603 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.998000D+00 Symmetry=eu - MO Center= 4.2D-14, -2.1D-13, -7.7D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.064847 3 Br s 349 -3.064847 6 Br s - 123 -2.097988 3 Br s 348 2.097988 6 Br s - 199 -2.046983 4 Br s 499 2.046983 8 Br s - 30 1.933186 1 C d -2 87 -1.933186 2 C d -2 - 14 1.795548 1 C px 71 1.795548 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.998000D+00 Symmetry=eu - MO Center= 1.1D-13, -1.5D-13, 7.3D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 2.951316 5 Br s 424 -2.951316 7 Br s - 199 -2.357154 4 Br s 499 2.357154 8 Br s - 273 -2.020273 5 Br s 423 2.020273 7 Br s - 34 1.933186 1 C d 2 91 -1.933186 2 C d 2 - 15 1.795548 1 C py 72 1.795548 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.064774D+00 Symmetry=a2u - MO Center= 8.7D-13, 4.0D-13, -3.8D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.140024 1 C pz 73 1.140024 2 C pz - 124 1.114781 3 Br s 199 1.114781 4 Br s - 274 1.114781 5 Br s 349 -1.114781 6 Br s - 424 -1.114781 7 Br s 499 -1.114781 8 Br s - 6 0.947774 1 C s 63 -0.947774 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.094220D+00 Symmetry=eg - MO Center= 1.9D-13, -1.7D-13, 8.3D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.794569 1 C px 71 -3.794569 2 C px - 124 2.143971 3 Br s 349 2.143971 6 Br s - 123 -1.881073 3 Br s 348 -1.881073 6 Br s - 125 1.827350 3 Br s 350 1.827350 6 Br s - 15 -1.803328 1 C py 72 1.803328 2 C py - - Vector 292 Occ=0.000000D+00 E= 2.094220D+00 Symmetry=eg - MO Center= -4.7D-13, -1.0D-12, -1.9D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.794569 1 C py 72 -3.794569 2 C py - 292 2.359610 5 Br py 442 -2.359610 7 Br py - 274 2.238052 5 Br s 424 2.238052 7 Br s - 273 -1.963618 5 Br s 423 -1.963618 7 Br s - 275 1.907537 5 Br s 425 1.907537 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.108981D+00 Symmetry=a1u - MO Center= 3.7D-13, 4.1D-14, -3.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.615312 1 C f -3 48 0.615312 1 C f 3 - 99 0.615312 2 C f -3 105 0.615312 2 C f 3 - 166 0.568764 3 Br d 2 391 -0.568764 6 Br d 2 - 237 0.492564 4 Br d -2 312 -0.492564 5 Br d -2 - 462 0.492564 7 Br d -2 537 -0.492564 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.127571D+00 Symmetry=a1g - MO Center= 1.8D-14, -5.4D-13, -4.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.204739 1 C s 64 7.204739 2 C s - 6 -4.140072 1 C s 63 -4.140072 2 C s - 124 -2.422380 3 Br s 199 -2.422380 4 Br s - 274 -2.422380 5 Br s 349 -2.422380 6 Br s - 424 -2.422380 7 Br s 499 -2.422380 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.166099D+00 Symmetry=eu - MO Center= 7.5D-15, -2.6D-14, 1.4D-13, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.817002 1 C d 2 91 -2.817002 2 C d 2 - 31 -1.126663 1 C d -1 88 1.126663 2 C d -1 - 142 0.997058 3 Br py 367 0.997058 6 Br py - 166 0.973275 3 Br d 2 391 -0.973275 6 Br d 2 - 141 0.905904 3 Br px 217 0.910373 4 Br py - - Vector 296 Occ=0.000000D+00 E= 2.166099D+00 Symmetry=eu - MO Center= 4.1D-13, -6.6D-13, -2.3D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.817002 1 C d -2 87 -2.817002 2 C d -2 - 291 1.189141 5 Br px 441 1.189141 7 Br px - 33 1.126663 1 C d 1 90 -1.126663 2 C d 1 - 217 -0.955952 4 Br py 517 -0.955952 8 Br py - 31 0.820592 1 C d -1 88 -0.820592 2 C d -1 - - Vector 297 Occ=0.000000D+00 E= 2.184789D+00 Symmetry=eg - MO Center= -1.6D-13, 1.2D-13, -1.3D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.629621 1 C py 72 -7.629621 2 C py - 31 -4.505884 1 C d -1 88 -4.505884 2 C d -1 - 18 -2.794106 1 C py 75 2.794106 2 C py - 292 1.843067 5 Br py 293 -1.835482 5 Br pz - 442 -1.843067 7 Br py 443 1.835482 7 Br pz - - Vector 298 Occ=0.000000D+00 E= 2.184789D+00 Symmetry=eg - MO Center= -1.4D-12, 9.9D-13, 2.0D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.629621 1 C px 71 -7.629621 2 C px - 33 4.505884 1 C d 1 90 4.505884 2 C d 1 - 17 -2.794106 1 C px 74 2.794106 2 C px - 216 1.706948 4 Br px 516 -1.706948 8 Br px - 218 1.640653 4 Br pz 518 -1.640653 8 Br pz - - Vector 299 Occ=0.000000D+00 E= 2.201762D+00 Symmetry=a2u - MO Center= 4.3D-13, 8.9D-14, -3.2D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.801970 1 C s 64 -10.801970 2 C s - 16 -5.345211 1 C pz 73 -5.345211 2 C pz - 6 4.952257 1 C s 63 -4.952257 2 C s - 32 3.676932 1 C d 0 89 -3.676932 2 C d 0 - 19 -1.891713 1 C pz 76 -1.891713 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.238956D+00 Symmetry=a2g - MO Center= 8.3D-13, 4.7D-13, 4.8D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.609510 1 C f -3 48 0.609510 1 C f 3 - 99 -0.609510 2 C f -3 105 -0.609510 2 C f 3 - 217 -0.398929 4 Br py 291 -0.398929 5 Br px - 441 0.398929 7 Br px 517 0.398929 8 Br py - 166 0.387550 3 Br d 2 391 0.387550 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.250782D+00 Symmetry=eu - MO Center= -4.4D-13, 1.9D-13, 6.9D-14, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.179401 1 C d 2 91 -2.179401 2 C d 2 - 31 -1.087749 1 C d -1 88 1.087749 2 C d -1 - 15 -0.970144 1 C py 72 -0.970144 2 C py - 141 0.896476 3 Br px 366 0.896476 6 Br px - 275 -0.846247 5 Br s 425 0.846247 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.250782D+00 Symmetry=eu - MO Center= -5.7D-13, -6.3D-13, -2.5D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.179401 1 C d -2 87 -2.179401 2 C d -2 - 33 1.087749 1 C d 1 90 -1.087749 2 C d 1 - 291 1.061870 5 Br px 441 1.061870 7 Br px - 14 -0.970144 1 C px 71 -0.970144 2 C px - 34 0.837246 1 C d 2 91 -0.837246 2 C d 2 - - Vector 303 Occ=0.000000D+00 E= 2.293904D+00 Symmetry=a2u - MO Center= -1.2D-13, 3.3D-13, 1.1D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.778992 1 C pz 73 16.778992 2 C pz - 7 -11.623302 1 C s 64 11.623302 2 C s - 6 -6.577862 1 C s 63 6.577862 2 C s - 32 -4.238648 1 C d 0 89 4.238648 2 C d 0 - 124 -2.171219 3 Br s 199 -2.171219 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.311671D+00 Symmetry=eg - MO Center= -3.6D-14, -3.3D-14, -1.0D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.962567 1 C d 2 91 1.962567 2 C d 2 - 17 -1.619133 1 C px 33 1.617288 1 C d 1 - 74 1.619133 2 C px 90 1.617288 2 C d 1 - 18 -1.440381 1 C py 31 -1.438740 1 C d -1 - 75 1.440381 2 C py 88 -1.438740 2 C d -1 - - Vector 305 Occ=0.000000D+00 E= 2.311671D+00 Symmetry=eg - MO Center= -2.0D-13, 4.2D-14, -3.7D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.962567 1 C d -2 87 1.962567 2 C d -2 - 18 1.619133 1 C py 31 1.617288 1 C d -1 - 75 -1.619133 2 C py 88 1.617288 2 C d -1 - 125 -1.595687 3 Br s 350 -1.595687 6 Br s - 17 -1.440381 1 C px 33 1.438740 1 C d 1 - - Vector 306 Occ=0.000000D+00 E= 2.341958D+00 Symmetry=a1g - MO Center= 3.4D-13, -6.9D-14, 4.0D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.785618 1 C s 63 3.785618 2 C s - 7 3.031223 1 C s 64 3.031223 2 C s - 16 2.721943 1 C pz 73 -2.721943 2 C pz - 216 1.748436 4 Br px 292 -1.748436 5 Br py - 442 1.748436 7 Br py 516 -1.748436 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.344740D+00 Symmetry=a2u - MO Center= 1.1D-13, -1.9D-13, -7.2D-13, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -8.832861 1 C pz 73 -8.832861 2 C pz - 6 8.775048 1 C s 63 -8.775048 2 C s - 32 3.546986 1 C d 0 89 -3.546986 2 C d 0 - 5 -2.731532 1 C s 62 2.731532 2 C s - 124 1.981400 3 Br s 199 1.981400 4 Br s - - Vector 308 Occ=0.000000D+00 E= 2.374773D+00 Symmetry=eg - MO Center= -3.4D-14, 7.1D-14, 3.6D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -3.112198 1 C d 1 90 -3.112198 2 C d 1 - 14 2.840618 1 C px 71 -2.840618 2 C px - 216 2.584416 4 Br px 516 -2.584416 8 Br px - 199 -2.372590 4 Br s 499 -2.372590 8 Br s - 17 2.121591 1 C px 74 -2.121591 2 C px - - Vector 309 Occ=0.000000D+00 E= 2.374773D+00 Symmetry=eg - MO Center= -1.3D-13, 4.6D-14, -6.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.112198 1 C d -1 88 3.112198 2 C d -1 - 15 2.840618 1 C py 72 -2.840618 2 C py - 18 2.121591 1 C py 75 -2.121591 2 C py - 292 2.091962 5 Br py 442 -2.091962 7 Br py - 124 -2.062247 3 Br s 349 -2.062247 6 Br s - - Vector 310 Occ=0.000000D+00 E= 2.459907D+00 Symmetry=eu - MO Center= 5.2D-13, -2.3D-13, -2.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.737462 1 C px 71 3.737462 2 C px - 200 -2.195450 4 Br s 500 2.195450 8 Br s - 30 2.157345 1 C d -2 87 -2.157345 2 C d -2 - 199 -2.123480 4 Br s 499 2.123480 8 Br s - 216 2.004245 4 Br px 516 2.004245 8 Br px - - Vector 311 Occ=0.000000D+00 E= 2.459907D+00 Symmetry=eu - MO Center= -2.6D-14, 4.2D-14, 3.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.737462 1 C py 72 3.737462 2 C py - 275 2.334229 5 Br s 425 -2.334229 7 Br s - 274 2.257710 5 Br s 424 -2.257710 7 Br s - 34 2.157345 1 C d 2 91 -2.157345 2 C d 2 - 292 2.127397 5 Br py 442 2.127397 7 Br py - - Vector 312 Occ=0.000000D+00 E= 2.500697D+00 Symmetry=eg - MO Center= -1.1D-12, -5.2D-13, -2.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.673426 1 C px 71 -3.673426 2 C px - 216 2.626649 4 Br px 516 -2.626649 8 Br px - 199 -2.375252 4 Br s 200 -2.386592 4 Br s - 499 -2.375252 8 Br s 500 -2.386592 8 Br s - 198 1.902106 4 Br s 498 1.902106 8 Br s - - Vector 313 Occ=0.000000D+00 E= 2.500697D+00 Symmetry=eg - MO Center= -3.5D-13, -1.0D-12, -3.3D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.673426 1 C py 72 -3.673426 2 C py - 292 2.276832 5 Br py 442 -2.276832 7 Br py - 274 2.063567 5 Br s 275 2.073419 5 Br s - 424 2.063567 7 Br s 425 2.073419 7 Br s - 124 -2.050490 3 Br s 125 -2.060280 3 Br s - - Vector 314 Occ=0.000000D+00 E= 2.522365D+00 Symmetry=a1g - MO Center= -2.1D-13, 2.5D-14, -1.6D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.144966 1 C s 63 4.144966 2 C s - 16 2.983687 1 C pz 32 -2.992463 1 C d 0 - 73 -2.983687 2 C pz 89 -2.992463 2 C d 0 - 13 -1.928454 1 C pz 70 1.928454 2 C pz - 19 1.333849 1 C pz 76 -1.333849 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.560663D+00 Symmetry=a1u - MO Center= -2.3D-13, -1.1D-13, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.235978 3 Br g 2 412 -0.235978 6 Br g 2 - 258 0.204363 4 Br g -2 333 -0.204363 5 Br g -2 - 483 0.204363 7 Br g -2 558 -0.204363 8 Br g -2 - 167 0.199809 3 Br f -3 173 0.199809 3 Br f 3 - 242 0.199809 4 Br f -3 248 0.199809 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.568669D+00 Symmetry=a1g - MO Center= -8.3D-13, 7.2D-14, 3.9D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.004633 1 C s 63 7.004633 2 C s - 16 2.786980 1 C pz 73 -2.786980 2 C pz - 5 -2.732939 1 C s 62 -2.732939 2 C s - 7 1.986494 1 C s 64 1.986494 2 C s - 32 -1.930530 1 C d 0 89 -1.930530 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.569329D+00 Symmetry=eu - MO Center= 8.0D-13, 3.8D-13, -1.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.679996 1 C py 72 5.679996 2 C py - 292 4.136000 5 Br py 442 4.136000 7 Br py - 275 3.869519 5 Br s 425 -3.869519 7 Br s - 14 3.684760 1 C px 71 3.684760 2 C px - 216 3.280831 4 Br px 516 3.280831 8 Br px - - Vector 318 Occ=0.000000D+00 E= 2.569329D+00 Symmetry=eu - MO Center= 5.5D-13, 4.2D-13, 4.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.679996 1 C px 71 5.679996 2 C px - 125 3.978717 3 Br s 350 -3.978717 6 Br s - 15 -3.684760 1 C py 72 -3.684760 2 C py - 142 -3.153246 3 Br py 367 -3.153246 6 Br py - 124 3.126086 3 Br s 349 -3.126086 6 Br s - - Vector 319 Occ=0.000000D+00 E= 2.587984D+00 Symmetry=eu - MO Center= -4.3D-13, 5.5D-13, -8.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.957082 3 Br s 350 -0.957082 6 Br s - 14 0.684368 1 C px 71 0.684368 2 C px - 33 -0.640879 1 C d 1 90 0.640879 2 C d 1 - 200 -0.638784 4 Br s 500 0.638784 8 Br s - 142 -0.613336 3 Br py 367 -0.613336 6 Br py - - Vector 320 Occ=0.000000D+00 E= 2.587984D+00 Symmetry=eu - MO Center= 4.3D-13, 1.1D-13, 6.1D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.921374 5 Br s 425 -0.921374 7 Br s - 292 0.799543 5 Br py 442 0.799543 7 Br py - 200 -0.736341 4 Br s 500 0.736341 8 Br s - 15 0.684368 1 C py 72 0.684368 2 C py - 216 0.646776 4 Br px 516 0.646776 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.606653D+00 Symmetry=a2g - MO Center= -2.4D-13, -5.0D-14, 5.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258793 3 Br g 2 412 0.258793 6 Br g 2 - 258 0.224121 4 Br g -2 333 -0.224121 5 Br g -2 - 483 -0.224121 7 Br g -2 558 0.224121 8 Br g -2 - 181 0.191589 3 Br g -4 406 0.191589 6 Br g -4 - 167 0.168910 3 Br f -3 173 0.168910 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.623243D+00 Symmetry=eg - MO Center= -3.5D-14, 1.2D-13, 3.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.689776 1 C px 71 -2.689776 2 C px - 124 1.903761 3 Br s 349 1.903761 6 Br s - 15 -1.678102 1 C py 72 1.678102 2 C py - 125 1.635676 3 Br s 350 1.635676 6 Br s - 123 -1.623156 3 Br s 142 -1.617514 3 Br py - - Vector 323 Occ=0.000000D+00 E= 2.623243D+00 Symmetry=eg - MO Center= -8.3D-14, -2.7D-14, -1.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.689776 1 C py 72 -2.689776 2 C py - 292 2.153742 5 Br py 442 -2.153742 7 Br py - 274 1.869177 5 Br s 424 1.869177 7 Br s - 14 1.678102 1 C px 71 -1.678102 2 C px - 216 1.659141 4 Br px 516 -1.659141 8 Br px - - Vector 324 Occ=0.000000D+00 E= 2.626380D+00 Symmetry=a1g - MO Center= -4.5D-14, -2.5D-13, -1.2D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.514793 1 C s 63 1.514793 2 C s - 5 -1.027511 1 C s 62 -1.027511 2 C s - 7 0.819364 1 C s 64 0.819364 2 C s - 16 0.615216 1 C pz 73 -0.615216 2 C pz - 216 0.517746 4 Br px 292 -0.517746 5 Br py - - Vector 325 Occ=0.000000D+00 E= 2.628274D+00 Symmetry=a1u - MO Center= -3.2D-14, -3.2D-13, -5.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.263465 4 Br g -1 336 -0.263465 5 Br g 1 - 486 0.263465 7 Br g 1 559 -0.263465 8 Br g -1 - 172 0.237963 3 Br f 2 397 0.237963 6 Br f 2 - 243 0.206082 4 Br f -2 318 -0.206082 5 Br f -2 - 468 -0.206082 7 Br f -2 543 0.206082 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.648096D+00 Symmetry=eu - MO Center= -9.1D-12, -1.5D-11, 1.2D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.451166 1 C py 72 1.451166 2 C py - 14 0.980958 1 C px 71 0.980958 2 C px - 292 0.926119 5 Br py 442 0.926119 7 Br py - 274 0.918930 5 Br s 424 -0.918930 7 Br s - 216 0.741949 4 Br px 516 0.741949 8 Br px - - Vector 327 Occ=0.000000D+00 E= 2.648096D+00 Symmetry=eu - MO Center= 1.2D-13, -9.2D-14, -4.1D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.451166 1 C px 71 1.451166 2 C px - 15 -0.980958 1 C py 72 -0.980958 2 C py - 124 0.954543 3 Br s 349 -0.954543 6 Br s - 123 -0.733941 3 Br s 348 0.733941 6 Br s - 142 -0.705486 3 Br py 367 -0.705486 6 Br py - - Vector 328 Occ=0.000000D+00 E= 2.653890D+00 Symmetry=eg - MO Center= -1.3D-11, 7.8D-12, -6.7D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.570005 3 Br s 349 0.570005 6 Br s - 14 0.546821 1 C px 71 -0.546821 2 C px - 125 0.539767 3 Br s 350 0.539767 6 Br s - 30 0.491835 1 C d -2 87 0.491835 2 C d -2 - 17 0.460371 1 C px 74 -0.460371 2 C px - - Vector 329 Occ=0.000000D+00 E= 2.653890D+00 Symmetry=eg - MO Center= -4.4D-12, -7.4D-12, -2.6D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.570597 5 Br s 424 0.570597 7 Br s - 292 0.552896 5 Br py 442 -0.552896 7 Br py - 15 0.546821 1 C py 72 -0.546821 2 C py - 275 0.540327 5 Br s 425 0.540327 7 Br s - 34 0.491835 1 C d 2 91 0.491835 2 C d 2 - - Vector 330 Occ=0.000000D+00 E= 2.655533D+00 Symmetry=a2g - MO Center= -3.2D-12, -8.4D-13, -3.6D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.226114 4 Br g -1 336 -0.226114 5 Br g 1 - 486 -0.226114 7 Br g 1 559 0.226114 8 Br g -1 - 244 -0.199629 4 Br f -1 321 0.199629 5 Br f 1 - 471 -0.199629 7 Br f 1 544 0.199629 8 Br f -1 - 184 -0.165527 3 Br g -1 186 0.165527 3 Br g 1 - - Vector 331 Occ=0.000000D+00 E= 2.655605D+00 Symmetry=a2u - MO Center= 1.8D-11, -1.1D-12, 6.6D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.916470 1 C pz 73 8.916470 2 C pz - 7 -4.410880 1 C s 64 4.410880 2 C s - 32 -3.096158 1 C d 0 89 3.096158 2 C d 0 - 216 1.941676 4 Br px 292 -1.941676 5 Br py - 442 -1.941676 7 Br py 516 1.941676 8 Br px - - Vector 332 Occ=0.000000D+00 E= 2.656715D+00 Symmetry=eg - MO Center= -2.1D-13, -1.9D-12, 3.3D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.926896 1 C px 71 -0.926896 2 C px - 200 -0.368321 4 Br s 500 -0.368321 8 Br s - 216 0.316368 4 Br px 516 -0.316368 8 Br px - 245 0.303553 4 Br f 0 545 -0.303553 8 Br f 0 - 199 -0.273895 4 Br s 499 -0.273895 8 Br s - - Vector 333 Occ=0.000000D+00 E= 2.656715D+00 Symmetry=eg - MO Center= 2.6D-12, 1.7D-11, -2.2D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.926896 1 C py 72 -0.926896 2 C py - 275 0.358835 5 Br s 425 0.358835 7 Br s - 292 0.308171 5 Br py 442 -0.308171 7 Br py - 320 -0.295735 5 Br f 0 470 0.295735 7 Br f 0 - 125 -0.279116 3 Br s 350 -0.279116 6 Br s - - Vector 334 Occ=0.000000D+00 E= 2.658955D+00 Symmetry=eu - MO Center= 3.1D-12, -9.5D-13, 5.3D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.227918 1 C py 72 1.227918 2 C py - 292 0.927675 5 Br py 442 0.927675 7 Br py - 274 0.874339 5 Br s 424 -0.874339 7 Br s - 14 0.830047 1 C px 71 0.830047 2 C px - 34 0.740793 1 C d 2 91 -0.740793 2 C d 2 - - Vector 335 Occ=0.000000D+00 E= 2.658955D+00 Symmetry=eu - MO Center= -3.7D-13, 3.6D-12, 4.1D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.227918 1 C px 71 1.227918 2 C px - 124 0.908223 3 Br s 349 -0.908223 6 Br s - 15 -0.830047 1 C py 72 -0.830047 2 C py - 30 0.740793 1 C d -2 87 -0.740793 2 C d -2 - 123 -0.719496 3 Br s 348 0.719496 6 Br s - - Vector 336 Occ=0.000000D+00 E= 2.659567D+00 Symmetry=a1g - MO Center= 5.3D-13, 1.1D-12, -1.2D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.597702 1 C d 0 89 0.597702 2 C d 0 - 5 -0.382518 1 C s 62 -0.382518 2 C s - 7 0.344264 1 C s 64 0.344264 2 C s - 185 0.313270 3 Br g 0 260 0.313270 4 Br g 0 - 335 0.313270 5 Br g 0 410 0.313270 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.668122D+00 Symmetry=eg - MO Center= 4.0D-14, -2.1D-12, 1.2D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.307286 1 C py 75 -0.307286 2 C py - 259 -0.267402 4 Br g -1 559 -0.267402 8 Br g -1 - 125 -0.235888 3 Br s 350 -0.235888 6 Br s - 244 0.229237 4 Br f -1 544 -0.229237 8 Br f -1 - 185 -0.218346 3 Br g 0 410 -0.218346 6 Br g 0 - - Vector 338 Occ=0.000000D+00 E= 2.668122D+00 Symmetry=eg - MO Center= -6.8D-13, 9.4D-13, -2.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.307286 1 C px 74 -0.307286 2 C px - 200 -0.247991 4 Br s 500 -0.247991 8 Br s - 260 -0.229549 4 Br g 0 560 -0.229549 8 Br g 0 - 184 -0.209446 3 Br g -1 409 -0.209446 6 Br g -1 - 187 -0.202463 3 Br g 2 412 -0.202463 6 Br g 2 - - Vector 339 Occ=0.000000D+00 E= 2.675361D+00 Symmetry=a1u - MO Center= 2.1D-12, 2.0D-13, -2.4D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.204663 3 Br g 2 412 -0.204663 6 Br g 2 - 244 -0.200910 4 Br f -1 321 0.200910 5 Br f 1 - 471 0.200910 7 Br f 1 544 -0.200910 8 Br f -1 - 258 0.177243 4 Br g -2 333 -0.177243 5 Br g -2 - 483 0.177243 7 Br g -2 558 -0.177243 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685771D+00 Symmetry=a2g - MO Center= -4.7D-14, 6.2D-13, 3.1D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.283215 4 Br g -1 336 -0.283215 5 Br g 1 - 486 -0.283215 7 Br g 1 559 0.283215 8 Br g -1 - 184 -0.207328 3 Br g -1 186 0.207328 3 Br g 1 - 409 -0.207328 6 Br g -1 411 0.207328 6 Br g 1 - 187 -0.197438 3 Br g 2 412 -0.197438 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.690854D+00 Symmetry=a2u - MO Center= 1.0D-12, -1.2D-13, 9.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.453604 1 C s 64 -3.453604 2 C s - 6 -1.675789 1 C s 63 1.675789 2 C s - 16 -1.113415 1 C pz 73 -1.113415 2 C pz - 5 0.724141 1 C s 62 -0.724141 2 C s - 170 0.343828 3 Br f 0 245 0.343828 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.694799D+00 Symmetry=eu - MO Center= -9.2D-15, -7.9D-13, 3.6D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.079443 5 Br s 425 -3.079443 7 Br s - 15 2.577180 1 C py 72 2.577180 2 C py - 200 -2.461015 4 Br s 500 2.461015 8 Br s - 292 2.217504 5 Br py 442 2.217504 7 Br py - 216 1.800923 4 Br px 516 1.800923 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.694799D+00 Symmetry=eu - MO Center= 7.6D-13, 5.9D-13, 1.1D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.198785 3 Br s 350 -3.198785 6 Br s - 14 2.577180 1 C px 71 2.577180 2 C px - 200 -2.134967 4 Br s 500 2.134967 8 Br s - 15 -1.742120 1 C py 72 -1.742120 2 C py - 142 -1.705941 3 Br py 367 -1.705941 6 Br py - - Vector 344 Occ=0.000000D+00 E= 2.705688D+00 Symmetry=eu - MO Center= -9.5D-14, 7.4D-14, -5.3D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.829286 1 C px 71 0.829286 2 C px - 125 0.790186 3 Br s 350 -0.790186 6 Br s - 33 -0.676871 1 C d 1 90 0.676871 2 C d 1 - 15 -0.560583 1 C py 72 -0.560583 2 C py - 200 -0.527393 4 Br s 500 0.527393 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.705688D+00 Symmetry=eu - MO Center= -1.2D-12, -5.5D-12, 1.7D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.829286 1 C py 72 0.829286 2 C py - 275 0.760704 5 Br s 425 -0.760704 7 Br s - 31 0.676871 1 C d -1 88 -0.676871 2 C d -1 - 292 0.614734 5 Br py 442 0.614734 7 Br py - 200 -0.607938 4 Br s 500 0.607938 8 Br s - - Vector 346 Occ=0.000000D+00 E= 2.710841D+00 Symmetry=a2u - MO Center= 3.6D-13, 6.9D-14, 7.8D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.039406 1 C pz 73 4.039406 2 C pz - 124 -1.373098 3 Br s 199 -1.373098 4 Br s - 274 -1.373098 5 Br s 349 1.373098 6 Br s - 424 1.373098 7 Br s 499 1.373098 8 Br s - 32 -1.355491 1 C d 0 89 1.355491 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719825D+00 Symmetry=eg - MO Center= -5.7D-11, -4.3D-11, 7.8D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.289333 1 C py 72 -1.289333 2 C py - 18 -1.268744 1 C py 75 1.268744 2 C py - 14 -0.947204 1 C px 71 0.947204 2 C px - 17 0.932078 1 C px 74 -0.932078 2 C px - 30 -0.598394 1 C d -2 87 -0.598394 2 C d -2 - - Vector 348 Occ=0.000000D+00 E= 2.719825D+00 Symmetry=eg - MO Center= -4.7D-12, 5.4D-12, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.289333 1 C px 71 -1.289333 2 C px - 17 -1.268744 1 C px 74 1.268744 2 C px - 15 0.947204 1 C py 72 -0.947204 2 C py - 18 -0.932078 1 C py 75 0.932078 2 C py - 34 0.598394 1 C d 2 91 0.598394 2 C d 2 - - Vector 349 Occ=0.000000D+00 E= 2.721968D+00 Symmetry=a1u - MO Center= 6.3D-11, 3.7D-11, 5.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.414075 4 Br f -1 321 -0.414075 5 Br f 1 - 471 -0.414075 7 Br f 1 544 0.414075 8 Br f -1 - 169 -0.303124 3 Br f -1 171 0.303124 3 Br f 1 - 394 -0.303124 6 Br f -1 396 0.303124 6 Br f 1 - 251 -0.260704 4 Br f -1 328 0.260704 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.762551D+00 Symmetry=a1g - MO Center= 1.4D-10, -2.3D-11, -1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.483376 1 C s 64 4.483376 2 C s - 16 2.108598 1 C pz 73 -2.108598 2 C pz - 6 2.031105 1 C s 63 2.031105 2 C s - 125 -1.849603 3 Br s 200 -1.849603 4 Br s - 275 -1.849603 5 Br s 350 -1.849603 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.763263D+00 Symmetry=eu - MO Center= -1.0D-10, 7.2D-11, -2.3D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.871863 3 Br s 350 -2.871863 6 Br s - 14 2.352000 1 C px 71 2.352000 2 C px - 200 -1.916780 4 Br s 500 1.916780 8 Br s - 30 1.815477 1 C d -2 87 -1.815477 2 C d -2 - 15 -1.589889 1 C py 72 -1.589889 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.763263D+00 Symmetry=eu - MO Center= -3.0D-11, -4.6D-11, 1.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.764724 5 Br s 425 -2.764724 7 Br s - 15 2.352000 1 C py 72 2.352000 2 C py - 200 -2.209489 4 Br s 500 2.209489 8 Br s - 292 1.881582 5 Br py 442 1.881582 7 Br py - 34 1.815477 1 C d 2 91 -1.815477 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.771920D+00 Symmetry=eu - MO Center= -3.7D-12, 6.3D-13, -1.2D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.441570 3 Br f -2 393 0.441570 6 Br f -2 - 170 -0.392333 3 Br f 0 395 -0.392333 6 Br f 0 - 247 0.363067 4 Br f 2 547 0.363067 8 Br f 2 - 125 0.326276 3 Br s 350 -0.326276 6 Br s - 30 0.316438 1 C d -2 87 -0.316438 2 C d -2 - - Vector 354 Occ=0.000000D+00 E= 2.771920D+00 Symmetry=eu - MO Center= -2.9D-12, -1.9D-12, -1.1D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 0.377696 5 Br f 0 470 0.377696 7 Br f 0 - 243 -0.331892 4 Br f -2 543 -0.331892 8 Br f -2 - 322 -0.321530 5 Br f 2 472 -0.321530 7 Br f 2 - 34 -0.316438 1 C d 2 91 0.316438 2 C d 2 - 275 -0.314103 5 Br s 425 0.314103 7 Br s - - Vector 355 Occ=0.000000D+00 E= 2.773873D+00 Symmetry=eg - MO Center= 2.0D-12, 1.0D-13, -1.9D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.142407 4 Br s 500 -1.142407 8 Br s - 17 1.117121 1 C px 74 -1.117121 2 C px - 125 0.945708 3 Br s 350 0.945708 6 Br s - 14 0.836476 1 C px 71 -0.836476 2 C px - 199 0.658599 4 Br s 499 0.658599 8 Br s - - Vector 356 Occ=0.000000D+00 E= 2.773873D+00 Symmetry=eg - MO Center= 2.5D-12, 2.1D-12, 1.4D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.205574 5 Br s 425 1.205574 7 Br s - 18 1.117121 1 C py 75 -1.117121 2 C py - 15 0.836476 1 C py 72 -0.836476 2 C py - 125 -0.773134 3 Br s 350 -0.773134 6 Br s - 274 -0.695014 5 Br s 424 -0.695014 7 Br s - - Vector 357 Occ=0.000000D+00 E= 2.788901D+00 Symmetry=eg - MO Center= -1.0D-11, 3.9D-12, -1.0D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.741192 3 Br s 350 2.741192 6 Br s - 200 -2.554990 4 Br s 500 -2.554990 8 Br s - 17 2.506050 1 C px 74 -2.506050 2 C px - 33 -2.450104 1 C d 1 90 -2.450104 2 C d 1 - 14 1.902589 1 C px 71 -1.902589 2 C px - - Vector 358 Occ=0.000000D+00 E= 2.788901D+00 Symmetry=eg - MO Center= 1.1D-13, 2.3D-13, 7.4D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.057752 5 Br s 425 3.057752 7 Br s - 18 2.506050 1 C py 75 -2.506050 2 C py - 31 2.450104 1 C d -1 88 2.450104 2 C d -1 - 292 2.183464 5 Br py 442 -2.183464 7 Br py - 15 1.902589 1 C py 72 -1.902589 2 C py - - Vector 359 Occ=0.000000D+00 E= 2.789997D+00 Symmetry=a2u - MO Center= 9.9D-12, -1.7D-12, 2.5D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.268186 1 C pz 73 2.268186 2 C pz - 7 1.617673 1 C s 64 -1.617673 2 C s - 125 -1.439922 3 Br s 200 -1.439922 4 Br s - 275 -1.439922 5 Br s 350 1.439922 6 Br s - 425 1.439922 7 Br s 500 1.439922 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.804564D+00 Symmetry=eg - MO Center= -2.6D-13, -1.9D-13, -7.7D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.584012 1 C px 71 -1.584012 2 C px - 199 -1.126200 4 Br s 499 -1.126200 8 Br s - 216 0.940959 4 Br px 516 -0.940959 8 Br px - 198 0.833085 4 Br s 498 0.833085 8 Br s - 33 -0.705262 1 C d 1 90 -0.705262 2 C d 1 - - Vector 361 Occ=0.000000D+00 E= 2.804564D+00 Symmetry=eg - MO Center= 2.1D-13, -1.5D-12, -6.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.584012 1 C py 72 -1.584012 2 C py - 124 -0.997065 3 Br s 349 -0.997065 6 Br s - 274 0.953570 5 Br s 424 0.953570 7 Br s - 292 0.789803 5 Br py 442 -0.789803 7 Br py - 123 0.737560 3 Br s 348 0.737560 6 Br s - - Vector 362 Occ=0.000000D+00 E= 2.823390D+00 Symmetry=a1g - MO Center= 8.1D-13, 3.3D-13, 8.6D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.676703 1 C s 64 3.676703 2 C s - 125 -1.480411 3 Br s 200 -1.480411 4 Br s - 275 -1.480411 5 Br s 350 -1.480411 6 Br s - 425 -1.480411 7 Br s 500 -1.480411 8 Br s - 16 1.318750 1 C pz 73 -1.318750 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.841221D+00 Symmetry=eu - MO Center= -2.4D-13, 4.8D-13, -2.2D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.791511 1 C py 72 1.791511 2 C py - 34 -1.641403 1 C d 2 91 1.641403 2 C d 2 - 275 1.306728 5 Br s 425 -1.306728 7 Br s - 14 1.211916 1 C px 71 1.211916 2 C px - 200 -1.044738 4 Br s 500 1.044738 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.841221D+00 Symmetry=eu - MO Center= 5.6D-13, -7.9D-13, -3.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.791511 1 C px 71 1.791511 2 C px - 30 -1.641403 1 C d -2 87 1.641403 2 C d -2 - 125 1.357620 3 Br s 350 -1.357620 6 Br s - 15 -1.211916 1 C py 72 -1.211916 2 C py - 291 -1.058614 5 Br px 441 -1.058614 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.851577D+00 Symmetry=a1u - MO Center= -2.3D-12, -1.9D-13, -4.2D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.443676 3 Br f 2 397 0.443676 6 Br f 2 - 243 0.384234 4 Br f -2 318 -0.384234 5 Br f -2 - 468 -0.384234 7 Br f -2 543 0.384234 8 Br f -2 - 179 -0.295756 3 Br f 2 404 -0.295756 6 Br f 2 - 250 -0.256132 4 Br f -2 325 0.256132 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.854607D+00 Symmetry=eg - MO Center= 1.5D-12, -1.6D-12, 2.8D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.069308 1 C py 72 -3.069308 2 C py - 31 -1.946213 1 C d -1 88 -1.946213 2 C d -1 - 34 1.567134 1 C d 2 91 1.567134 2 C d 2 - 14 1.407524 1 C px 71 -1.407524 2 C px - 293 -1.099782 5 Br pz 443 1.099782 7 Br pz - - Vector 367 Occ=0.000000D+00 E= 2.854607D+00 Symmetry=eg - MO Center= -3.3D-13, 6.3D-13, 3.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.069308 1 C px 71 -3.069308 2 C px - 33 1.946213 1 C d 1 90 1.946213 2 C d 1 - 30 1.567134 1 C d -2 87 1.567134 2 C d -2 - 15 -1.407524 1 C py 72 1.407524 2 C py - 143 -1.045794 3 Br pz 368 1.045794 6 Br pz - - Vector 368 Occ=0.000000D+00 E= 2.862513D+00 Symmetry=a2g - MO Center= -1.7D-13, -3.0D-14, 4.2D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.373669 3 Br f 2 397 -0.373669 6 Br f 2 - 243 0.323607 4 Br f -2 318 -0.323607 5 Br f -2 - 468 0.323607 7 Br f -2 543 -0.323607 8 Br f -2 - 244 -0.281575 4 Br f -1 321 0.281575 5 Br f 1 - 471 -0.281575 7 Br f 1 544 0.281575 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.868496D+00 Symmetry=a2u - MO Center= 8.2D-13, -1.1D-12, -4.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.566579 1 C pz 73 17.566579 2 C pz - 7 -13.765098 1 C s 64 13.765098 2 C s - 32 -4.848718 1 C d 0 89 4.848718 2 C d 0 - 6 -4.608583 1 C s 63 4.608583 2 C s - 124 -2.179817 3 Br s 199 -2.179817 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.903767D+00 Symmetry=eu - MO Center= 7.8D-13, 4.1D-13, 2.8D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.693981 1 C py 72 4.693981 2 C py - 275 4.487036 5 Br s 425 -4.487036 7 Br s - 200 -3.585275 4 Br s 292 3.592092 5 Br py - 442 3.592092 7 Br py 500 3.585275 8 Br s - 14 3.172007 1 C px 71 3.172007 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.903767D+00 Symmetry=eu - MO Center= 1.6D-12, 1.0D-12, 6.6D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.693981 1 C px 71 4.693981 2 C px - 125 4.660551 3 Br s 350 -4.660551 6 Br s - 15 -3.172007 1 C py 72 -3.172007 2 C py - 200 -3.111223 4 Br s 500 3.111223 8 Br s - 142 -2.765662 3 Br py 367 -2.765662 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.907157D+00 Symmetry=eu - MO Center= -5.7D-13, 1.2D-12, -3.7D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.073543 1 C py 72 2.073543 2 C py - 275 1.969936 5 Br s 425 -1.969936 7 Br s - 292 1.832261 5 Br py 442 1.832261 7 Br py - 200 -1.574316 4 Br s 500 1.574316 8 Br s - 34 1.512094 1 C d 2 91 -1.512094 2 C d 2 - - Vector 373 Occ=0.000000D+00 E= 2.907157D+00 Symmetry=eu - MO Center= 1.6D-13, 4.2D-13, -1.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.073543 1 C px 71 2.073543 2 C px - 125 2.046275 3 Br s 350 -2.046275 6 Br s - 30 1.512094 1 C d -2 87 -1.512094 2 C d -2 - 15 -1.401658 1 C py 72 -1.401658 2 C py - 141 1.405532 3 Br px 366 1.405532 6 Br px - - Vector 374 Occ=0.000000D+00 E= 2.919494D+00 Symmetry=eg - MO Center= 6.2D-13, -4.0D-13, -1.4D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.581981 1 C px 71 -1.581981 2 C px - 200 -1.346291 4 Br s 500 -1.346291 8 Br s - 125 1.113780 3 Br s 350 1.113780 6 Br s - 216 1.097323 4 Br px 516 -1.097323 8 Br px - 142 -0.703475 3 Br py 367 0.703475 6 Br py - - Vector 375 Occ=0.000000D+00 E= 2.919494D+00 Symmetry=eg - MO Center= 2.1D-13, -9.2D-13, 3.0D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.581981 1 C py 72 -1.581981 2 C py - 275 1.420323 5 Br s 425 1.420323 7 Br s - 292 1.161895 5 Br py 442 -1.161895 7 Br py - 125 -0.911522 3 Br s 350 -0.911522 6 Br s - 141 -0.589698 3 Br px 366 0.589698 6 Br px - - Vector 376 Occ=0.000000D+00 E= 2.958116D+00 Symmetry=a2g - MO Center= -3.5D-13, -3.3D-14, 1.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.356193 3 Br f 2 397 -0.356193 6 Br f 2 - 243 0.308472 4 Br f -2 318 -0.308472 5 Br f -2 - 468 0.308472 7 Br f -2 543 -0.308472 8 Br f -2 - 244 0.266098 4 Br f -1 321 -0.266098 5 Br f 1 - 471 0.266098 7 Br f 1 544 -0.266098 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.961319D+00 Symmetry=a1g - MO Center= -4.8D-13, 3.0D-13, -2.9D-12, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.212813 1 C d 0 89 3.212813 2 C d 0 - 6 -1.938687 1 C s 63 -1.938687 2 C s - 16 -1.469171 1 C pz 73 1.469171 2 C pz - 45 -0.830685 1 C f 0 102 0.830685 2 C f 0 - 124 0.832306 3 Br s 199 0.832306 4 Br s - - Vector 378 Occ=0.000000D+00 E= 2.972293D+00 Symmetry=a2u - MO Center= -4.7D-13, -6.5D-14, 2.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.955808 1 C pz 73 4.955808 2 C pz - 7 3.869681 1 C s 64 -3.869681 2 C s - 6 -2.240903 1 C s 63 2.240903 2 C s - 32 -1.979699 1 C d 0 89 1.979699 2 C d 0 - 216 1.516829 4 Br px 292 -1.516829 5 Br py - - Vector 379 Occ=0.000000D+00 E= 3.021241D+00 Symmetry=eu - MO Center= 1.3D-13, -2.3D-13, 2.2D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.643778 1 C px 71 4.643778 2 C px - 216 3.299136 4 Br px 516 3.299136 8 Br px - 15 3.064585 1 C py 72 3.064585 2 C py - 200 -2.996025 4 Br s 500 2.996025 8 Br s - 292 2.606290 5 Br py 442 2.606290 7 Br py - - Vector 380 Occ=0.000000D+00 E= 3.021241D+00 Symmetry=eu - MO Center= 2.4D-13, 3.2D-13, 5.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.643778 1 C py 72 4.643778 2 C py - 125 -3.093600 3 Br s 350 3.093600 6 Br s - 14 -3.064585 1 C px 71 -3.064585 2 C px - 124 -2.552982 3 Br s 349 2.552982 6 Br s - 141 -2.497563 3 Br px 366 -2.497563 6 Br px - - Vector 381 Occ=0.000000D+00 E= 3.053607D+00 Symmetry=eg - MO Center= 3.7D-13, -3.7D-13, -4.0D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 9.373648 1 C px 71 -9.373648 2 C px - 216 4.820148 4 Br px 516 -4.820148 8 Br px - 200 -4.593726 4 Br s 500 -4.593726 8 Br s - 15 4.223867 1 C py 72 -4.223867 2 C py - 199 -3.622259 4 Br s 499 -3.622259 8 Br s - - Vector 382 Occ=0.000000D+00 E= 3.053607D+00 Symmetry=eg - MO Center= -1.4D-13, -1.4D-12, 7.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 9.373648 1 C py 72 -9.373648 2 C py - 125 -4.352633 3 Br s 350 -4.352633 6 Br s - 14 -4.223867 1 C px 71 4.223867 2 C px - 292 3.729149 5 Br py 442 -3.729149 7 Br py - 275 3.603934 5 Br s 425 3.603934 7 Br s - - Vector 383 Occ=0.000000D+00 E= 3.108370D+00 Symmetry=a1u - MO Center= -1.9D-13, -1.3D-13, -3.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.308864 4 Br py 285 0.308864 5 Br px - 435 0.308864 7 Br px 511 0.308864 8 Br py - 167 0.272082 3 Br f -3 173 0.272082 3 Br f 3 - 242 0.272082 4 Br f -3 248 0.272082 4 Br f 3 - 317 0.272082 5 Br f -3 323 0.272082 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.146421D+00 Symmetry=a1g - MO Center= -3.9D-12, 1.7D-13, 1.9D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.396762 1 C pz 73 -2.396762 2 C pz - 6 2.173841 1 C s 63 2.173841 2 C s - 13 -1.366848 1 C pz 70 1.366848 2 C pz - 32 -0.494697 1 C d 0 89 -0.494697 2 C d 0 - 45 0.429008 1 C f 0 102 -0.429008 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.148776D+00 Symmetry=eu - MO Center= -3.0D-12, 9.7D-13, -3.9D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 10.116823 1 C py 72 10.116823 2 C py - 292 7.321615 5 Br py 442 7.321615 7 Br py - 14 6.910549 1 C px 71 6.910549 2 C px - 275 6.526546 5 Br s 425 -6.526546 7 Br s - 34 6.217252 1 C d 2 91 -6.217252 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.148776D+00 Symmetry=eu - MO Center= 2.4D-12, -3.6D-12, -1.1D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 10.116823 1 C px 71 10.116823 2 C px - 15 -6.910549 1 C py 72 -6.910549 2 C py - 125 6.797239 3 Br s 350 -6.797239 6 Br s - 30 6.217252 1 C d -2 87 -6.217252 2 C d -2 - 124 6.015648 3 Br s 349 -6.015648 6 Br s - - Vector 387 Occ=0.000000D+00 E= 3.200966D+00 Symmetry=a2u - MO Center= 5.0D-13, 4.9D-13, 2.8D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.353621 1 C s 64 -13.353621 2 C s - 6 4.311909 1 C s 63 -4.311909 2 C s - 16 -3.885437 1 C pz 73 -3.885437 2 C pz - 5 -2.427656 1 C s 62 2.427656 2 C s - 125 -2.015143 3 Br s 200 -2.015143 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.206509D+00 Symmetry=eg - MO Center= 3.3D-12, 2.2D-12, 1.0D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.585413 1 C px 71 -8.585413 2 C px - 216 3.414423 4 Br px 516 -3.414423 8 Br px - 125 3.356497 3 Br s 350 3.356497 6 Br s - 200 -3.273241 4 Br s 500 -3.273241 8 Br s - 142 -2.729599 3 Br py 367 2.729599 6 Br py - - Vector 389 Occ=0.000000D+00 E= 3.206509D+00 Symmetry=eg - MO Center= -1.1D-12, -4.7D-13, -5.0D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.585413 1 C py 72 -8.585413 2 C py - 292 4.054181 5 Br py 442 -4.054181 7 Br py - 275 3.827681 5 Br s 425 3.827681 7 Br s - 274 2.938470 5 Br s 424 2.938470 7 Br s - 14 2.501777 1 C px 71 -2.501777 2 C px - - Vector 390 Occ=0.000000D+00 E= 3.240098D+00 Symmetry=a2g - MO Center= -2.2D-13, -5.3D-14, 3.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 -0.309949 4 Br f -1 251 0.308806 4 Br f -1 - 321 0.309949 5 Br f 1 328 -0.308806 5 Br f 1 - 471 -0.309949 7 Br f 1 478 0.308806 7 Br f 1 - 544 0.309949 8 Br f -1 551 -0.308806 8 Br f -1 - 166 0.282912 3 Br d 2 391 0.282912 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.256024D+00 Symmetry=eu - MO Center= 4.0D-12, 4.3D-12, 5.2D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.120778 1 C py 72 3.120778 2 C py - 292 2.636870 5 Br py 442 2.636870 7 Br py - 275 2.496810 5 Br s 425 -2.496810 7 Br s - 34 2.396226 1 C d 2 91 -2.396226 2 C d 2 - 14 2.332821 1 C px 71 2.332821 2 C px - - Vector 392 Occ=0.000000D+00 E= 3.256024D+00 Symmetry=eu - MO Center= 3.6D-13, 3.4D-13, -2.5D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.120778 1 C px 71 3.120778 2 C px - 125 2.661086 3 Br s 350 -2.661086 6 Br s - 30 2.396226 1 C d -2 87 -2.396226 2 C d -2 - 15 -2.332821 1 C py 72 -2.332821 2 C py - 141 2.099998 3 Br px 366 2.099998 6 Br px - - Vector 393 Occ=0.000000D+00 E= 3.268111D+00 Symmetry=eg - MO Center= -1.2D-12, 9.9D-13, 5.6D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 6.863211 1 C d 1 90 6.863211 2 C d 1 - 216 -4.167625 4 Br px 516 4.167625 8 Br px - 200 3.897511 4 Br s 500 3.897511 8 Br s - 199 2.719700 4 Br s 499 2.719700 8 Br s - 125 -2.529978 3 Br s 350 -2.529978 6 Br s - - Vector 394 Occ=0.000000D+00 E= 3.268111D+00 Symmetry=eg - MO Center= -3.3D-12, -1.1D-12, -5.7D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 6.863211 1 C d -1 88 6.863211 2 C d -1 - 292 3.949051 5 Br py 442 -3.949051 7 Br py - 275 3.710912 5 Br s 425 3.710912 7 Br s - 125 -3.039774 3 Br s 350 -3.039774 6 Br s - 274 2.589491 5 Br s 424 2.589491 7 Br s - - Vector 395 Occ=0.000000D+00 E= 3.299777D+00 Symmetry=eu - MO Center= -3.7D-13, -2.0D-12, -1.6D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.908992 1 C d 2 91 -2.908992 2 C d 2 - 275 2.150636 5 Br s 425 -2.150636 7 Br s - 15 2.089186 1 C py 72 2.089186 2 C py - 292 2.054785 5 Br py 442 2.054785 7 Br py - 200 -1.820789 4 Br s 500 1.820789 8 Br s - - Vector 396 Occ=0.000000D+00 E= 3.299777D+00 Symmetry=eu - MO Center= 2.3D-12, -4.4D-13, 2.0D-12, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.908992 1 C d -2 87 -2.908992 2 C d -2 - 125 2.292903 3 Br s 350 -2.292903 6 Br s - 14 2.089186 1 C px 71 2.089186 2 C px - 124 1.757656 3 Br s 349 -1.757656 6 Br s - 33 -1.651785 1 C d 1 90 1.651785 2 C d 1 - - Vector 397 Occ=0.000000D+00 E= 3.327181D+00 Symmetry=a2u - MO Center= 2.6D-14, -4.7D-14, -2.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.576513 1 C s 64 -13.576513 2 C s - 6 2.891305 1 C s 63 -2.891305 2 C s - 125 -2.321402 3 Br s 200 -2.321402 4 Br s - 275 -2.321402 5 Br s 350 2.321402 6 Br s - 425 2.321402 7 Br s 500 2.321402 8 Br s - - Vector 398 Occ=0.000000D+00 E= 3.362905D+00 Symmetry=a1g - MO Center= 7.2D-13, -5.1D-13, -3.5D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.122494 1 C s 64 8.122494 2 C s - 6 4.983213 1 C s 63 4.983213 2 C s - 16 4.079306 1 C pz 73 -4.079306 2 C pz - 125 -3.028313 3 Br s 200 -3.028313 4 Br s - 216 3.041543 4 Br px 275 -3.028313 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.419783D+00 Symmetry=a1g - MO Center= 4.5D-13, 2.2D-13, -8.5D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.069232 1 C s 63 5.069232 2 C s - 32 -2.497867 1 C d 0 89 -2.497867 2 C d 0 - 5 -1.038560 1 C s 62 -1.038560 2 C s - 125 -0.992362 3 Br s 200 -0.992362 4 Br s - 275 -0.992362 5 Br s 350 -0.992362 6 Br s - - Vector 400 Occ=0.000000D+00 E= 3.420683D+00 Symmetry=eg - MO Center= -8.3D-13, -5.4D-13, -4.8D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.073387 4 Br s 500 -1.073387 8 Br s - 14 1.009489 1 C px 71 -1.009489 2 C px - 125 0.876645 3 Br s 216 0.874786 4 Br px - 350 0.876645 6 Br s 516 -0.874786 8 Br px - 28 -0.581337 1 C d 1 85 -0.581337 2 C d 1 - - Vector 401 Occ=0.000000D+00 E= 3.420683D+00 Symmetry=eg - MO Center= -4.2D-13, -3.3D-13, -2.3D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.125851 5 Br s 425 1.125851 7 Br s - 15 1.009489 1 C py 72 -1.009489 2 C py - 292 0.919254 5 Br py 442 -0.919254 7 Br py - 125 -0.733310 3 Br s 350 -0.733310 6 Br s - 26 0.581337 1 C d -1 83 0.581337 2 C d -1 - - Vector 402 Occ=0.000000D+00 E= 3.444923D+00 Symmetry=a1u - MO Center= -8.4D-13, -7.8D-13, -3.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.639939 1 C f -3 48 0.639939 1 C f 3 - 99 0.639939 2 C f -3 105 0.639939 2 C f 3 - 166 0.594569 3 Br d 2 391 -0.594569 6 Br d 2 - 237 0.514912 4 Br d -2 312 -0.514912 5 Br d -2 - 462 0.514912 7 Br d -2 537 -0.514912 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.474978D+00 Symmetry=eg - MO Center= -2.9D-12, -8.0D-13, -5.3D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.208334 1 C f 1 103 -1.208334 2 C f 1 - 216 -1.046250 4 Br px 516 1.046250 8 Br px - 14 -0.843973 1 C px 71 0.843973 2 C px - 199 0.772821 4 Br s 499 0.772821 8 Br s - 292 -0.646962 5 Br py 442 0.646962 7 Br py - - Vector 404 Occ=0.000000D+00 E= 3.474978D+00 Symmetry=eg - MO Center= 1.2D-13, 1.5D-13, -1.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.208334 1 C f -1 101 -1.208334 2 C f -1 - 292 0.851625 5 Br py 442 -0.851625 7 Br py - 15 0.843973 1 C py 72 -0.843973 2 C py - 142 0.775342 3 Br py 367 -0.775342 6 Br py - 124 -0.734609 3 Br s 349 -0.734609 6 Br s - - Vector 405 Occ=0.000000D+00 E= 3.520076D+00 Symmetry=a2u - MO Center= 3.2D-12, 1.3D-12, 9.7D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.956417 1 C s 63 -5.956417 2 C s - 16 5.090551 1 C pz 73 5.090551 2 C pz - 7 -3.489568 1 C s 64 3.489568 2 C s - 5 -1.837212 1 C s 62 1.837212 2 C s - 216 1.594389 4 Br px 292 -1.594389 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.560814D+00 Symmetry=eu - MO Center= -3.9D-13, -1.8D-12, -4.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.519156 1 C d 2 91 -2.519156 2 C d 2 - 166 1.402682 3 Br d 2 391 -1.402682 6 Br d 2 - 31 -1.297713 1 C d -1 88 1.297713 2 C d -1 - 15 -1.118692 1 C py 72 -1.118692 2 C py - 141 1.023986 3 Br px 366 1.023986 6 Br px - - Vector 407 Occ=0.000000D+00 E= 3.560814D+00 Symmetry=eu - MO Center= 5.0D-13, 1.9D-13, -9.4D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.519156 1 C d -2 87 -2.519156 2 C d -2 - 291 1.343513 5 Br px 441 1.343513 7 Br px - 33 1.297713 1 C d 1 90 -1.297713 2 C d 1 - 312 1.195266 5 Br d -2 462 -1.195266 7 Br d -2 - 14 -1.118692 1 C px 71 -1.118692 2 C px - - Vector 408 Occ=0.000000D+00 E= 3.624186D+00 Symmetry=a1g - MO Center= 5.6D-13, 7.6D-13, 3.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 10.004609 1 C s 63 10.004609 2 C s - 16 5.434536 1 C pz 73 -5.434536 2 C pz - 5 -2.889965 1 C s 62 -2.889965 2 C s - 216 2.108757 4 Br px 292 -2.108757 5 Br py - 442 2.108757 7 Br py 516 -2.108757 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.659190D+00 Symmetry=eg - MO Center= -1.2D-12, 1.5D-12, 4.1D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.399863 1 C d -1 88 3.399863 2 C d -1 - 33 -2.967764 1 C d 1 90 -2.967764 2 C d 1 - 34 -2.691850 1 C d 2 91 -2.691850 2 C d 2 - 18 2.517963 1 C py 75 -2.517963 2 C py - 17 2.197947 1 C px 74 -2.197947 2 C px - - Vector 410 Occ=0.000000D+00 E= 3.659190D+00 Symmetry=eg - MO Center= 1.6D-12, 1.2D-12, 5.9D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.399863 1 C d 1 90 3.399863 2 C d 1 - 31 2.967764 1 C d -1 88 2.967764 2 C d -1 - 30 2.691850 1 C d -2 87 2.691850 2 C d -2 - 17 -2.517963 1 C px 74 2.517963 2 C px - 18 2.197947 1 C py 75 -2.197947 2 C py - - Vector 411 Occ=0.000000D+00 E= 3.762745D+00 Symmetry=a2g - MO Center= 1.6D-13, -1.6D-13, 4.2D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.935228 1 C f -3 48 0.935228 1 C f 3 - 99 -0.935228 2 C f -3 105 -0.935228 2 C f 3 - 166 0.668923 3 Br d 2 391 0.668923 6 Br d 2 - 237 0.579304 4 Br d -2 312 -0.579304 5 Br d -2 - 462 -0.579304 7 Br d -2 537 0.579304 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.803814D+00 Symmetry=a2u - MO Center= 1.2D-13, 3.3D-13, 3.1D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.198674 1 C s 63 -15.198674 2 C s - 7 9.603383 1 C s 64 -9.603383 2 C s - 5 -6.050319 1 C s 62 6.050319 2 C s - 125 -4.069197 3 Br s 200 -4.069197 4 Br s - 275 -4.069197 5 Br s 350 4.069197 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.819785D+00 Symmetry=eu - MO Center= 2.9D-13, 3.8D-13, 5.0D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.593750 1 C d 1 90 -1.593750 2 C d 1 - 31 1.077574 1 C d -1 88 -1.077574 2 C d -1 - 43 -1.046637 1 C f -2 100 -1.046637 2 C f -2 - 143 -0.976560 3 Br pz 368 -0.976560 6 Br pz - 163 0.874433 3 Br d -1 388 -0.874433 6 Br d -1 - - Vector 414 Occ=0.000000D+00 E= 3.819785D+00 Symmetry=eu - MO Center= 2.2D-13, -4.3D-13, -5.1D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.593750 1 C d -1 88 -1.593750 2 C d -1 - 313 1.146629 5 Br d -1 463 -1.146629 7 Br d -1 - 33 -1.077574 1 C d 1 90 1.077574 2 C d 1 - 47 1.046637 1 C f 2 104 1.046637 2 C f 2 - 293 0.940075 5 Br pz 443 0.940075 7 Br pz - - Vector 415 Occ=0.000000D+00 E= 3.867630D+00 Symmetry=a1g - MO Center= -2.0D-13, -1.9D-13, -5.1D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.450712 1 C s 64 5.450712 2 C s - 13 3.251503 1 C pz 70 -3.251503 2 C pz - 5 -2.565251 1 C s 62 -2.565251 2 C s - 32 2.390524 1 C d 0 89 2.390524 2 C d 0 - 125 -2.314170 3 Br s 200 -2.314170 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.913673D+00 Symmetry=eg - MO Center= 2.3D-13, 2.9D-13, -9.2D-14, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.999966 1 C px 71 -2.999966 2 C px - 125 2.518500 3 Br s 350 2.518500 6 Br s - 15 -2.112066 1 C py 72 2.112066 2 C py - 285 -1.882447 5 Br px 435 1.882447 7 Br px - 288 1.825084 5 Br px 438 -1.825084 7 Br px - - Vector 417 Occ=0.000000D+00 E= 3.913673D+00 Symmetry=eg - MO Center= 1.6D-13, -8.9D-14, 3.6D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.999966 1 C py 72 -2.999966 2 C py - 275 2.399803 5 Br s 425 2.399803 7 Br s - 14 2.112066 1 C px 71 -2.112066 2 C px - 292 2.074657 5 Br py 442 -2.074657 7 Br py - 200 -1.962368 4 Br s 500 -1.962368 8 Br s - - Vector 418 Occ=0.000000D+00 E= 3.998682D+00 Symmetry=a1g - MO Center= -2.9D-12, -1.8D-12, -1.7D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.319482 1 C s 64 3.319482 2 C s - 16 -3.253623 1 C pz 73 3.253623 2 C pz - 13 2.502962 1 C pz 70 -2.502962 2 C pz - 6 -2.120726 1 C s 63 -2.120726 2 C s - 140 -1.593257 3 Br pz 143 1.593569 3 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.022937D+00 Symmetry=eu - MO Center= 6.8D-13, -5.0D-13, 8.4D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.800469 3 Br pz 365 -1.800469 6 Br pz - 137 1.721847 3 Br pz 362 1.721847 6 Br pz - 215 1.168757 4 Br pz 285 -1.163608 5 Br px - 435 -1.163608 7 Br px 515 1.168757 8 Br pz - 288 1.139198 5 Br px 438 1.139198 7 Br px - - Vector 420 Occ=0.000000D+00 E= 4.022937D+00 Symmetry=eu - MO Center= 1.2D-12, 1.9D-12, -2.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.714283 5 Br pz 440 -1.714283 7 Br pz - 287 1.639425 5 Br pz 437 1.639425 7 Br pz - 215 1.404221 4 Br pz 515 1.404221 8 Br pz - 212 -1.342902 4 Br pz 512 -1.342902 8 Br pz - 286 1.059313 5 Br py 293 1.063313 5 Br pz - - Vector 421 Occ=0.000000D+00 E= 4.034400D+00 Symmetry=eu - MO Center= 8.1D-14, 5.5D-13, -5.9D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -1.901820 5 Br s 425 1.901820 7 Br s - 200 1.785123 4 Br s 500 -1.785123 8 Br s - 138 -1.550475 3 Br px 363 -1.550475 6 Br px - 139 -1.537781 3 Br py 364 -1.537781 6 Br py - 136 1.456923 3 Br py 361 1.456923 6 Br py - - Vector 422 Occ=0.000000D+00 E= 4.034400D+00 Symmetry=eu - MO Center= 1.8D-13, -1.6D-13, 3.7D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.128658 3 Br s 350 -2.128658 6 Br s - 288 1.903717 5 Br px 438 1.903717 7 Br px - 214 -1.792104 4 Br py 514 -1.792104 8 Br py - 291 -1.766003 5 Br px 441 -1.766003 7 Br px - 285 -1.735711 5 Br px 435 -1.735711 7 Br px - - Vector 423 Occ=0.000000D+00 E= 4.078756D+00 Symmetry=a1u - MO Center= 3.3D-13, -8.6D-13, -4.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.652025 4 Br py 288 -1.652025 5 Br px - 438 -1.652025 7 Br px 514 -1.652025 8 Br py - 211 1.622889 4 Br py 285 1.622889 5 Br px - 435 1.622889 7 Br px 511 1.622889 8 Br py - 138 1.209366 3 Br px 139 1.209366 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.099768D+00 Symmetry=a2u - MO Center= -4.4D-14, -2.7D-14, 2.2D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.338375 1 C s 64 -7.338375 2 C s - 140 1.476817 3 Br pz 215 1.476817 4 Br pz - 290 1.476817 5 Br pz 365 1.476817 6 Br pz - 440 1.476817 7 Br pz 515 1.476817 8 Br pz - 137 -1.415154 3 Br pz 212 -1.415154 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.152518D+00 Symmetry=eg - MO Center= 3.9D-13, -6.7D-16, 1.1D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.037037 4 Br pz 515 -2.037037 8 Br pz - 212 -1.828988 4 Br pz 512 1.828988 8 Br pz - 218 -1.769020 4 Br pz 518 1.769020 8 Br pz - 140 -1.384058 3 Br pz 365 1.384058 6 Br pz - 137 1.242700 3 Br pz 362 -1.242700 6 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.152518D+00 Symmetry=eg - MO Center= 7.9D-13, 7.1D-14, 2.8D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 1.975170 5 Br pz 440 -1.975170 7 Br pz - 287 -1.773440 5 Br pz 437 1.773440 7 Br pz - 293 -1.715293 5 Br pz 443 1.715293 7 Br pz - 140 -1.553081 3 Br pz 365 1.553081 6 Br pz - 137 1.394460 3 Br pz 362 -1.394460 6 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.156335D+00 Symmetry=a2g - MO Center= 4.6D-14, -5.6D-14, 4.2D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.758480 4 Br py 288 -1.758480 5 Br px - 438 1.758480 7 Br px 514 1.758480 8 Br py - 211 1.644407 4 Br py 285 1.644407 5 Br px - 435 -1.644407 7 Br px 511 -1.644407 8 Br py - 138 1.287296 3 Br px 139 1.287296 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.170034D+00 Symmetry=eg - MO Center= 5.5D-13, 3.1D-13, -3.0D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.255412 1 C px 68 -2.255412 2 C px - 17 -1.609696 1 C px 74 1.609696 2 C px - 12 -1.396868 1 C py 69 1.396868 2 C py - 141 1.136998 3 Br px 216 1.133320 4 Br px - 366 -1.136998 6 Br px 516 -1.133320 8 Br px - - Vector 429 Occ=0.000000D+00 E= 4.170034D+00 Symmetry=eg - MO Center= -3.7D-12, 1.8D-12, -5.5D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.255412 1 C py 69 -2.255412 2 C py - 18 -1.609696 1 C py 75 1.609696 2 C py - 11 1.396868 1 C px 68 -1.396868 2 C px - 292 1.169480 5 Br py 442 -1.169480 7 Br py - 142 1.064679 3 Br py 217 1.068357 4 Br py - - Vector 430 Occ=0.000000D+00 E= 4.194213D+00 Symmetry=eu - MO Center= 3.0D-12, 7.7D-13, -2.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.263078 1 C px 68 2.263078 2 C px - 12 -1.528216 1 C py 69 -1.528216 2 C py - 141 1.492611 3 Br px 366 1.492611 6 Br px - 216 1.404748 4 Br px 516 1.404748 8 Br px - 125 1.338924 3 Br s 142 -1.333312 3 Br py - - Vector 431 Occ=0.000000D+00 E= 4.194213D+00 Symmetry=eu - MO Center= 1.1D-12, -1.1D-12, 6.0D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.263078 1 C py 69 2.263078 2 C py - 292 1.808653 5 Br py 442 1.808653 7 Br py - 11 1.528216 1 C px 68 1.528216 2 C px - 216 1.384040 4 Br px 516 1.384040 8 Br px - 275 1.289303 5 Br s 425 -1.289303 7 Br s - - Vector 432 Occ=0.000000D+00 E= 4.207634D+00 Symmetry=a2u - MO Center= -2.8D-13, -4.0D-13, 2.2D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.432586 1 C s 64 -4.432586 2 C s - 125 -2.997505 3 Br s 200 -2.997505 4 Br s - 275 -2.997505 5 Br s 350 2.997505 6 Br s - 425 2.997505 7 Br s 500 2.997505 8 Br s - 216 2.572431 4 Br px 292 -2.572431 5 Br py - - Vector 433 Occ=0.000000D+00 E= 4.326988D+00 Symmetry=a1g - MO Center= 1.7D-13, 6.9D-14, -3.6D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.095334 1 C s 64 5.095334 2 C s - 125 -2.002836 3 Br s 200 -2.002836 4 Br s - 275 -2.002836 5 Br s 350 -2.002836 6 Br s - 425 -2.002836 7 Br s 500 -2.002836 8 Br s - 213 -1.862065 4 Br px 289 1.862065 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.504595D+00 Symmetry=eg - MO Center= 1.9D-13, 1.9D-13, -1.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.805675 3 Br s 350 5.805675 6 Br s - 200 -4.167367 4 Br s 500 -4.167367 8 Br s - 14 3.891937 1 C px 71 -3.891937 2 C px - 142 -3.387848 3 Br py 367 3.387848 6 Br py - 141 3.268652 3 Br px 366 -3.268652 6 Br px - - Vector 435 Occ=0.000000D+00 E= 4.504595D+00 Symmetry=eg - MO Center= 6.2D-14, -7.6D-14, -2.4D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.757939 5 Br s 425 5.757939 7 Br s - 292 4.533568 5 Br py 442 -4.533568 7 Br py - 200 -4.297786 4 Br s 500 -4.297786 8 Br s - 15 3.891937 1 C py 72 -3.891937 2 C py - 216 3.427893 4 Br px 516 -3.427893 8 Br px - - Vector 436 Occ=0.000000D+00 E= 4.535082D+00 Symmetry=a2u - MO Center= -4.3D-14, -4.8D-15, 1.2D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.459111 1 C s 63 -8.459111 2 C s - 16 -4.040399 1 C pz 73 -4.040399 2 C pz - 7 3.250997 1 C s 64 -3.250997 2 C s - 13 -3.213505 1 C pz 70 -3.213505 2 C pz - 5 -2.850708 1 C s 62 2.850708 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.550748D+00 Symmetry=eu - MO Center= -1.8D-13, -1.7D-13, -4.0D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.042742 5 Br s 425 -7.042742 7 Br s - 200 -5.628387 4 Br s 500 5.628387 8 Br s - 292 4.659807 5 Br py 442 4.659807 7 Br py - 15 4.003134 1 C py 72 4.003134 2 C py - 216 3.776420 4 Br px 516 3.776420 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.550748D+00 Symmetry=eu - MO Center= -1.6D-13, 6.0D-14, 1.3D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.315680 3 Br s 350 -7.315680 6 Br s - 200 -4.882707 4 Br s 500 4.882707 8 Br s - 14 4.003134 1 C px 71 4.003134 2 C px - 142 -3.579342 3 Br py 367 -3.579342 6 Br py - 141 3.441484 3 Br px 366 3.441484 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.790418D+00 Symmetry=eg - MO Center= -1.6D-13, -1.1D-13, -2.3D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.544567 1 C d 1 90 1.544567 2 C d 1 - 17 -1.113671 1 C px 74 1.113671 2 C px - 14 0.779470 1 C px 71 -0.779470 2 C px - 240 0.672904 4 Br d 1 540 0.672904 8 Br d 1 - 34 0.613988 1 C d 2 91 0.613988 2 C d 2 - - Vector 440 Occ=0.000000D+00 E= 4.790418D+00 Symmetry=eg - MO Center= -1.8D-13, -8.9D-14, -7.1D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.544567 1 C d -1 88 1.544567 2 C d -1 - 18 1.113671 1 C py 75 -1.113671 2 C py - 15 -0.779470 1 C py 72 0.779470 2 C py - 30 0.613988 1 C d -2 87 0.613988 2 C d -2 - 33 0.575133 1 C d 1 90 0.575133 2 C d 1 - - Vector 441 Occ=0.000000D+00 E= 4.891150D+00 Symmetry=a1u - MO Center= -5.0D-13, -1.2D-13, -3.3D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.546364 4 Br d -1 305 -0.546364 5 Br d 1 - 455 0.546364 7 Br d 1 528 -0.546364 8 Br d -1 - 233 -0.454016 4 Br d -1 310 0.454016 5 Br d 1 - 460 -0.454016 7 Br d 1 533 0.454016 8 Br d -1 - 153 -0.399966 3 Br d -1 155 0.399966 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.913863D+00 Symmetry=eu - MO Center= -1.2D-13, -1.6D-14, -5.5D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.522018 1 C d 2 91 -1.522018 2 C d 2 - 15 1.447078 1 C py 72 1.447078 2 C py - 274 0.806926 5 Br s 292 0.806073 5 Br py - 424 -0.806926 7 Br s 442 0.806073 7 Br py - 14 0.774479 1 C px 71 0.774479 2 C px - - Vector 443 Occ=0.000000D+00 E= 4.913863D+00 Symmetry=eu - MO Center= -8.5D-14, 8.0D-15, -1.2D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.522018 1 C d -2 87 -1.522018 2 C d -2 - 14 1.447078 1 C px 71 1.447078 2 C px - 124 0.793122 3 Br s 349 -0.793122 6 Br s - 15 -0.774479 1 C py 72 -0.774479 2 C py - 125 0.701356 3 Br s 350 -0.701356 6 Br s - - Vector 444 Occ=0.000000D+00 E= 4.956964D+00 Symmetry=a2u - MO Center= -3.4D-13, -1.3D-13, -7.7D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.860179 1 C s 64 -4.860179 2 C s - 16 -3.495788 1 C pz 73 -3.495788 2 C pz - 6 1.131449 1 C s 63 -1.131449 2 C s - 13 0.716700 1 C pz 70 0.716700 2 C pz - 125 -0.627954 3 Br s 200 -0.627954 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.978457D+00 Symmetry=a1g - MO Center= -1.5D-12, -3.7D-13, -2.3D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.074589 1 C s 64 2.074589 2 C s - 16 -0.942930 1 C pz 73 0.942930 2 C pz - 125 -0.889648 3 Br s 200 -0.889648 4 Br s - 275 -0.889648 5 Br s 350 -0.889648 6 Br s - 425 -0.889648 7 Br s 500 -0.889648 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.998463D+00 Symmetry=eg - MO Center= -4.8D-12, -1.7D-11, -2.3D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.495794 1 C px 71 -3.495794 2 C px - 125 3.131998 3 Br s 350 3.131998 6 Br s - 15 -2.969305 1 C py 72 2.969305 2 C py - 200 -1.786884 4 Br s 500 -1.786884 8 Br s - 17 1.491034 1 C px 74 -1.491034 2 C px - - Vector 447 Occ=0.000000D+00 E= 4.998463D+00 Symmetry=eg - MO Center= 4.8D-14, -1.6D-13, -3.4D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.495794 1 C py 72 -3.495794 2 C py - 14 2.969305 1 C px 71 -2.969305 2 C px - 275 2.839918 5 Br s 425 2.839918 7 Br s - 200 -2.584862 4 Br s 500 -2.584862 8 Br s - 292 1.781884 5 Br py 442 -1.781884 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.999491D+00 Symmetry=eu - MO Center= 9.6D-12, 6.9D-12, 8.7D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 -0.579643 5 Br d 0 454 0.579643 7 Br d 0 - 229 0.537017 4 Br d 0 529 -0.537017 8 Br d 0 - 303 -0.519913 5 Br d -1 453 0.519913 7 Br d -1 - 309 0.487253 5 Br d 0 459 -0.487253 7 Br d 0 - 230 0.479759 4 Br d 1 530 -0.479759 8 Br d 1 - - Vector 449 Occ=0.000000D+00 E= 4.999491D+00 Symmetry=eu - MO Center= -7.5D-12, 9.1D-12, 2.1D-11, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.644704 3 Br d 0 379 -0.644704 6 Br d 0 - 152 -0.561626 3 Br d -2 377 0.561626 6 Br d -2 - 159 -0.541944 3 Br d 0 384 0.541944 6 Br d 0 - 157 0.533010 3 Br d -2 382 -0.533010 6 Br d -2 - 125 0.456171 3 Br s 350 -0.456171 6 Br s - - Vector 450 Occ=0.000000D+00 E= 5.011701D+00 Symmetry=a1g - MO Center= 2.7D-12, 9.0D-13, 5.6D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.878053 1 C s 64 1.878053 2 C s - 154 -0.706494 3 Br d 0 229 -0.706494 4 Br d 0 - 304 -0.706494 5 Br d 0 379 -0.706494 6 Br d 0 - 454 -0.706494 7 Br d 0 529 -0.706494 8 Br d 0 - 159 0.635901 3 Br d 0 234 0.635901 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.043299D+00 Symmetry=a1g - MO Center= 1.4D-12, 3.0D-13, 4.5D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.593305 1 C pz 73 -2.593305 2 C pz - 19 1.630045 1 C pz 76 -1.630045 2 C pz - 6 1.510475 1 C s 63 1.510475 2 C s - 13 -1.390052 1 C pz 70 1.390052 2 C pz - 32 -0.713534 1 C d 0 89 -0.713534 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.053919D+00 Symmetry=a1u - MO Center= -1.6D-11, -6.6D-12, -8.5D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.529207 3 Br d 2 391 -0.529207 6 Br d 2 - 228 -0.493099 4 Br d -1 305 0.493099 5 Br d 1 - 455 -0.493099 7 Br d 1 528 0.493099 8 Br d -1 - 237 0.458307 4 Br d -2 312 -0.458307 5 Br d -2 - 462 0.458307 7 Br d -2 537 -0.458307 8 Br d -2 - - Vector 453 Occ=0.000000D+00 E= 5.056087D+00 Symmetry=eg - MO Center= 6.0D-12, 9.1D-12, -5.5D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.426761 4 Br s 500 2.426761 8 Br s - 125 -2.171451 3 Br s 350 -2.171451 6 Br s - 216 -2.002519 4 Br px 516 2.002519 8 Br px - 14 -1.485990 1 C px 71 1.485990 2 C px - 141 -1.326093 3 Br px 366 1.326093 6 Br px - - Vector 454 Occ=0.000000D+00 E= 5.056087D+00 Symmetry=eg - MO Center= 1.4D-11, -2.2D-12, 2.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.654779 5 Br s 425 2.654779 7 Br s - 292 2.186759 5 Br py 442 -2.186759 7 Br py - 125 -1.548495 3 Br s 350 -1.548495 6 Br s - 15 1.485990 1 C py 72 -1.485990 2 C py - 200 -1.106284 4 Br s 500 -1.106284 8 Br s - - Vector 455 Occ=0.000000D+00 E= 5.064526D+00 Symmetry=a2u - MO Center= -6.6D-12, 1.6D-12, -3.9D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.956720 1 C pz 73 -7.956720 2 C pz - 7 7.553427 1 C s 64 -7.553427 2 C s - 19 -2.800627 1 C pz 76 -2.800627 2 C pz - 32 2.039414 1 C d 0 89 -2.039414 2 C d 0 - 125 1.724838 3 Br s 200 1.724838 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078261D+00 Symmetry=eu - MO Center= -1.7D-12, -9.6D-13, 3.6D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.847652 1 C d 2 91 -0.847652 2 C d 2 - 33 0.768411 1 C d 1 90 -0.768411 2 C d 1 - 216 -0.724254 4 Br px 516 -0.724254 8 Br px - 200 0.617957 4 Br s 500 -0.617957 8 Br s - 11 -0.607711 1 C px 68 -0.607711 2 C px - - Vector 457 Occ=0.000000D+00 E= 5.078261D+00 Symmetry=eu - MO Center= -1.6D-12, -7.4D-13, -3.1D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.847652 1 C d -2 87 -0.847652 2 C d -2 - 31 0.768411 1 C d -1 88 -0.768411 2 C d -1 - 141 -0.616142 3 Br px 366 -0.616142 6 Br px - 12 0.607711 1 C py 69 0.607711 2 C py - 227 -0.565641 4 Br d -2 527 0.565641 8 Br d -2 - - Vector 458 Occ=0.000000D+00 E= 5.097092D+00 Symmetry=eg - MO Center= 2.9D-12, 3.6D-13, -7.4D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.049431 1 C px 74 -2.049431 2 C px - 14 -1.538654 1 C px 71 1.538654 2 C px - 33 -0.752584 1 C d 1 90 -0.752584 2 C d 1 - 18 0.627657 1 C py 75 -0.627657 2 C py - 218 -0.613079 4 Br pz 305 0.614089 5 Br d 1 - - Vector 459 Occ=0.000000D+00 E= 5.097092D+00 Symmetry=eg - MO Center= 2.1D-12, -3.1D-13, -6.7D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.049431 1 C py 75 -2.049431 2 C py - 15 -1.538654 1 C py 72 1.538654 2 C py - 31 0.752584 1 C d -1 88 0.752584 2 C d -1 - 228 -0.680564 4 Br d -1 528 -0.680564 8 Br d -1 - 17 -0.627657 1 C px 74 0.627657 2 C px - - Vector 460 Occ=0.000000D+00 E= 5.100177D+00 Symmetry=eu - MO Center= 7.5D-13, 3.1D-13, 9.3D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.276751 1 C py 72 1.276751 2 C py - 18 1.010959 1 C py 75 1.010959 2 C py - 275 0.968663 5 Br s 425 -0.968663 7 Br s - 14 0.879443 1 C px 71 0.879443 2 C px - 166 -0.874686 3 Br d 2 391 0.874686 6 Br d 2 - - Vector 461 Occ=0.000000D+00 E= 5.100177D+00 Symmetry=eu - MO Center= 4.3D-13, 1.7D-13, 8.4D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.276751 1 C px 71 1.276751 2 C px - 17 1.010959 1 C px 74 1.010959 2 C px - 125 1.010964 3 Br s 350 -1.010964 6 Br s - 15 -0.879443 1 C py 72 -0.879443 2 C py - 291 -0.789823 5 Br px 441 -0.789823 7 Br px - - Vector 462 Occ=0.000000D+00 E= 5.156072D+00 Symmetry=a2g - MO Center= -6.8D-14, 1.6D-14, 6.2D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.741324 4 Br d -1 305 -0.741324 5 Br d 1 - 455 -0.741324 7 Br d 1 528 0.741324 8 Br d -1 - 233 -0.718808 4 Br d -1 310 0.718808 5 Br d 1 - 460 0.718808 7 Br d 1 533 -0.718808 8 Br d -1 - 153 -0.542687 3 Br d -1 155 0.542687 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.174100D+00 Symmetry=a2g - MO Center= 2.4D-13, 3.6D-14, 4.7D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.726744 3 Br d 2 386 -0.726744 6 Br d 2 - 156 0.665113 3 Br d 2 381 0.665113 6 Br d 2 - 166 0.640043 3 Br d 2 391 0.640043 6 Br d 2 - 232 -0.629379 4 Br d -2 307 0.629379 5 Br d -2 - 457 0.629379 7 Br d -2 532 -0.629379 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.259941D+00 Symmetry=eu - MO Center= 3.3D-13, 6.9D-14, 2.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.688366 5 Br d 1 460 0.688366 7 Br d 1 - 305 0.663648 5 Br d 1 455 -0.663648 7 Br d 1 - 159 -0.646279 3 Br d 0 384 0.646279 6 Br d 0 - 154 0.628683 3 Br d 0 379 -0.628683 6 Br d 0 - 233 -0.497820 4 Br d -1 533 0.497820 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.259941D+00 Symmetry=eu - MO Center= 4.1D-13, 9.5D-15, -7.0D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.625174 3 Br d -1 309 0.622166 5 Br d 0 - 383 0.625174 6 Br d -1 459 -0.622166 7 Br d 0 - 233 -0.607468 4 Br d -1 304 -0.605226 5 Br d 0 - 454 0.605226 7 Br d 0 533 0.607468 8 Br d -1 - 153 0.599066 3 Br d -1 378 -0.599066 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.311964D+00 Symmetry=eg - MO Center= -2.7D-13, -5.7D-13, -2.0D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.054840 1 C d -1 88 2.054840 2 C d -1 - 30 0.846738 1 C d -2 87 0.846738 2 C d -2 - 15 -0.674739 1 C py 72 0.674739 2 C py - 227 -0.658256 4 Br d -2 527 -0.658256 8 Br d -2 - 232 0.608895 4 Br d -2 532 0.608895 8 Br d -2 - - Vector 467 Occ=0.000000D+00 E= 5.311964D+00 Symmetry=eg - MO Center= -2.1D-13, 2.3D-14, 1.2D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.054840 1 C d 1 90 2.054840 2 C d 1 - 34 0.846738 1 C d 2 91 0.846738 2 C d 2 - 14 0.674739 1 C px 71 -0.674739 2 C px - 156 -0.667116 3 Br d 2 381 -0.667116 6 Br d 2 - 302 -0.624062 5 Br d -2 452 -0.624062 7 Br d -2 - - Vector 468 Occ=0.000000D+00 E= 5.339988D+00 Symmetry=a2u - MO Center= 2.6D-13, 4.3D-13, 1.8D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.327288 1 C s 63 -3.327288 2 C s - 7 -2.796678 1 C s 64 2.796678 2 C s - 16 2.196144 1 C pz 73 2.196144 2 C pz - 5 -1.052172 1 C s 62 1.052172 2 C s - 125 -0.960498 3 Br s 200 -0.960498 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.397768D+00 Symmetry=eg - MO Center= 2.7D-13, 1.8D-14, -3.9D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.125860 1 C d 1 90 2.125860 2 C d 1 - 199 1.085332 4 Br s 499 1.085332 8 Br s - 31 -0.902357 1 C d -1 88 -0.902357 2 C d -1 - 234 -0.898119 4 Br d 0 534 -0.898119 8 Br d 0 - 229 0.769649 4 Br d 0 529 0.769649 8 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.397768D+00 Symmetry=eg - MO Center= 2.7D-13, -2.3D-13, -1.0D-12, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.125860 1 C d -1 88 2.125860 2 C d -1 - 124 -1.016189 3 Br s 349 -1.016189 6 Br s - 33 0.902357 1 C d 1 90 0.902357 2 C d 1 - 274 0.863662 5 Br s 424 0.863662 7 Br s - 159 0.840902 3 Br d 0 384 0.840902 6 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.437532D+00 Symmetry=a1u - MO Center= 3.8D-13, 1.8D-13, -1.9D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.718993 3 Br d 2 386 0.718993 6 Br d 2 - 156 0.674792 3 Br d 2 381 -0.674792 6 Br d 2 - 232 -0.622666 4 Br d -2 307 0.622666 5 Br d -2 - 457 -0.622666 7 Br d -2 532 0.622666 8 Br d -2 - 227 0.584387 4 Br d -2 302 -0.584387 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.446739D+00 Symmetry=eu - MO Center= -3.6D-15, 2.1D-13, 4.0D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.490778 1 C d 2 91 -1.490778 2 C d 2 - 18 1.145332 1 C py 75 1.145332 2 C py - 275 1.129776 5 Br s 425 -1.129776 7 Br s - 274 1.085099 5 Br s 424 -1.085099 7 Br s - 200 -0.902889 4 Br s 500 0.902889 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.446739D+00 Symmetry=eu - MO Center= -2.1D-13, 1.7D-13, 1.2D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.490778 1 C d -2 87 -1.490778 2 C d -2 - 125 1.173560 3 Br s 350 -1.173560 6 Br s - 17 1.145332 1 C px 74 1.145332 2 C px - 124 1.127152 3 Br s 349 -1.127152 6 Br s - 200 -0.783270 4 Br s 500 0.783270 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.596838D+00 Symmetry=a2g - MO Center= 7.4D-14, 9.2D-14, 3.1D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.480680 3 Br d 2 386 0.480680 6 Br d 2 - 156 -0.445599 3 Br d 2 381 -0.445599 6 Br d 2 - 50 0.425307 1 C g -3 56 0.425307 1 C g 3 - 107 0.425307 2 C g -3 113 0.425307 2 C g 3 - 232 0.416282 4 Br d -2 307 -0.416282 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.628628D+00 Symmetry=eg - MO Center= 9.0D-14, 1.9D-14, 2.9D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.408625 3 Br s 349 1.408625 6 Br s - 14 1.112397 1 C px 71 -1.112397 2 C px - 199 -0.900133 4 Br s 499 -0.900133 8 Br s - 15 -0.804667 1 C py 72 0.804667 2 C py - 123 -0.626416 3 Br s 348 -0.626416 6 Br s - - Vector 476 Occ=0.000000D+00 E= 5.628628D+00 Symmetry=eg - MO Center= 4.7D-14, -2.3D-14, 1.6D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.332962 5 Br s 424 1.332962 7 Br s - 15 1.112397 1 C py 72 -1.112397 2 C py - 199 -1.106847 4 Br s 499 -1.106847 8 Br s - 14 0.804667 1 C px 71 -0.804667 2 C px - 308 -0.662484 5 Br d -1 458 -0.662484 7 Br d -1 - - Vector 477 Occ=0.000000D+00 E= 5.708699D+00 Symmetry=a1g - MO Center= -1.5D-13, -5.0D-14, -5.8D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.628815 1 C pz 73 -1.628815 2 C pz - 7 -1.378189 1 C s 64 -1.378189 2 C s - 13 -1.046120 1 C pz 70 1.046120 2 C pz - 6 -0.806343 1 C s 63 -0.806343 2 C s - 5 0.709485 1 C s 62 0.709485 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.790875D+00 Symmetry=eu - MO Center= 3.6D-14, 1.0D-14, 2.0D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.822502 1 C py 72 2.822502 2 C py - 274 2.261700 5 Br s 424 -2.261700 7 Br s - 14 1.907953 1 C px 71 1.907953 2 C px - 199 -1.807495 4 Br s 499 1.807495 8 Br s - 31 1.613082 1 C d -1 88 -1.613082 2 C d -1 - - Vector 479 Occ=0.000000D+00 E= 5.790875D+00 Symmetry=eu - MO Center= 3.6D-14, 1.9D-14, 2.1D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.822502 1 C px 71 2.822502 2 C px - 124 2.349351 3 Br s 349 -2.349351 6 Br s - 15 -1.907953 1 C py 72 -1.907953 2 C py - 33 -1.613082 1 C d 1 90 1.613082 2 C d 1 - 199 -1.568029 4 Br s 499 1.568029 8 Br s - - Vector 480 Occ=0.000000D+00 E= 5.846403D+00 Symmetry=a2u - MO Center= -4.4D-15, -1.3D-14, 2.2D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.070877 1 C s 64 -7.070877 2 C s - 16 -6.240714 1 C pz 73 -6.240714 2 C pz - 6 4.244049 1 C s 63 -4.244049 2 C s - 32 2.071696 1 C d 0 89 -2.071696 2 C d 0 - 13 -1.859370 1 C pz 70 -1.859370 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.027877D+00 Symmetry=eu - MO Center= 2.3D-14, 2.2D-14, 9.2D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.771150 5 Br s 424 -1.771150 7 Br s - 199 -1.415460 4 Br s 499 1.415460 8 Br s - 15 1.320122 1 C py 72 1.320122 2 C py - 34 0.961294 1 C d 2 91 -0.961294 2 C d 2 - 14 0.892376 1 C px 71 0.892376 2 C px - - Vector 482 Occ=0.000000D+00 E= 6.027877D+00 Symmetry=eu - MO Center= 1.5D-13, -1.1D-13, -3.6D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.839790 3 Br s 349 -1.839790 6 Br s - 14 1.320122 1 C px 71 1.320122 2 C px - 199 -1.227932 4 Br s 499 1.227932 8 Br s - 30 0.961294 1 C d -2 87 -0.961294 2 C d -2 - 123 -0.898396 3 Br s 348 0.898396 6 Br s - - Vector 483 Occ=0.000000D+00 E= 6.058441D+00 Symmetry=a1g - MO Center= -1.3D-13, 1.1D-13, -2.4D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.124081 1 C s 63 4.124081 2 C s - 16 2.856645 1 C pz 73 -2.856645 2 C pz - 7 -2.070244 1 C s 64 -2.070244 2 C s - 32 -1.982776 1 C d 0 89 -1.982776 2 C d 0 - 13 -1.356884 1 C pz 70 1.356884 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.109872D+00 Symmetry=eg - MO Center= 5.8D-14, 1.0D-13, -8.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.154166 1 C py 31 -2.164106 1 C d -1 - 72 -2.154166 2 C py 88 -2.164106 2 C d -1 - 18 -1.039044 1 C py 75 1.039044 2 C py - 275 -0.952951 5 Br s 425 -0.952951 7 Br s - 44 0.860175 1 C f -1 101 -0.860175 2 C f -1 - - Vector 485 Occ=0.000000D+00 E= 6.109872D+00 Symmetry=eg - MO Center= 9.7D-15, 2.5D-14, -9.0D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.154166 1 C px 33 2.164106 1 C d 1 - 71 -2.154166 2 C px 90 2.164106 2 C d 1 - 17 -1.039044 1 C px 74 1.039044 2 C px - 200 0.991685 4 Br s 500 0.991685 8 Br s - 46 -0.860175 1 C f 1 103 0.860175 2 C f 1 - - Vector 486 Occ=0.000000D+00 E= 6.261470D+00 Symmetry=a2u - MO Center= 4.2D-15, -4.4D-14, 4.7D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.101550 1 C s 63 -6.101550 2 C s - 5 -1.975446 1 C s 62 1.975446 2 C s - 13 -1.435573 1 C pz 70 -1.435573 2 C pz - 45 -1.257163 1 C f 0 102 -1.257163 2 C f 0 - 124 -1.124729 3 Br s 199 -1.124729 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.277127D+00 Symmetry=eu - MO Center= 1.9D-14, 5.0D-15, -8.5D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.057637 1 C d -2 87 -1.057637 2 C d -2 - 28 -0.770764 1 C d 1 85 0.770764 2 C d 1 - 25 -0.731206 1 C d -2 82 0.731206 2 C d -2 - 23 0.658938 1 C d 1 80 -0.658938 2 C d 1 - 20 0.644325 1 C d -2 77 -0.644325 2 C d -2 - - Vector 488 Occ=0.000000D+00 E= 6.277127D+00 Symmetry=eu - MO Center= 1.2D-15, 1.1D-14, 1.2D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.057637 1 C d 2 91 -1.057637 2 C d 2 - 26 0.770764 1 C d -1 83 -0.770764 2 C d -1 - 29 -0.731206 1 C d 2 86 0.731206 2 C d 2 - 21 -0.658938 1 C d -1 78 0.658938 2 C d -1 - 24 0.644325 1 C d 2 81 -0.644325 2 C d 2 - - Vector 489 Occ=0.000000D+00 E= 6.357322D+00 Symmetry=a1g - MO Center= -5.2D-16, -1.2D-14, 8.0D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.810287 1 C d 0 89 1.810287 2 C d 0 - 16 -1.745269 1 C pz 73 1.745269 2 C pz - 13 1.644537 1 C pz 70 -1.644537 2 C pz - 45 -1.183874 1 C f 0 102 1.183874 2 C f 0 - 6 -1.097140 1 C s 63 -1.097140 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.439372D+00 Symmetry=a2u - MO Center= -3.5D-15, 4.2D-15, -4.8D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.822594 1 C pz 73 5.822594 2 C pz - 32 -1.911647 1 C d 0 89 1.911647 2 C d 0 - 13 -1.478380 1 C pz 70 -1.478380 2 C pz - 6 -1.148519 1 C s 63 1.148519 2 C s - 124 -1.098420 3 Br s 199 -1.098420 4 Br s - - Vector 491 Occ=0.000000D+00 E= 6.453368D+00 Symmetry=eg - MO Center= -5.2D-15, -1.5D-14, -9.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.913080 1 C d 1 90 1.913080 2 C d 1 - 46 -1.557975 1 C f 1 103 1.557975 2 C f 1 - 11 0.907632 1 C px 68 -0.907632 2 C px - 39 0.814868 1 C f 1 96 -0.814868 2 C f 1 - 31 0.782422 1 C d -1 88 0.782422 2 C d -1 - - Vector 492 Occ=0.000000D+00 E= 6.453368D+00 Symmetry=eg - MO Center= -1.7D-14, 1.3D-14, -5.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.913080 1 C d -1 88 1.913080 2 C d -1 - 44 -1.557975 1 C f -1 101 1.557975 2 C f -1 - 12 -0.907632 1 C py 69 0.907632 2 C py - 37 0.814868 1 C f -1 94 -0.814868 2 C f -1 - 33 -0.782422 1 C d 1 90 -0.782422 2 C d 1 - - Vector 493 Occ=0.000000D+00 E= 6.500728D+00 Symmetry=a1u - MO Center= 2.6D-14, 7.5D-14, -1.3D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.814613 1 C f -3 48 0.814613 1 C f 3 - 99 0.814613 2 C f -3 105 0.814613 2 C f 3 - 35 -0.623000 1 C f -3 41 -0.623000 1 C f 3 - 92 -0.623000 2 C f -3 98 -0.623000 2 C f 3 - 166 0.287616 3 Br d 2 391 -0.287616 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.559182D+00 Symmetry=eg - MO Center= -8.7D-15, -2.8D-14, 2.1D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.044596 1 C px 71 -2.044596 2 C px - 34 1.763861 1 C d 2 91 1.763861 2 C d 2 - 199 -1.267265 4 Br s 499 -1.267265 8 Br s - 15 1.239623 1 C py 72 -1.239623 2 C py - 274 0.953065 5 Br s 424 0.953065 7 Br s - - Vector 495 Occ=0.000000D+00 E= 6.559182D+00 Symmetry=eg - MO Center= -5.1D-14, -3.0D-14, 8.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.044596 1 C py 72 -2.044596 2 C py - 30 -1.763861 1 C d -2 87 -1.763861 2 C d -2 - 124 -1.281908 3 Br s 349 -1.281908 6 Br s - 14 -1.239623 1 C px 71 1.239623 2 C px - 274 0.913059 5 Br s 424 0.913059 7 Br s - - Vector 496 Occ=0.000000D+00 E= 6.620733D+00 Symmetry=a1g - MO Center= 3.1D-14, -1.4D-14, -1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.252423 1 C s 7 -2.246918 1 C s - 63 2.252423 2 C s 64 -2.246918 2 C s - 124 0.992612 3 Br s 199 0.992612 4 Br s - 274 0.992612 5 Br s 349 0.992612 6 Br s - 424 0.992612 7 Br s 499 0.992612 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.704791D+00 Symmetry=a2u - MO Center= 2.2D-14, 1.8D-14, 5.5D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.165243 1 C pz 73 7.165243 2 C pz - 7 -6.377850 1 C s 64 6.377850 2 C s - 32 -2.711058 1 C d 0 89 2.711058 2 C d 0 - 6 -1.611197 1 C s 63 1.611197 2 C s - 124 -1.144373 3 Br s 199 -1.144373 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.715367D+00 Symmetry=eu - MO Center= -1.2D-14, 3.2D-16, -1.4D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.270682 1 C py 72 3.270682 2 C py - 274 2.774688 5 Br s 424 -2.774688 7 Br s - 34 2.651020 1 C d 2 91 -2.651020 2 C d 2 - 199 -2.064114 4 Br s 499 2.064114 8 Br s - 292 1.957827 5 Br py 442 1.957827 7 Br py - - Vector 499 Occ=0.000000D+00 E= 6.715367D+00 Symmetry=eu - MO Center= -3.6D-14, -1.6D-14, -1.7D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.270682 1 C px 71 3.270682 2 C px - 124 2.793684 3 Br s 349 -2.793684 6 Br s - 30 2.651020 1 C d -2 87 -2.651020 2 C d -2 - 199 -2.012217 4 Br s 499 2.012217 8 Br s - 15 -1.944261 1 C py 72 -1.944261 2 C py - - Vector 500 Occ=0.000000D+00 E= 6.820057D+00 Symmetry=a2g - MO Center= 2.8D-14, -7.2D-15, 1.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029976 1 C f -3 48 1.029976 1 C f 3 - 99 -1.029976 2 C f -3 105 -1.029976 2 C f 3 - 35 -0.685726 1 C f -3 41 -0.685726 1 C f 3 - 92 0.685726 2 C f -3 98 0.685726 2 C f 3 - 217 -0.354855 4 Br py 291 -0.354855 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.982202D+00 Symmetry=eu - MO Center= -1.1D-15, -1.0D-13, -5.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.785880 1 C f -2 100 -0.785880 2 C f -2 - 30 0.746283 1 C d -2 87 -0.746283 2 C d -2 - 46 0.680771 1 C f 1 103 0.680771 2 C f 1 - 25 -0.676365 1 C d -2 82 0.676365 2 C d -2 - 39 -0.615972 1 C f 1 96 -0.615972 2 C f 1 - - Vector 502 Occ=0.000000D+00 E= 6.982202D+00 Symmetry=eu - MO Center= 6.2D-15, 1.9D-14, 1.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.785880 1 C f 2 104 -0.785880 2 C f 2 - 34 0.746283 1 C d 2 91 -0.746283 2 C d 2 - 44 -0.680771 1 C f -1 101 -0.680771 2 C f -1 - 29 -0.676365 1 C d 2 86 0.676365 2 C d 2 - 37 0.615972 1 C f -1 94 0.615972 2 C f -1 - - Vector 503 Occ=0.000000D+00 E= 7.010638D+00 Symmetry=eu - MO Center= -2.8D-13, 1.3D-13, -9.5D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.469449 4 Br s 500 -1.469449 8 Br s - 275 -1.423774 5 Br s 425 1.423774 7 Br s - 14 -1.028224 1 C px 71 -1.028224 2 C px - 29 -0.990713 1 C d 2 86 0.990713 2 C d 2 - 15 -0.973489 1 C py 72 -0.973489 2 C py - - Vector 504 Occ=0.000000D+00 E= 7.010638D+00 Symmetry=eu - MO Center= -4.1D-14, -1.7D-13, -4.8D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.670403 3 Br s 350 -1.670403 6 Br s - 143 -1.086450 3 Br pz 368 -1.086450 6 Br pz - 15 -1.028224 1 C py 72 -1.028224 2 C py - 25 0.990713 1 C d -2 82 -0.990713 2 C d -2 - 14 0.973489 1 C px 71 0.973489 2 C px - - Vector 505 Occ=0.000000D+00 E= 7.056486D+00 Symmetry=eg - MO Center= 2.6D-13, 3.3D-13, 1.8D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.112745 1 C px 71 -3.112745 2 C px - 199 -2.248439 4 Br s 499 -2.248439 8 Br s - 124 1.848253 3 Br s 349 1.848253 6 Br s - 216 1.639021 4 Br px 516 -1.639021 8 Br px - 33 -1.445642 1 C d 1 90 -1.445642 2 C d 1 - - Vector 506 Occ=0.000000D+00 E= 7.056486D+00 Symmetry=eg - MO Center= 3.8D-14, -1.5D-13, 2.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.112745 1 C py 72 -3.112745 2 C py - 274 2.365226 5 Br s 424 2.365226 7 Br s - 292 1.739115 5 Br py 442 -1.739115 7 Br py - 124 -1.529184 3 Br s 349 -1.529184 6 Br s - 31 1.445642 1 C d -1 88 1.445642 2 C d -1 - - Vector 507 Occ=0.000000D+00 E= 7.231208D+00 Symmetry=a1g - MO Center= 1.3D-13, -1.7D-14, -1.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.017305 1 C s 63 7.017305 2 C s - 16 4.671284 1 C pz 73 -4.671284 2 C pz - 32 -2.572747 1 C d 0 89 -2.572747 2 C d 0 - 13 -2.074934 1 C pz 70 2.074934 2 C pz - 5 -1.567822 1 C s 62 -1.567822 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.642566D+00 Symmetry=eg - MO Center= -5.3D-15, 3.2D-14, 7.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.611824 1 C d 1 85 1.611824 2 C d 1 - 46 -1.288490 1 C f 1 103 1.288490 2 C f 1 - 26 1.141410 1 C d -1 83 1.141410 2 C d -1 - 44 -0.912442 1 C f -1 101 0.912442 2 C f -1 - 125 -0.899367 3 Br s 350 -0.899367 6 Br s - - Vector 509 Occ=0.000000D+00 E= 7.642566D+00 Symmetry=eg - MO Center= 5.1D-15, 2.5D-15, 6.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.611824 1 C d -1 83 1.611824 2 C d -1 - 44 -1.288490 1 C f -1 101 1.288490 2 C f -1 - 28 -1.141410 1 C d 1 85 -1.141410 2 C d 1 - 46 0.912442 1 C f 1 103 -0.912442 2 C f 1 - 275 0.855707 5 Br s 425 0.855707 7 Br s - - Vector 510 Occ=0.000000D+00 E= 8.239549D+00 Symmetry=a1g - MO Center= -8.5D-14, -4.6D-14, 8.8D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.151817 1 C s 64 5.151817 2 C s - 122 -3.552915 3 Br s 197 -3.552915 4 Br s - 272 -3.552915 5 Br s 347 -3.552915 6 Br s - 422 -3.552915 7 Br s 497 -3.552915 8 Br s - 123 3.433162 3 Br s 198 3.433162 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.296231D+00 Symmetry=a2u - MO Center= 1.4D-14, -3.9D-14, 3.5D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.812928 1 C pz 73 10.812928 2 C pz - 6 -9.151066 1 C s 63 9.151066 2 C s - 7 -4.851992 1 C s 64 4.851992 2 C s - 5 3.572640 1 C s 62 -3.572640 2 C s - 32 -3.328625 1 C d 0 89 3.328625 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.450404D+00 Symmetry=eg - MO Center= 1.1D-13, -1.7D-14, 3.8D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.541579 1 C px 71 -7.541579 2 C px - 123 -5.764196 3 Br s 348 -5.764196 6 Br s - 198 5.448110 4 Br s 498 5.448110 8 Br s - 124 5.082125 3 Br s 349 5.082125 6 Br s - 122 4.857267 3 Br s 347 4.857267 6 Br s - - Vector 513 Occ=0.000000D+00 E= 8.450404D+00 Symmetry=eg - MO Center= -1.2D-14, 1.6D-13, -4.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.541579 1 C py 72 -7.541579 2 C py - 273 -6.473428 5 Br s 423 -6.473428 7 Br s - 274 5.707434 5 Br s 424 5.707434 7 Br s - 272 5.454910 5 Br s 422 5.454910 7 Br s - 292 5.079003 5 Br py 442 -5.079003 7 Br py - - Vector 514 Occ=0.000000D+00 E= 8.534804D+00 Symmetry=a2u - MO Center= -1.1D-14, -6.9D-14, 8.7D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.900322 1 C s 63 -18.900322 2 C s - 7 9.043147 1 C s 64 -9.043147 2 C s - 5 -8.468743 1 C s 62 8.468743 2 C s - 13 -5.399321 1 C pz 70 -5.399321 2 C pz - 27 3.241557 1 C d 0 84 -3.241557 2 C d 0 - - Vector 515 Occ=0.000000D+00 E= 8.606251D+00 Symmetry=eu - MO Center= -6.0D-13, -3.7D-13, 5.2D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.006105 1 C px 71 8.006105 2 C px - 198 6.660212 4 Br s 498 -6.660212 8 Br s - 216 6.136431 4 Br px 516 6.136431 8 Br px - 199 -5.996192 4 Br s 499 5.996192 8 Br s - 197 -5.321014 4 Br s 497 5.321014 8 Br s - - Vector 516 Occ=0.000000D+00 E= 8.606251D+00 Symmetry=eu - MO Center= -1.3D-13, 2.1D-14, 2.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.006105 1 C py 72 8.006105 2 C py - 123 6.812899 3 Br s 348 -6.812899 6 Br s - 124 -6.133657 3 Br s 349 6.133657 6 Br s - 122 -5.443000 3 Br s 347 5.443000 6 Br s - 125 -5.262658 3 Br s 350 5.262658 6 Br s - - Vector 517 Occ=0.000000D+00 E= 8.954064D+00 Symmetry=a2u - MO Center= 1.8D-15, -9.7D-15, 4.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.219395 1 C s 63 -6.219395 2 C s - 5 -5.233493 1 C s 62 5.233493 2 C s - 4 3.217735 1 C s 61 -3.217735 2 C s - 16 2.065254 1 C pz 73 2.065254 2 C pz - 216 1.859619 4 Br px 292 -1.859619 5 Br py - - Vector 518 Occ=0.000000D+00 E= 9.198237D+00 Symmetry=a1g - MO Center= 5.9D-13, 4.1D-13, -6.3D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.695905 1 C s 63 -8.695905 2 C s - 5 7.990172 1 C s 62 7.990172 2 C s - 7 -5.014946 1 C s 64 -5.014946 2 C s - 4 -4.023187 1 C s 61 -4.023187 2 C s - 216 -2.458225 4 Br px 292 2.458225 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359271D+01 Symmetry=eg - MO Center= -1.5D-15, 3.6D-15, -6.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 -2.126180 5 Br px 432 2.126180 7 Br px - 208 2.050428 4 Br py 508 -2.050428 8 Br py - 285 1.944405 5 Br px 435 -1.944405 7 Br px - 211 -1.875133 4 Br py 511 1.875133 8 Br py - 134 1.343004 3 Br pz 359 -1.343004 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359271D+01 Symmetry=eg - MO Center= 2.8D-14, 1.9D-14, -7.4D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 1.724625 3 Br px 357 -1.724625 6 Br px - 133 1.700270 3 Br py 358 -1.700270 6 Br py - 135 -1.577165 3 Br px 360 1.577165 6 Br px - 136 -1.554881 3 Br py 361 1.554881 6 Br py - 284 -1.187037 5 Br pz 434 1.187037 7 Br pz - - Vector 521 Occ=0.000000D+00 E= 1.360619D+01 Symmetry=a1g - MO Center= 6.5D-13, -1.1D-13, -1.7D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.838362 3 Br pz 209 1.838362 4 Br pz - 284 1.838362 5 Br pz 359 -1.838362 6 Br pz - 434 -1.838362 7 Br pz 509 -1.838362 8 Br pz - 137 -1.693980 3 Br pz 212 -1.693980 4 Br pz - 287 -1.693980 5 Br pz 362 1.693980 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365580D+01 Symmetry=eu - MO Center= -2.2D-13, 1.4D-13, -1.1D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.950819 3 Br pz 359 1.950819 6 Br pz - 137 -1.804895 3 Br pz 362 -1.804895 6 Br pz - 282 -1.678305 5 Br px 432 -1.678305 7 Br px - 285 1.549392 5 Br px 435 1.549392 7 Br px - 208 1.445706 4 Br py 508 1.445706 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365580D+01 Symmetry=eu - MO Center= -1.2D-13, -1.8D-13, 2.6D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.878036 5 Br pz 434 1.878036 7 Br pz - 287 -1.737557 5 Br pz 437 -1.737557 7 Br pz - 209 -1.500881 4 Br pz 509 -1.500881 8 Br pz - 212 1.388613 4 Br pz 512 1.388613 8 Br pz - 132 -1.347808 3 Br px 357 -1.347808 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366500D+01 Symmetry=a1u - MO Center= 2.0D-14, 1.8D-14, 1.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939943 4 Br py 282 1.939943 5 Br px - 432 1.939943 7 Br px 508 1.939943 8 Br py - 211 -1.798542 4 Br py 285 -1.798542 5 Br px - 435 -1.798542 7 Br px 511 -1.798542 8 Br py - 132 -1.420137 3 Br px 133 -1.420137 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368234D+01 Symmetry=eu - MO Center= -2.7D-13, 1.9D-13, 4.8D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.995850 5 Br px 432 1.995850 7 Br px - 285 -1.865665 5 Br px 435 -1.865665 7 Br px - 134 1.654842 3 Br pz 359 1.654842 6 Br pz - 137 -1.543987 3 Br pz 208 -1.540051 4 Br py - 362 -1.543987 6 Br pz 508 -1.540051 8 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368234D+01 Symmetry=eu - MO Center= -1.6D-14, -3.0D-14, -3.9D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.624614 3 Br py 358 1.624614 6 Br py - 284 1.593103 5 Br pz 434 1.593103 7 Br pz - 136 -1.518695 3 Br py 208 1.520601 4 Br py - 361 -1.518695 6 Br py 508 1.520601 8 Br py - 132 1.479999 3 Br px 287 -1.486383 5 Br pz - - Vector 527 Occ=0.000000D+00 E= 1.374269D+01 Symmetry=a2u - MO Center= 5.6D-12, -2.4D-11, 1.7D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.504516 1 C s 64 -3.504516 2 C s - 134 1.799600 3 Br pz 209 1.799600 4 Br pz - 284 1.799600 5 Br pz 359 1.799600 6 Br pz - 434 1.799600 7 Br pz 509 1.799600 8 Br pz - 137 -1.689704 3 Br pz 212 -1.689704 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374463D+01 Symmetry=a2g - MO Center= 2.6D-14, 3.0D-14, -3.3D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.960005 4 Br py 282 1.960005 5 Br px - 432 -1.960005 7 Br px 508 -1.960005 8 Br py - 211 -1.844507 4 Br py 285 -1.844507 5 Br px - 435 1.844507 7 Br px 511 1.844507 8 Br py - 132 -1.434824 3 Br px 133 -1.434824 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374622D+01 Symmetry=eg - MO Center= -1.5D-11, 1.4D-11, 6.7D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 2.238909 3 Br pz 359 -2.238909 6 Br pz - 137 -2.102374 3 Br pz 362 2.102374 6 Br pz - 140 1.241704 3 Br pz 365 -1.241704 6 Br pz - 209 -1.169264 4 Br pz 509 1.169264 8 Br pz - 131 -1.133432 3 Br pz 356 1.133432 6 Br pz - - Vector 530 Occ=0.000000D+00 E= 1.374622D+01 Symmetry=eg - MO Center= 9.2D-12, 9.7D-12, 6.3D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 -1.967710 5 Br pz 434 1.967710 7 Br pz - 209 1.910195 4 Br pz 509 -1.910195 8 Br pz - 287 1.847713 5 Br pz 437 -1.847713 7 Br pz - 212 -1.793705 4 Br pz 512 1.793705 8 Br pz - 290 -1.091297 5 Br pz 440 1.091297 7 Br pz - - Vector 531 Occ=0.000000D+00 E= 1.413348D+01 Symmetry=a2u - MO Center= 5.0D-16, -1.7D-15, 8.3D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.959660 1 C s 64 1.959660 2 C s - 6 1.915184 1 C s 63 -1.915184 2 C s - 210 -1.876928 4 Br px 286 1.876928 5 Br py - 436 1.876928 7 Br py 510 -1.876928 8 Br px - 207 1.836883 4 Br px 283 -1.836883 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413508D+01 Symmetry=a1g - MO Center= 4.7D-15, -1.0D-14, -2.9D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.617639 1 C s 64 2.617639 2 C s - 6 -2.328567 1 C s 63 -2.328567 2 C s - 210 1.978581 4 Br px 286 -1.978581 5 Br py - 436 1.978581 7 Br py 510 -1.978581 8 Br px - 207 -1.912829 4 Br px 283 1.912829 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420273D+01 Symmetry=eu - MO Center= 1.9D-12, -1.2D-13, 1.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.780764 5 Br s 425 -2.780764 7 Br s - 286 2.645072 5 Br py 436 2.645072 7 Br py - 283 -2.536631 5 Br py 433 -2.536631 7 Br py - 200 -2.222279 4 Br s 500 2.222279 8 Br s - 210 2.088622 4 Br px 510 2.088622 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.420273D+01 Symmetry=eu - MO Center= -8.4D-15, 5.2D-15, 2.4D-15, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.888508 3 Br s 350 -2.888508 6 Br s - 135 2.060391 3 Br px 360 2.060391 6 Br px - 136 -1.994066 3 Br py 361 -1.994066 6 Br py - 132 -1.977610 3 Br px 357 -1.977610 6 Br px - 200 -1.927917 4 Br s 500 1.927917 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.423328D+01 Symmetry=eg - MO Center= -5.7D-13, 9.4D-13, -1.7D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 286 -2.520490 5 Br py 436 2.520490 7 Br py - 275 -2.489960 5 Br s 425 -2.489960 7 Br s - 210 -2.419418 4 Br px 283 2.415247 5 Br py - 433 -2.415247 7 Br py 510 2.419418 8 Br px - 200 2.387382 4 Br s 500 2.387382 8 Br s - - Vector 536 Occ=0.000000D+00 E= 1.423328D+01 Symmetry=eg - MO Center= -1.3D-12, -7.8D-13, 3.6D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.815934 3 Br s 350 2.815934 6 Br s - 135 2.070334 3 Br px 136 -2.077011 3 Br py - 360 -2.070334 6 Br px 361 2.077011 6 Br py - 132 -1.983899 3 Br px 133 1.990293 3 Br py - 357 1.983899 6 Br px 358 -1.990293 6 Br py - - Vector 537 Occ=0.000000D+00 E= 2.806157D+01 Symmetry=a1g - MO Center= 1.2D-14, 4.0D-15, 1.6D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.552225 1 C s 63 4.552225 2 C s - 5 -3.997244 1 C s 62 -3.997244 2 C s - 4 3.756847 1 C s 61 3.756847 2 C s - 3 -3.641505 1 C s 60 -3.641505 2 C s - 2 1.471531 1 C s 59 1.471531 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.816023D+01 Symmetry=a2u - MO Center= 6.8D-15, -2.8D-16, -3.0D-14, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.124309 1 C s 63 -7.124309 2 C s - 5 -4.411427 1 C s 62 4.411427 2 C s - 4 3.791958 1 C s 61 -3.791958 2 C s - 3 -3.700441 1 C s 60 3.700441 2 C s - 7 3.663158 1 C s 64 -3.663158 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.922872D+01 Symmetry=a1g - MO Center= 9.0D-15, -4.2D-15, 6.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.011626 3 Br s 196 -5.011626 4 Br s - 271 -5.011626 5 Br s 346 -5.011626 6 Br s - 421 -5.011626 7 Br s 496 -5.011626 8 Br s - 120 4.943712 3 Br s 195 4.943712 4 Br s - 270 4.943712 5 Br s 345 4.943712 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.934018D+01 Symmetry=a2u - MO Center= -2.1D-12, -2.6D-11, -8.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.150223 3 Br s 196 -5.150223 4 Br s - 271 -5.150223 5 Br s 346 5.150223 6 Br s - 421 5.150223 7 Br s 496 5.150223 8 Br s - 120 5.051241 3 Br s 195 5.051241 4 Br s - 270 5.051241 5 Br s 345 -5.051241 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939803D+01 Symmetry=eg - MO Center= 6.9D-12, 2.4D-11, -2.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.325448 5 Br s 421 -7.325448 7 Br s - 270 7.168705 5 Br s 420 7.168705 7 Br s - 272 4.527555 5 Br s 422 4.527555 7 Br s - 196 3.740017 4 Br s 496 3.740017 8 Br s - 195 -3.659992 4 Br s 495 -3.659992 8 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939803D+01 Symmetry=eg - MO Center= -9.5D-12, -4.2D-11, -6.9D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -6.388649 3 Br s 346 -6.388649 6 Br s - 196 6.299399 4 Br s 496 6.299399 8 Br s - 120 6.251951 3 Br s 345 6.251951 6 Br s - 195 -6.164610 4 Br s 495 -6.164610 8 Br s - 122 3.948558 3 Br s 347 3.948558 6 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951432D+01 Symmetry=eu - MO Center= 8.3D-12, 6.4D-13, 4.2D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.000574 5 Br s 421 7.000574 7 Br s - 270 6.810063 5 Br s 420 -6.810063 7 Br s - 196 5.594697 4 Br s 496 -5.594697 8 Br s - 195 -5.442445 4 Br s 495 5.442445 8 Br s - 272 4.387971 5 Br s 422 -4.387971 7 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951432D+01 Symmetry=eu - MO Center= -3.5D-12, 4.3D-11, 6.5D-11, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.271883 3 Br s 346 7.271883 6 Br s - 120 7.073989 3 Br s 345 -7.073989 6 Br s - 196 4.853467 4 Br s 496 -4.853467 8 Br s - 195 -4.721387 4 Br s 495 4.721387 8 Br s - 122 4.558028 3 Br s 347 -4.558028 6 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486628D+01 Symmetry=a1g - MO Center= 1.6D-14, 1.2D-14, -3.3D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836210 3 Br s 194 5.836210 4 Br s - 269 5.836210 5 Br s 344 5.836210 6 Br s - 419 5.836210 7 Br s 494 5.836210 8 Br s - 120 -5.424471 3 Br s 195 -5.424471 4 Br s - 270 -5.424471 5 Br s 345 -5.424471 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.501206D+01 Symmetry=a2u - MO Center= 2.7D-11, -8.4D-11, -7.8D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854967 3 Br s 194 5.854967 4 Br s - 269 5.854967 5 Br s 344 -5.854967 6 Br s - 419 -5.854967 7 Br s 494 -5.854967 8 Br s - 120 -5.462260 3 Br s 195 -5.462260 4 Br s - 270 -5.462260 5 Br s 345 5.462260 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506564D+01 Symmetry=eg - MO Center= -4.0D-11, 7.7D-11, -1.0D-14, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.898673 3 Br s 344 7.898673 6 Br s - 120 -7.378106 3 Br s 345 -7.378106 6 Br s - 269 -6.126878 5 Br s 419 -6.126878 7 Br s - 270 5.723083 5 Br s 420 5.723083 7 Br s - 121 4.825686 3 Br s 346 4.825686 6 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506564D+01 Symmetry=eg - MO Center= -4.3D-11, -2.3D-11, -8.0D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 8.097655 4 Br s 494 8.097655 8 Br s - 195 -7.563975 4 Br s 495 -7.563975 8 Br s - 269 -5.583247 5 Br s 419 -5.583247 7 Br s - 270 5.215280 5 Br s 420 5.215280 7 Br s - 196 4.947254 4 Br s 496 4.947254 8 Br s - - Vector 549 Occ=0.000000D+00 E= 9.517186D+01 Symmetry=eu - MO Center= 2.0D-11, -1.6D-11, 3.5D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.852767 5 Br s 419 -7.852767 7 Br s - 270 -7.354730 5 Br s 420 7.354730 7 Br s - 194 -6.275725 4 Br s 494 6.275725 8 Br s - 195 5.877707 4 Br s 495 -5.877707 8 Br s - 271 4.839752 5 Br s 421 -4.839752 7 Br s - - Vector 550 Occ=0.000000D+00 E= 9.517186D+01 Symmetry=eu - MO Center= 3.6D-11, 4.5D-11, 4.4D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 8.157089 3 Br s 344 -8.157089 6 Br s - 120 -7.639751 3 Br s 345 7.639751 6 Br s - 194 -5.444303 4 Br s 494 5.444303 8 Br s - 195 5.099016 4 Br s 495 -5.099016 8 Br s - 121 5.027309 3 Br s 346 -5.027309 6 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472317D+02 Symmetry=a1g - MO Center= 9.3D-16, 2.1D-15, -2.7D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168290 1 C s 59 6.168290 2 C s - 1 -5.446302 1 C s 58 -5.446302 2 C s - 6 2.054363 1 C s 63 2.054363 2 C s - 5 -1.758018 1 C s 62 -1.758018 2 C s - 3 -1.737225 1 C s 60 -1.737225 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472695D+02 Symmetry=a2u - MO Center= 3.5D-16, -4.7D-16, 2.7D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169429 1 C s 59 -6.169429 2 C s - 1 -5.446787 1 C s 58 5.446787 2 C s - 6 3.144528 1 C s 63 -3.144528 2 C s - 5 -1.913539 1 C s 62 1.913539 2 C s - 3 -1.735504 1 C s 60 1.735504 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217821D+02 Symmetry=a1g - MO Center= -5.2D-11, 1.7D-12, -8.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472291 3 Br s 194 -4.472291 4 Br s - 269 -4.472291 5 Br s 344 -4.472291 6 Br s - 419 -4.472291 7 Br s 494 -4.472291 8 Br s - 118 4.314823 3 Br s 193 4.314823 4 Br s - 268 4.314823 5 Br s 343 4.314823 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219214D+02 Symmetry=a2u - MO Center= 1.6D-14, 1.1D-14, 8.8D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486830 3 Br s 194 -4.486830 4 Br s - 269 -4.486830 5 Br s 344 4.486830 6 Br s - 419 4.486830 7 Br s 494 4.486830 8 Br s - 118 4.321381 3 Br s 193 4.321381 4 Br s - 268 4.321381 5 Br s 343 -4.321381 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219700D+02 Symmetry=eg - MO Center= 1.4D-14, 1.1D-14, -4.8D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -5.983155 5 Br s 419 -5.983155 7 Br s - 268 5.759193 5 Br s 418 5.759193 7 Br s - 119 4.839609 3 Br s 344 4.839609 6 Br s - 118 -4.658452 3 Br s 343 -4.658452 6 Br s - 270 4.237455 5 Br s 420 4.237455 7 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219700D+02 Symmetry=eg - MO Center= 4.1D-15, 1.0D-14, -6.6D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 -6.248526 4 Br s 494 -6.248526 8 Br s - 193 6.014630 4 Br s 493 6.014630 8 Br s - 195 4.425399 4 Br s 495 4.425399 8 Br s - 119 4.114603 3 Br s 344 4.114603 6 Br s - 118 -3.960585 3 Br s 343 -3.960585 6 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220699D+02 Symmetry=eu - MO Center= 1.6D-11, 2.3D-11, 2.3D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.018009 5 Br s 419 6.018009 7 Br s - 268 5.785638 5 Br s 418 -5.785638 7 Br s - 194 4.809459 4 Br s 494 -4.809459 8 Br s - 193 -4.623753 4 Br s 493 4.623753 8 Br s - 270 4.273616 5 Br s 420 -4.273616 7 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220699D+02 Symmetry=eu - MO Center= 3.6D-11, -2.5D-11, -4.1D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.251242 3 Br s 344 6.251242 6 Br s - 118 6.009864 3 Br s 343 -6.009864 6 Br s - 120 4.439243 3 Br s 345 -4.439243 6 Br s - 194 4.172256 4 Br s 494 -4.172256 8 Br s - 193 -4.011154 4 Br s 493 4.011154 8 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819223D+03 Symmetry=a1g - MO Center= 5.4D-11, 3.8D-11, -1.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775792 3 Br s 191 3.775792 4 Br s - 266 3.775792 5 Br s 341 3.775792 6 Br s - 416 3.775792 7 Br s 491 3.775792 8 Br s - 117 -2.899799 3 Br s 192 -2.899799 4 Br s - 267 -2.899799 5 Br s 342 -2.899799 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819482D+03 Symmetry=a2u - MO Center= -3.3D-11, -3.4D-11, 1.2D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776434 3 Br s 191 3.776434 4 Br s - 266 3.776434 5 Br s 341 -3.776434 6 Br s - 416 -3.776434 7 Br s 491 -3.776434 8 Br s - 117 -2.901361 3 Br s 192 -2.901361 4 Br s - 267 -2.901361 5 Br s 342 2.901361 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= 2.5D-12, -2.0D-12, 4.9D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.321636 3 Br s 341 5.321636 6 Br s - 117 -4.089018 3 Br s 342 -4.089018 6 Br s - 118 3.871439 3 Br s 343 3.871439 6 Br s - 119 -3.531210 3 Br s 344 -3.531210 6 Br s - 115 -3.190380 3 Br s 340 -3.190380 6 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= 3.1D-11, 3.6D-11, -1.5D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 4.835815 5 Br s 416 4.835815 7 Br s - 191 -4.381529 4 Br s 491 -4.381529 8 Br s - 267 -3.715724 5 Br s 417 -3.715724 7 Br s - 268 3.518009 5 Br s 418 3.518009 7 Br s - 192 3.366662 4 Br s 492 3.366662 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819754D+03 Symmetry=eu - MO Center= -5.0D-11, 4.8D-12, 2.7D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.006722 4 Br s 491 -5.006722 8 Br s - 116 -4.115609 3 Br s 341 4.115609 6 Br s - 192 -3.848050 4 Br s 492 3.848050 8 Br s - 193 3.645854 4 Br s 493 -3.645854 8 Br s - 194 -3.329556 4 Br s 494 3.329556 8 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819754D+03 Symmetry=eu - MO Center= -4.1D-12, -4.3D-11, 2.6D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.266780 5 Br s 416 -5.266780 7 Br s - 267 -4.047925 5 Br s 417 4.047925 7 Br s - 268 3.835226 5 Br s 418 -3.835226 7 Br s - 269 -3.502499 5 Br s 419 3.502499 7 Br s - 116 -3.405117 3 Br s 341 3.405117 6 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 0.0D+00, 1.7D-16, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512561 5 Br s 255 0.512561 7 Br s + 111 0.483582 4 Br s 303 -0.483582 8 Br s + 63 0.028979 3 Br s 207 -0.028979 6 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 2.2D-16, 4.2D-17, -1.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312658 4 Br s 303 0.312658 8 Br s + 159 -0.262465 5 Br s 255 0.262465 7 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a1g + MO Center= -5.6D-17, -1.4D-16, -5.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a2u + MO Center= 5.6D-17, 4.2D-17, 8.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 3.3D-16, -1.9D-16, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -0.506333 4 Br s 303 -0.506333 8 Br s + 63 0.490708 3 Br s 207 0.490708 6 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 5.6D-17, 3.5D-16, -5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.575642 5 Br s 255 0.575642 7 Br s + 63 -0.301353 3 Br s 207 -0.301353 6 Br s + 111 -0.274289 4 Br s 303 -0.274289 8 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280935D+01 Symmetry=eu + MO Center= -1.7D-16, -1.7D-16, 3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534466 5 Br s 256 0.534466 7 Br s + 112 0.504236 4 Br s 304 -0.504236 8 Br s + 159 0.167608 5 Br s 255 -0.167608 7 Br s + 111 -0.158127 4 Br s 303 0.158127 8 Br s + 64 0.030231 3 Br s 208 -0.030231 6 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280935D+01 Symmetry=eu + MO Center= 2.8D-16, -2.2D-16, 5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599695 3 Br s 208 -0.599695 6 Br s + 112 -0.326028 4 Br s 304 0.326028 8 Br s + 160 -0.273667 5 Br s 256 0.273667 7 Br s + 63 -0.188063 3 Br s 207 0.188063 6 Br s + 111 0.102242 4 Br s 303 -0.102242 8 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280935D+01 Symmetry=a1g + MO Center= -1.7D-16, -8.3D-17, 2.8D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280935D+01 Symmetry=a2u + MO Center= -3.3D-16, 1.4D-17, 6.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eg + MO Center= -5.8D-16, 4.0D-16, 8.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.539047 3 Br s 208 0.539047 6 Br s + 160 -0.498586 5 Br s 256 -0.498586 7 Br s + 63 -0.169051 3 Br s 207 -0.169051 6 Br s + 159 0.156362 5 Br s 255 0.156362 7 Br s + 112 -0.040461 4 Br s 304 -0.040461 8 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eg + MO Center= -1.0D-15, -8.3D-17, -6.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.599077 4 Br s 304 0.599077 8 Br s + 160 -0.334579 5 Br s 256 -0.334579 7 Br s + 64 -0.264498 3 Br s 208 -0.264498 6 Br s + 111 -0.187877 4 Br s 303 -0.187877 8 Br s + 159 0.104928 5 Br s 255 0.104928 7 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658270D+01 Symmetry=a1g + MO Center= 1.7D-16, -1.7D-16, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364958 4 Br px 166 -0.364958 5 Br py + 262 0.364958 7 Br py 309 -0.364958 8 Br px + 69 -0.267168 3 Br px 70 0.267168 3 Br py + 213 0.267168 6 Br px 214 -0.267168 6 Br py + 71 0.147381 3 Br pz 119 0.147381 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658269D+01 Symmetry=eu + MO Center= -8.3D-17, -5.6D-17, 1.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377495 3 Br px 70 -0.377568 3 Br py + 213 0.377495 6 Br px 214 -0.377568 6 Br py + 117 0.280138 4 Br px 309 0.280138 8 Br px + 166 -0.235122 5 Br py 262 -0.235122 7 Br py + 71 -0.207540 3 Br pz 215 -0.207540 6 Br pz + + Vector 15 Occ=2.000000D+00 E=-5.658269D+01 Symmetry=eu + MO Center= 2.8D-16, 2.2D-16, -1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459737 5 Br py 262 0.459737 7 Br py + 117 0.433778 4 Br px 309 0.433778 8 Br px + 167 -0.184963 5 Br pz 263 -0.184963 7 Br pz + 119 0.174507 4 Br pz 311 0.174507 8 Br pz + 165 0.122703 5 Br px 261 0.122703 7 Br px + + Vector 16 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=a2u + MO Center= 1.1D-16, 5.6D-17, -6.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365494 4 Br px 166 -0.365494 5 Br py + 262 -0.365494 7 Br py 309 0.365494 8 Br px + 69 -0.267560 3 Br px 70 0.267560 3 Br py + 213 -0.267560 6 Br px 214 0.267560 6 Br py + 71 0.145975 3 Br pz 119 0.145975 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eg + MO Center= 8.7D-17, 0.0D+00, -5.6D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.367923 3 Br px 70 -0.367674 3 Br py + 213 -0.367923 6 Br px 214 0.367674 6 Br py + 166 -0.356031 5 Br py 262 0.356031 7 Br py + 71 -0.200828 3 Br pz 215 0.200828 6 Br pz + 117 0.146065 4 Br px 309 -0.146065 8 Br px + + Vector 18 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eg + MO Center= 1.6D-14, 1.0D-14, -6.3D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.495764 4 Br px 309 -0.495764 8 Br px + 166 0.374645 5 Br py 262 -0.374645 7 Br py + 119 0.198145 4 Br pz 311 -0.198145 8 Br pz + 167 -0.149700 5 Br pz 263 0.149700 7 Br pz + 118 0.132620 4 Br py 310 -0.132620 8 Br py + + Vector 19 Occ=2.000000D+00 E=-5.657866D+01 Symmetry=a1g + MO Center= -5.6D-17, 1.7D-16, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377850 3 Br pz 119 0.377850 4 Br pz + 167 0.377850 5 Br pz 215 -0.377850 6 Br pz + 263 -0.377850 7 Br pz 311 -0.377850 8 Br pz + 117 -0.142383 4 Br px 166 0.142383 5 Br py + 262 -0.142383 7 Br py 309 0.142383 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eu + MO Center= -6.2D-09, -9.7D-10, 5.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.531720 3 Br pz 215 0.531720 6 Br pz + 119 -0.289051 4 Br pz 311 -0.289051 8 Br pz + 167 -0.242669 5 Br pz 263 -0.242669 7 Br pz + 69 0.148077 3 Br px 213 0.148077 6 Br px + 70 -0.144391 3 Br py 214 -0.144391 6 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eu + MO Center= 4.5D-15, -2.7D-15, 7.3D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473872 5 Br pz 263 -0.473872 7 Br pz + 119 0.447094 4 Br pz 311 0.447094 8 Br pz + 166 -0.171913 5 Br py 262 -0.171913 7 Br py + 117 -0.160684 4 Br px 309 -0.160684 8 Br px + 118 -0.072183 4 Br py 310 -0.072183 8 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eg + MO Center= 6.2D-09, 1.0D-09, -5.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.534525 5 Br pz 263 -0.534525 7 Br pz + 71 -0.288549 3 Br pz 215 0.288549 6 Br pz + 119 -0.245976 4 Br pz 311 0.245976 8 Br pz + 166 0.199298 5 Br py 262 -0.199298 7 Br py + 117 0.092536 4 Br px 309 -0.092536 8 Br px + + Vector 23 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eg + MO Center= 7.1D-12, -4.2D-11, -6.0D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 -0.475202 4 Br pz 311 0.475202 8 Br pz + 71 0.450622 3 Br pz 215 -0.450622 6 Br pz + 117 0.176800 4 Br px 309 -0.176800 8 Br px + 70 -0.124355 3 Br py 214 0.124355 6 Br py + 69 0.121687 3 Br px 213 -0.121687 6 Br px + + Vector 24 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=a2u + MO Center= 1.1D-15, 8.3D-16, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378413 3 Br pz 119 0.378413 4 Br pz + 167 0.378413 5 Br pz 215 0.378413 6 Br pz + 263 0.378413 7 Br pz 311 0.378413 8 Br pz + 117 -0.141006 4 Br px 166 0.141006 5 Br py + 262 0.141006 7 Br py 309 -0.141006 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -4.8D-11, -7.3D-11, 4.9D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.392425 3 Br px 70 0.391711 3 Br py + 165 0.390979 5 Br px 213 -0.392425 6 Br px + 214 -0.391711 6 Br py 261 -0.390979 7 Br px + 118 0.145450 4 Br py 310 -0.145450 8 Br py + 166 -0.103316 5 Br py 262 0.103316 7 Br py + + Vector 26 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -1.2D-12, 7.6D-13, -2.4D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.534604 4 Br py 310 -0.534604 8 Br py + 165 -0.392546 5 Br px 261 0.392546 7 Br px + 117 -0.143780 4 Br px 309 0.143780 8 Br px + 166 0.106620 5 Br py 262 -0.106620 7 Br py + 70 0.105175 3 Br py 214 -0.105175 6 Br py + + Vector 27 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eu + MO Center= -6.6D-15, 4.3D-15, -1.5D-15, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404054 3 Br px 70 0.402787 3 Br py + 213 0.404054 6 Br px 214 0.402787 6 Br py + 118 0.295704 4 Br py 310 0.295704 8 Br py + 165 0.247402 5 Br px 261 0.247402 7 Br px + 117 -0.094723 4 Br px 309 -0.094723 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eu + MO Center= -1.3D-14, -2.0D-14, -7.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493230 5 Br px 261 -0.493230 7 Br px + 118 0.465878 4 Br py 310 0.465878 8 Br py + 166 0.123753 5 Br py 262 0.123753 7 Br py + 117 -0.114817 4 Br px 309 -0.114817 8 Br px + 71 0.048622 3 Br pz 215 0.048622 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=a2g + MO Center= 3.6D-11, 3.9D-11, 5.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=a1u + MO Center= -2.9D-15, 5.4D-15, -7.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049151D+01 Symmetry=a1g + MO Center= -4.4D-17, 3.0D-17, 6.2D-11, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430408 1 C s 33 0.430408 2 C s + 1 0.331290 1 C s 32 0.331290 2 C s + 3 0.025018 1 C s 34 0.025018 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049131D+01 Symmetry=a2u + MO Center= -4.2D-21, -1.8D-20, -6.2D-11, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430356 1 C s 33 -0.430356 2 C s + 1 0.331329 1 C s 32 -0.331329 2 C s + 5 0.031184 1 C s 36 -0.031184 2 C s + 4 -0.026296 1 C s 35 0.026296 2 C s + 3 0.025444 1 C s 34 -0.025444 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835682D+00 Symmetry=eu + MO Center= -2.8D-17, 3.7D-16, -3.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341010 3 Br s 209 -0.341010 6 Br s + 66 0.291569 3 Br s 210 -0.291569 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185385 4 Br s 305 0.185385 8 Br s + 114 -0.158508 4 Br s 306 0.158508 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835682D+00 Symmetry=eu + MO Center= 1.1D-16, -5.6D-17, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303915 5 Br s 257 0.303915 7 Br s + 113 0.286733 4 Br s 305 -0.286733 8 Br s + 162 -0.259852 5 Br s 258 0.259852 7 Br s + 160 0.258246 5 Br s 256 -0.258246 7 Br s + 114 0.245161 4 Br s 306 -0.245161 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835678D+00 Symmetry=a1g + MO Center= 2.8D-17, -2.2D-16, 6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206438 3 Br s 114 0.206438 4 Br s + 162 0.206438 5 Br s 210 0.206438 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835676D+00 Symmetry=eg + MO Center= 0.0D+00, 1.2D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.313070 4 Br s 305 0.313070 8 Br s + 65 -0.274270 3 Br s 209 -0.274270 6 Br s + 114 0.268109 4 Br s 306 0.268109 8 Br s + 112 -0.266161 4 Br s 304 -0.266161 8 Br s + 66 -0.234881 3 Br s 210 -0.234881 6 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835676D+00 Symmetry=eg + MO Center= 1.5D-16, 2.2D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.339101 5 Br s 257 0.339101 7 Br s + 162 0.290402 5 Br s 258 0.290402 7 Br s + 160 -0.288291 5 Br s 256 -0.288291 7 Br s + 65 -0.203152 3 Br s 209 -0.203152 6 Br s + 66 -0.173977 3 Br s 210 -0.173977 6 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835676D+00 Symmetry=a2u + MO Center= -1.1D-16, 3.3D-16, -1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241366 3 Br s 113 0.241366 4 Br s + 161 0.241366 5 Br s 209 -0.241366 6 Br s + 257 -0.241366 7 Br s 305 -0.241366 8 Br s + 66 0.206631 3 Br s 114 0.206631 4 Br s + 162 0.206631 5 Br s 210 -0.206631 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646571D+00 Symmetry=eu + MO Center= 2.2D-16, 1.1D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489912 5 Br py 265 0.489912 7 Br py + 120 0.462217 4 Br px 312 0.462217 8 Br px + 170 -0.195992 5 Br pz 266 -0.195992 7 Br pz + 166 -0.192393 5 Br py 262 -0.192393 7 Br py + 122 0.184912 4 Br pz 314 0.184912 8 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646571D+00 Symmetry=eu + MO Center= -2.5D-16, 5.6D-17, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402418 3 Br px 73 -0.402418 3 Br py + 216 0.402418 6 Br px 217 -0.402418 6 Br py + 120 0.298842 4 Br px 312 0.298842 8 Br px + 169 -0.250873 5 Br py 265 -0.250873 7 Br py + 74 -0.219915 3 Br pz 218 -0.219915 6 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646570D+00 Symmetry=eg + MO Center= 0.0D+00, 2.3D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.549435 4 Br px 312 -0.549435 8 Br px + 169 0.303331 5 Br py 265 -0.303331 7 Br py + 122 0.219798 4 Br pz 314 -0.219798 8 Br pz + 117 -0.215767 4 Br px 309 0.215767 8 Br px + 72 0.180162 3 Br px 73 -0.180159 3 Br py + + Vector 42 Occ=2.000000D+00 E=-6.646570D+00 Symmetry=eg + MO Center= -1.2D-16, -5.0D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.459305 5 Br py 265 -0.459305 7 Br py + 72 -0.360421 3 Br px 73 0.360422 3 Br py + 216 0.360421 6 Br px 217 -0.360422 6 Br py + 74 0.196960 3 Br pz 218 -0.196960 6 Br pz + 170 -0.183742 5 Br pz 266 0.183742 7 Br pz + + Vector 43 Occ=2.000000D+00 E=-6.646569D+00 Symmetry=a1g + MO Center= 2.8D-17, -2.2D-16, 5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389184 4 Br px 169 -0.389184 5 Br py + 265 0.389184 7 Br py 312 -0.389184 8 Br px + 72 -0.284902 3 Br px 73 0.284902 3 Br py + 216 0.284902 6 Br px 217 -0.284902 6 Br py + 74 0.155709 3 Br pz 122 0.155709 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646569D+00 Symmetry=a2u + MO Center= 3.3D-16, -1.7D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389208 4 Br px 169 -0.389208 5 Br py + 265 -0.389208 7 Br py 312 0.389208 8 Br px + 72 -0.284920 3 Br px 73 0.284920 3 Br py + 216 -0.284920 6 Br px 217 0.284920 6 Br py + 74 0.155714 3 Br pz 122 0.155714 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633624D+00 Symmetry=eu + MO Center= 5.6D-17, 0.0D+00, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.507589 5 Br pz 266 -0.507589 7 Br pz + 122 0.478901 4 Br pz 314 0.478901 8 Br pz + 167 0.199273 5 Br pz 263 0.199273 7 Br pz + 169 -0.189406 5 Br py 265 -0.189406 7 Br py + 119 -0.188010 4 Br pz 311 -0.188010 8 Br pz + + Vector 46 Occ=2.000000D+00 E=-6.633624D+00 Symmetry=eu + MO Center= 4.2D-16, 6.9D-17, -9.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.569550 3 Br pz 218 0.569550 6 Br pz + 122 -0.309620 4 Br pz 314 -0.309620 8 Br pz + 170 -0.259930 5 Br pz 266 -0.259930 7 Br pz + 71 -0.223598 3 Br pz 215 -0.223598 6 Br pz + 72 0.155689 3 Br px 73 -0.155630 3 Br py + + Vector 47 Occ=2.000000D+00 E=-6.633624D+00 Symmetry=eg + MO Center= 4.2D-17, 3.3D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.556630 5 Br pz 266 -0.556630 7 Br pz + 122 -0.385812 4 Br pz 314 0.385812 8 Br pz + 167 -0.218523 5 Br pz 263 0.218523 7 Br pz + 169 0.207642 5 Br py 265 -0.207642 7 Br py + 74 -0.170818 3 Br pz 218 0.170818 6 Br pz + + Vector 48 Occ=2.000000D+00 E=-6.633624D+00 Symmetry=eg + MO Center= 5.6D-17, 7.2D-16, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.544119 3 Br pz 218 -0.544119 6 Br pz + 122 -0.419992 4 Br pz 314 0.419992 8 Br pz + 71 -0.213611 3 Br pz 215 0.213611 6 Br pz + 119 0.164881 4 Br pz 311 -0.164881 8 Br pz + 120 0.157096 4 Br px 312 -0.157096 8 Br px + + Vector 49 Occ=2.000000D+00 E=-6.633623D+00 Symmetry=a1g + MO Center= 4.4D-14, 5.3D-14, 1.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403218 3 Br pz 122 0.403218 4 Br pz + 170 0.403218 5 Br pz 218 -0.403218 6 Br pz + 266 -0.403218 7 Br pz 314 -0.403218 8 Br pz + 71 -0.158300 3 Br pz 119 -0.158300 4 Br pz + 167 -0.158300 5 Br pz 215 0.158300 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633622D+00 Symmetry=a2u + MO Center= 5.3D-14, -1.6D-14, -1.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403265 3 Br pz 122 0.403265 4 Br pz + 170 0.403265 5 Br pz 218 0.403265 6 Br pz + 266 0.403265 7 Br pz 314 0.403265 8 Br pz + 71 -0.158314 3 Br pz 119 -0.158314 4 Br pz + 167 -0.158314 5 Br pz 215 -0.158314 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633460D+00 Symmetry=a2g + MO Center= 3.1D-16, -5.6D-17, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633460D+00 Symmetry=a1u + MO Center= 8.3D-17, 8.3D-17, -5.0D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633459D+00 Symmetry=eu + MO Center= -4.6D-14, -5.1D-14, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431786 3 Br px 73 0.431766 3 Br py + 216 0.431786 6 Br px 217 0.431766 6 Br py + 121 0.320574 4 Br py 313 0.320574 8 Br py + 168 0.269119 5 Br px 264 0.269119 7 Br px + 69 -0.169511 3 Br px 70 -0.169503 3 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633459D+00 Symmetry=eu + MO Center= 3.3D-15, -2.2D-15, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525683 5 Br px 264 -0.525683 7 Br px + 121 0.495983 4 Br py 313 0.495983 8 Br py + 165 0.206374 5 Br px 261 0.206374 7 Br px + 118 -0.194714 4 Br py 310 -0.194714 8 Br py + 169 0.140724 5 Br py 265 0.140724 7 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633459D+00 Symmetry=eg + MO Center= -3.0D-14, -1.9D-14, 1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.423370 3 Br px 73 0.423565 3 Br py + 216 -0.423370 6 Br px 217 -0.423565 6 Br py + 168 0.392087 5 Br px 264 -0.392087 7 Br px + 121 0.186080 4 Br py 313 -0.186080 8 Br py + 69 -0.166207 3 Br px 70 -0.166284 3 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633459D+00 Symmetry=eg + MO Center= -2.4D-14, 3.5D-14, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.560482 4 Br py 313 -0.560482 8 Br py + 168 -0.441626 5 Br px 264 0.441626 7 Br px + 118 -0.220035 4 Br py 310 0.220035 8 Br py + 165 0.173374 5 Br px 261 -0.173374 7 Br px + 120 -0.149957 4 Br px 312 0.149957 8 Br px + + Vector 57 Occ=2.000000D+00 E=-2.727862D+00 Symmetry=a1g + MO Center= -1.7D-16, 2.8D-17, 6.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278471 3 Br d -2 228 0.278471 6 Br d -2 + 136 -0.241163 4 Br d 2 184 0.241163 5 Br d 2 + 280 0.241163 7 Br d 2 328 -0.241163 8 Br d 2 + 135 0.208505 4 Br d 1 181 0.208505 5 Br d -1 + 277 0.208505 7 Br d -1 327 0.208505 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727862D+00 Symmetry=a2u + MO Center= 0.0D+00, 3.9D-16, 1.1D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278610 3 Br d -2 228 -0.278610 6 Br d -2 + 136 -0.241283 4 Br d 2 184 0.241283 5 Br d 2 + 280 -0.241283 7 Br d 2 328 0.241283 8 Br d 2 + 135 0.208157 4 Br d 1 181 0.208157 5 Br d -1 + 277 -0.208157 7 Br d -1 327 -0.208157 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727831D+00 Symmetry=eg + MO Center= -2.8D-16, -8.3D-17, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.325126 4 Br d 2 328 0.325126 8 Br d 2 + 135 -0.282672 4 Br d 1 327 -0.282672 8 Br d 1 + 184 0.251575 5 Br d 2 280 0.251575 7 Br d 2 + 181 0.218417 5 Br d -1 277 0.218417 7 Br d -1 + 132 0.187044 4 Br d -2 324 0.187044 8 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.727831D+00 Symmetry=eg + MO Center= -3.8D-17, 5.6D-17, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.383840 3 Br d -2 228 0.383840 6 Br d -2 + 184 -0.229509 5 Br d 2 280 -0.229509 7 Br d 2 + 85 -0.211639 3 Br d -1 87 -0.211811 3 Br d 1 + 229 -0.211639 6 Br d -1 231 -0.211811 6 Br d 1 + 181 -0.200197 5 Br d -1 277 -0.200197 7 Br d -1 + + Vector 61 Occ=2.000000D+00 E=-2.727830D+00 Symmetry=eu + MO Center= 2.2D-16, 5.6D-17, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.303589 5 Br d 2 280 -0.303589 7 Br d 2 + 136 0.286511 4 Br d 2 328 -0.286511 8 Br d 2 + 181 0.263723 5 Br d -1 277 -0.263723 7 Br d -1 + 135 -0.248811 4 Br d 1 327 0.248811 8 Br d 1 + 180 -0.174243 5 Br d -2 276 0.174243 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727830D+00 Symmetry=eu + MO Center= -5.6D-16, 1.9D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.392746 3 Br d -2 228 -0.392746 6 Br d -2 + 85 -0.216574 3 Br d -1 87 -0.216528 3 Br d 1 + 229 0.216574 6 Br d -1 231 0.216528 6 Br d 1 + 136 0.184103 4 Br d 2 328 -0.184103 8 Br d 2 + 86 0.161494 3 Br d 0 135 -0.160693 4 Br d 1 + + Vector 63 Occ=2.000000D+00 E=-2.724129D+00 Symmetry=a1g + MO Center= -1.2D-08, -1.9D-09, -1.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265467 4 Br d 1 181 0.265467 5 Br d -1 + 277 0.265467 7 Br d -1 327 0.265467 8 Br d 1 + 86 -0.216045 3 Br d 0 134 -0.216045 4 Br d 0 + 182 -0.216045 5 Br d 0 230 -0.216045 6 Br d 0 + 278 -0.216045 7 Br d 0 326 -0.216045 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724121D+00 Symmetry=a2u + MO Center= -1.3D-08, -3.6D-09, 1.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265789 4 Br d 1 181 0.265789 5 Br d -1 + 277 -0.265789 7 Br d -1 327 -0.265789 8 Br d 1 + 86 -0.215795 3 Br d 0 134 -0.215795 4 Br d 0 + 182 -0.215795 5 Br d 0 230 0.215795 6 Br d 0 + 278 0.215795 7 Br d 0 326 0.215795 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724111D+00 Symmetry=eu + MO Center= -3.0D-08, 2.0D-08, -5.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.332121 5 Br d -1 277 0.332121 7 Br d -1 + 135 0.313138 4 Br d 1 327 -0.313138 8 Br d 1 + 182 0.272209 5 Br d 0 278 -0.272209 7 Br d 0 + 134 -0.256828 4 Br d 0 326 0.256828 8 Br d 0 + 184 0.140361 5 Br d 2 280 -0.140361 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724111D+00 Symmetry=eu + MO Center= -7.4D-09, -4.4D-08, -3.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.305439 3 Br d 0 230 -0.305439 6 Br d 0 + 85 0.273265 3 Br d -1 87 0.273793 3 Br d 1 + 229 -0.273265 6 Br d -1 231 -0.273793 6 Br d 1 + 135 0.204731 4 Br d 1 327 -0.204731 8 Br d 1 + 84 0.175932 3 Br d -2 228 -0.175932 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724108D+00 Symmetry=eg + MO Center= 6.3D-08, 2.9D-08, 8.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.372730 4 Br d 1 327 0.372730 8 Br d 1 + 134 -0.304789 4 Br d 0 326 -0.304789 8 Br d 0 + 181 -0.193017 5 Br d -1 277 -0.193017 7 Br d -1 + 182 0.160678 5 Br d 0 278 0.160678 7 Br d 0 + 136 0.152739 4 Br d 2 328 0.152739 8 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.724108D+00 Symmetry=eg + MO Center= -1.0D-09, -3.9D-10, 1.7D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.319256 5 Br d -1 277 0.319256 7 Br d -1 + 86 0.268737 3 Br d 0 230 0.268737 6 Br d 0 + 182 -0.259172 5 Br d 0 278 -0.259172 7 Br d 0 + 85 0.246057 3 Br d -1 229 0.246057 6 Br d -1 + 87 0.235278 3 Br d 1 231 0.235278 6 Br d 1 + + Vector 69 Occ=2.000000D+00 E=-2.723987D+00 Symmetry=eu + MO Center= 1.2D-11, 1.6D-12, 5.4D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374848 5 Br d -2 276 -0.374848 7 Br d -2 + 132 0.353170 4 Br d -2 324 -0.353170 8 Br d -2 + 184 0.221047 5 Br d 2 280 -0.221047 7 Br d 2 + 136 -0.209416 4 Br d 2 328 0.209416 8 Br d 2 + 183 0.163809 5 Br d 1 279 -0.163809 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.723987D+00 Symmetry=eu + MO Center= 8.5D-12, 7.0D-12, -1.5D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.488273 3 Br d 2 232 -0.488273 6 Br d 2 + 132 -0.233563 4 Br d -2 324 0.233563 8 Br d -2 + 180 0.196900 5 Br d -2 276 -0.196900 7 Br d -2 + 87 0.133658 3 Br d 1 231 -0.133658 6 Br d 1 + 85 -0.132616 3 Br d -1 229 0.132616 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.723987D+00 Symmetry=eg + MO Center= -1.3D-12, 4.3D-12, 3.7D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.421483 4 Br d -2 324 0.421483 8 Br d -2 + 136 -0.244137 4 Br d 2 328 -0.244137 8 Br d 2 + 88 -0.226183 3 Br d 2 232 -0.226183 6 Br d 2 + 180 0.218881 5 Br d -2 276 0.218881 7 Br d -2 + 133 0.181804 4 Br d -1 325 0.181804 8 Br d -1 + + Vector 72 Occ=2.000000D+00 E=-2.723987D+00 Symmetry=eg + MO Center= 2.4D-11, 7.8D-12, 7.8D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.431849 3 Br d 2 232 0.431849 6 Br d 2 + 180 0.361110 5 Br d -2 276 0.361110 7 Br d -2 + 184 0.198149 5 Br d 2 280 0.198149 7 Br d 2 + 183 0.148977 5 Br d 1 279 0.148977 7 Br d 1 + 85 -0.128295 3 Br d -1 229 -0.128295 6 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723962D+00 Symmetry=a1u + MO Center= 9.4D-12, 2.1D-12, -6.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345890 3 Br d 2 232 -0.345890 6 Br d 2 + 132 0.299550 4 Br d -2 180 -0.299550 5 Br d -2 + 276 0.299550 7 Br d -2 324 -0.299550 8 Br d -2 + 136 -0.172945 4 Br d 2 184 -0.172945 5 Br d 2 + 280 0.172945 7 Br d 2 328 0.172945 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723959D+00 Symmetry=a2g + MO Center= 2.0D-12, 9.3D-14, 6.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345931 3 Br d 2 232 0.345931 6 Br d 2 + 132 0.299585 4 Br d -2 180 -0.299585 5 Br d -2 + 276 -0.299585 7 Br d -2 324 0.299585 8 Br d -2 + 136 -0.172965 4 Br d 2 184 -0.172965 5 Br d 2 + 280 -0.172965 7 Br d 2 328 -0.172965 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713277D+00 Symmetry=eu + MO Center= -5.6D-16, -1.7D-16, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410627 5 Br d 1 279 -0.410627 7 Br d 1 + 133 0.386646 4 Br d -1 325 -0.386646 8 Br d -1 + 180 -0.131145 5 Br d -2 276 0.131145 7 Br d -2 + 181 0.124724 5 Br d -1 277 -0.124724 7 Br d -1 + 132 -0.120802 4 Br d -2 135 0.121090 4 Br d 1 + + Vector 76 Occ=2.000000D+00 E=-2.713277D+00 Symmetry=eu + MO Center= 8.3D-17, -5.7D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341469 3 Br d -1 229 -0.341469 6 Br d -1 + 87 -0.339267 3 Br d 1 231 0.339267 6 Br d 1 + 133 0.259406 4 Br d -1 325 -0.259406 8 Br d -1 + 183 -0.219482 5 Br d 1 279 0.219482 7 Br d 1 + 88 0.185599 3 Br d 2 232 -0.185599 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713276D+00 Symmetry=eg + MO Center= -2.2D-16, -3.3D-16, 6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.417401 4 Br d -1 325 0.417401 8 Br d -1 + 183 0.397161 5 Br d 1 279 0.397161 7 Br d 1 + 132 -0.140719 4 Br d -2 324 -0.140719 8 Br d -2 + 180 -0.133151 5 Br d -2 276 -0.133151 7 Br d -2 + 135 0.116617 4 Br d 1 327 0.116617 8 Br d 1 + + Vector 78 Occ=2.000000D+00 E=-2.713276D+00 Symmetry=eg + MO Center= 1.8D-16, 2.8D-17, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.345064 3 Br d -1 87 -0.345663 3 Br d 1 + 229 0.345064 6 Br d -1 231 -0.345663 6 Br d 1 + 183 -0.255428 5 Br d 1 279 -0.255428 7 Br d 1 + 133 0.220811 4 Br d -1 325 0.220811 8 Br d -1 + 88 0.188345 3 Br d 2 232 0.188345 6 Br d 2 + + Vector 79 Occ=2.000000D+00 E=-2.713275D+00 Symmetry=a1u + MO Center= 5.6D-17, 0.0D+00, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334331 4 Br d -1 183 -0.334331 5 Br d 1 + 279 0.334331 7 Br d 1 325 -0.334331 8 Br d -1 + 85 -0.244747 3 Br d -1 87 0.244747 3 Br d 1 + 229 0.244747 6 Br d -1 231 -0.244747 6 Br d 1 + 88 -0.133833 3 Br d 2 232 0.133833 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713272D+00 Symmetry=a2g + MO Center= -1.4D-09, -2.8D-10, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334362 4 Br d -1 183 -0.334362 5 Br d 1 + 279 -0.334362 7 Br d 1 325 0.334362 8 Br d -1 + 85 -0.244770 3 Br d -1 87 0.244770 3 Br d 1 + 229 -0.244770 6 Br d -1 231 0.244770 6 Br d 1 + 88 -0.133719 3 Br d 2 232 -0.133719 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713270D+00 Symmetry=a2u + MO Center= 0.0D+00, 1.1D-16, -5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278727 3 Br d 0 134 0.278727 4 Br d 0 + 182 0.278727 5 Br d 0 230 -0.278727 6 Br d 0 + 278 -0.278727 7 Br d 0 326 -0.278727 8 Br d 0 + 84 -0.211370 3 Br d -2 228 0.211370 6 Br d -2 + 136 0.183052 4 Br d 2 184 -0.183052 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713269D+00 Symmetry=a1g + MO Center= 1.4D-16, -4.2D-16, 4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278691 3 Br d 0 134 0.278691 4 Br d 0 + 182 0.278691 5 Br d 0 230 0.278691 6 Br d 0 + 278 0.278691 7 Br d 0 326 0.278691 8 Br d 0 + 84 -0.211374 3 Br d -2 228 -0.211374 6 Br d -2 + 136 0.183055 4 Br d 2 184 -0.183055 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713268D+00 Symmetry=eu + MO Center= 6.1D-10, -5.5D-10, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.345319 5 Br d 0 278 0.345319 7 Br d 0 + 134 0.325906 4 Br d 0 326 -0.325906 8 Br d 0 + 184 0.234280 5 Br d 2 280 -0.234280 7 Br d 2 + 136 0.222986 4 Br d 2 328 -0.222986 8 Br d 2 + 181 -0.158557 5 Br d -1 277 0.158557 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713268D+00 Symmetry=eu + MO Center= 7.5D-10, 8.3D-10, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.387532 3 Br d 0 230 -0.387532 6 Br d 0 + 84 -0.293716 3 Br d -2 228 0.293716 6 Br d -2 + 134 -0.210578 4 Br d 0 326 0.210578 8 Br d 0 + 182 -0.176954 5 Br d 0 278 0.176954 7 Br d 0 + 85 -0.124934 3 Br d -1 229 0.124934 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713267D+00 Symmetry=eg + MO Center= -2.2D-16, -2.6D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.393402 4 Br d 0 326 0.393402 8 Br d 0 + 136 0.258063 4 Br d 2 328 0.258063 8 Br d 2 + 86 -0.206485 3 Br d 0 230 -0.206485 6 Br d 0 + 182 -0.186918 5 Br d 0 278 -0.186918 7 Br d 0 + 135 0.168814 4 Br d 1 327 0.168814 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713267D+00 Symmetry=eg + MO Center= -2.6D-16, -3.3D-16, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.346345 5 Br d 0 278 -0.346345 7 Br d 0 + 86 0.335048 3 Br d 0 230 0.335048 6 Br d 0 + 84 -0.253941 3 Br d -2 228 -0.253941 6 Br d -2 + 184 0.224708 5 Br d 2 280 0.224708 7 Br d 2 + 181 -0.145358 5 Br d -1 277 -0.145358 7 Br d -1 + + Vector 87 Occ=2.000000D+00 E=-9.606244D-01 Symmetry=a1g + MO Center= -1.1D-16, 9.7D-17, 1.1D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232909 1 C s 35 0.232909 2 C s + 3 0.176373 1 C s 34 0.176373 2 C s + 67 0.166831 3 Br s 115 0.166831 4 Br s + 163 0.166831 5 Br s 211 0.166831 6 Br s + 259 0.166831 7 Br s 307 0.166831 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.861073D-01 Symmetry=a2u + MO Center= 1.2D-13, -7.5D-14, 3.4D-15, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.229793 3 Br s 115 0.229793 4 Br s + 163 0.229793 5 Br s 211 -0.229793 6 Br s + 259 -0.229793 7 Br s 307 -0.229793 8 Br s + 4 0.179306 1 C s 35 -0.179306 2 C s + 68 0.175014 3 Br s 116 0.175014 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.301525D-01 Symmetry=eu + MO Center= 9.9D-15, -1.3D-14, -3.1D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382525 3 Br s 211 -0.382525 6 Br s + 68 0.282931 3 Br s 212 -0.282931 6 Br s + 66 -0.229649 3 Br s 210 0.229649 6 Br s + 115 -0.207960 4 Br s 307 0.207960 8 Br s + 163 -0.174566 5 Br s 259 0.174566 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.301525D-01 Symmetry=eu + MO Center= 8.2D-14, 1.9D-13, -1.6D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340916 5 Br s 259 0.340916 7 Br s + 115 0.321636 4 Br s 307 -0.321636 8 Br s + 164 -0.252155 5 Br s 260 0.252155 7 Br s + 116 0.237895 4 Br s 308 -0.237895 8 Br s + 162 0.204670 5 Br s 258 -0.204670 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.101844D-01 Symmetry=eg + MO Center= -5.6D-14, -2.8D-14, 2.8D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.400927 4 Br s 307 0.400927 8 Br s + 116 0.297530 4 Br s 308 0.297530 8 Br s + 163 -0.252113 5 Br s 259 -0.252113 7 Br s + 114 -0.239276 4 Br s 306 -0.239276 8 Br s + 164 -0.187094 5 Br s 260 -0.187094 7 Br s + + Vector 92 Occ=2.000000D+00 E=-8.101844D-01 Symmetry=eg + MO Center= -1.4D-13, -5.3D-14, 1.5D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.377033 3 Br s 211 0.377033 6 Br s + 163 -0.317393 5 Br s 259 -0.317393 7 Br s + 68 0.279798 3 Br s 212 0.279798 6 Br s + 164 -0.235539 5 Br s 260 -0.235539 7 Br s + 66 -0.225016 3 Br s 210 -0.225016 6 Br s + + Vector 93 Occ=2.000000D+00 E=-7.183184D-01 Symmetry=a1g + MO Center= -3.4D-14, -3.6D-14, -9.7D-15, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.218491 3 Br s 115 -0.218491 4 Br s + 163 -0.218491 5 Br s 211 -0.218491 6 Br s + 259 -0.218491 7 Br s 307 -0.218491 8 Br s + 4 0.208987 1 C s 35 0.208987 2 C s + 3 0.165614 1 C s 34 0.165614 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.919060D-01 Symmetry=a2u + MO Center= -6.7D-15, -1.2D-15, -3.3D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289173 1 C s 35 -0.289173 2 C s + 67 -0.174339 3 Br s 115 -0.174339 4 Br s + 163 -0.174339 5 Br s 211 0.174339 6 Br s + 259 0.174339 7 Br s 307 0.174339 8 Br s + 3 0.172560 1 C s 34 -0.172560 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.066305D-01 Symmetry=a1g + MO Center= -1.9D-14, 2.1D-14, 2.6D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.231619 1 C pz 39 -0.231619 2 C pz + 11 0.193403 1 C pz 42 -0.193403 2 C pz + 126 -0.122454 4 Br px 175 0.122454 5 Br py + 271 -0.122454 7 Br py 318 0.122454 8 Br px + 4 0.102234 1 C s 35 0.102234 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.016764D-01 Symmetry=eu + MO Center= 2.2D-14, -2.6D-14, -2.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150355 3 Br s 211 -0.150355 6 Br s + 6 0.143860 1 C px 37 0.143860 2 C px + 68 0.132199 3 Br s 212 -0.132199 6 Br s + 7 -0.130077 1 C py 38 -0.130077 2 C py + 9 0.126968 1 C px 40 0.126968 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.016764D-01 Symmetry=eu + MO Center= 2.8D-14, 1.7D-14, -5.0D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.144701 5 Br py 271 -0.144701 7 Br py + 7 0.143860 1 C py 38 0.143860 2 C py + 126 -0.138746 4 Br px 318 -0.138746 8 Br px + 163 0.133993 5 Br s 259 -0.133993 7 Br s + 6 0.130077 1 C px 37 0.130077 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.382951D-01 Symmetry=eg + MO Center= 4.9D-15, -1.8D-15, 1.7D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.192553 5 Br py 271 -0.192553 7 Br py + 126 0.160644 4 Br px 318 -0.160644 8 Br px + 7 -0.147222 1 C py 38 0.147222 2 C py + 169 -0.143385 5 Br py 265 0.143385 7 Br py + 10 -0.135273 1 C py 41 0.135273 2 C py + + Vector 99 Occ=2.000000D+00 E=-4.382951D-01 Symmetry=eg + MO Center= -4.6D-15, 4.2D-15, 2.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.158145 3 Br py 223 -0.158145 6 Br py + 6 0.147222 1 C px 37 -0.147222 2 C px + 174 0.137683 5 Br px 270 -0.137683 7 Br px + 9 0.135273 1 C px 40 -0.135273 2 C px + 127 -0.127848 4 Br py 319 0.127848 8 Br py + + Vector 100 Occ=2.000000D+00 E=-3.625799D-01 Symmetry=eg + MO Center= -8.3D-15, 4.6D-15, -5.9D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.191102 4 Br pz 320 -0.191102 8 Br pz + 174 0.184026 5 Br px 270 -0.184026 7 Br px + 78 0.155074 3 Br px 222 -0.155074 6 Br px + 122 -0.132274 4 Br pz 314 0.132274 8 Br pz + 168 -0.128094 5 Br px 264 0.128094 7 Br px + + Vector 101 Occ=2.000000D+00 E=-3.625799D-01 Symmetry=eg + MO Center= -1.6D-15, -9.3D-15, 2.9D-15, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.198919 4 Br py 319 -0.198919 8 Br py + 176 -0.166975 5 Br pz 272 0.166975 7 Br pz + 80 0.164023 3 Br pz 224 -0.164023 6 Br pz + 121 -0.138044 4 Br py 313 0.138044 8 Br py + 79 0.125288 3 Br py 124 0.125873 4 Br py + + Vector 102 Occ=2.000000D+00 E=-3.445823D-01 Symmetry=a1g + MO Center= 3.6D-13, 4.0D-13, -5.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193691 3 Br pz 128 0.193691 4 Br pz + 176 0.193691 5 Br pz 224 -0.193691 6 Br pz + 272 -0.193691 7 Br pz 320 -0.193691 8 Br pz + 8 -0.139223 1 C pz 39 0.139223 2 C pz + 74 -0.136133 3 Br pz 122 -0.136133 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.401048D-01 Symmetry=a2u + MO Center= -1.1D-13, 1.6D-14, 5.6D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204544 3 Br pz 128 0.204544 4 Br pz + 176 0.204544 5 Br pz 224 0.204544 6 Br pz + 272 0.204544 7 Br pz 320 0.204544 8 Br pz + 74 -0.141661 3 Br pz 122 -0.141661 4 Br pz + 170 -0.141661 5 Br pz 218 -0.141661 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.382028D-01 Symmetry=eu + MO Center= 5.7D-15, 6.5D-15, 5.7D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.258632 3 Br pz 224 0.258632 6 Br pz + 74 -0.177699 3 Br pz 218 -0.177699 6 Br pz + 77 0.163521 3 Br pz 221 0.163521 6 Br pz + 83 0.147372 3 Br pz 227 0.147372 6 Br pz + 128 -0.140104 4 Br pz 320 -0.140104 8 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.382028D-01 Symmetry=eu + MO Center= -3.6D-13, -4.0D-13, 1.1D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.230210 5 Br pz 272 -0.230210 7 Br pz + 128 0.217753 4 Br pz 320 0.217753 8 Br pz + 170 0.158171 5 Br pz 266 0.158171 7 Br pz + 122 -0.149612 4 Br pz 314 -0.149612 8 Br pz + 173 -0.145551 5 Br pz 269 -0.145551 7 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.343883D-01 Symmetry=eu + MO Center= 1.6D-14, 1.8D-14, -6.6D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.216119 5 Br px 270 -0.216119 7 Br px + 127 0.200099 4 Br py 319 0.200099 8 Br py + 168 0.150560 5 Br px 264 0.150560 7 Br px + 121 -0.139369 4 Br py 171 -0.139457 5 Br px + 267 -0.139457 7 Br px 313 -0.139369 8 Br py + + Vector 107 Occ=2.000000D+00 E=-3.343883D-01 Symmetry=eu + MO Center= -1.5D-14, 2.2D-14, 2.8D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.194555 3 Br py 223 0.194555 6 Br py + 78 0.185377 3 Br px 222 0.185377 6 Br px + 127 0.169055 4 Br py 319 0.169055 8 Br py + 174 0.148026 5 Br px 270 0.148026 7 Br px + 73 -0.135679 3 Br py 217 -0.135679 6 Br py + + Vector 108 Occ=2.000000D+00 E=-3.146848D-01 Symmetry=a1u + MO Center= 1.5D-13, 2.7D-13, -9.4D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219312 4 Br py 174 0.219312 5 Br px + 270 0.219312 7 Br px 319 0.219312 8 Br py + 78 -0.160547 3 Br px 79 -0.160547 3 Br py + 222 -0.160547 6 Br px 223 -0.160547 6 Br py + 121 -0.149215 4 Br py 168 -0.149215 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.961758D-01 Symmetry=eg + MO Center= -2.8D-14, -3.7D-13, 8.4D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.227096 3 Br pz 224 -0.227096 6 Br pz + 128 -0.195560 4 Br pz 320 0.195560 8 Br pz + 74 -0.154392 3 Br pz 218 0.154392 6 Br pz + 174 0.148316 5 Br px 270 -0.148316 7 Br px + 78 0.146102 3 Br px 126 0.145730 4 Br px + + Vector 110 Occ=2.000000D+00 E=-2.961758D-01 Symmetry=eg + MO Center= -2.0D-14, 3.9D-14, -4.1D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.244021 5 Br pz 272 -0.244021 7 Br pz + 170 -0.165899 5 Br pz 266 0.165899 7 Br pz + 173 0.154845 5 Br pz 269 -0.154845 7 Br pz + 179 0.150778 5 Br pz 275 -0.150778 7 Br pz + 128 -0.149321 4 Br pz 320 0.149321 8 Br pz + + Vector 111 Occ=2.000000D+00 E=-2.923622D-01 Symmetry=a2g + MO Center= 7.4D-15, -4.0D-14, 9.0D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229425 4 Br py 174 0.229425 5 Br px + 270 -0.229425 7 Br px 319 -0.229425 8 Br py + 78 -0.167951 3 Br px 79 -0.167951 3 Br py + 222 0.167951 6 Br px 223 0.167951 6 Br py + 121 -0.155292 4 Br py 168 -0.155292 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.039680D-02 Symmetry=a1g + MO Center= -1.5D-13, 1.3D-14, -9.9D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.448723 1 C s 35 0.448723 2 C s + 129 0.204845 4 Br px 178 -0.204845 5 Br py + 274 0.204845 7 Br py 321 -0.204845 8 Br px + 8 0.175388 1 C pz 39 -0.175388 2 C pz + 11 0.165826 1 C pz 14 0.165955 1 C pz + + Vector 113 Occ=0.000000D+00 E=-6.538060D-02 Symmetry=a2u + MO Center= -1.6D-13, 7.2D-14, 9.8D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.456053 1 C s 35 -0.456053 2 C s + 5 0.417451 1 C s 36 -0.417451 2 C s + 129 0.243054 4 Br px 178 -0.243054 5 Br py + 274 -0.243054 7 Br py 321 0.243054 8 Br px + 3 0.193643 1 C s 34 -0.193643 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.448120D-02 Symmetry=eu + MO Center= 4.0D-14, 8.7D-14, -1.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.274506 4 Br px 321 0.274506 8 Br px + 116 -0.250891 4 Br s 308 0.250891 8 Br s + 12 0.240911 1 C px 43 0.240911 2 C px + 178 0.224241 5 Br py 274 0.224241 7 Br py + 6 0.210128 1 C px 37 0.210128 2 C px + + Vector 115 Occ=0.000000D+00 E=-5.448120D-02 Symmetry=eu + MO Center= 4.9D-14, -6.2D-14, -3.3D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 -0.257518 3 Br s 212 0.257518 6 Br s + 13 0.240911 1 C py 44 0.240911 2 C py + 81 -0.214870 3 Br px 225 -0.214870 6 Br px + 7 0.210128 1 C py 38 0.210128 2 C py + 10 0.205335 1 C py 41 0.205335 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.001843D-02 Symmetry=eg + MO Center= 1.2D-14, -2.3D-15, 9.1D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.698439 1 C py 44 -0.698439 2 C py + 164 0.467532 5 Br s 260 0.467532 7 Br s + 178 0.382224 5 Br py 274 -0.382224 7 Br py + 12 0.285912 1 C px 43 -0.285912 2 C px + 116 -0.285362 4 Br s 308 -0.285362 8 Br s + + Vector 117 Occ=0.000000D+00 E= 1.001843D-02 Symmetry=eg + MO Center= 2.0D-13, -2.2D-14, 3.4D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.698439 1 C px 43 -0.698439 2 C px + 68 0.434684 3 Br s 212 0.434684 6 Br s + 116 -0.375105 4 Br s 308 -0.375105 8 Br s + 82 -0.307005 3 Br py 226 0.307005 6 Br py + 13 -0.285912 1 C py 44 0.285912 2 C py + + Vector 118 Occ=0.000000D+00 E= 7.993259D-02 Symmetry=a2u + MO Center= -8.9D-14, -1.2D-14, -7.1D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.413008 1 C s 36 -5.413008 2 C s + 14 -3.001952 1 C pz 45 -3.001952 2 C pz + 83 0.329898 3 Br pz 131 0.329898 4 Br pz + 179 0.329898 5 Br pz 227 0.329898 6 Br pz + 275 0.329898 7 Br pz 323 0.329898 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.709983D-02 Symmetry=a1g + MO Center= -4.0D-13, 3.8D-13, -8.0D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.029016 1 C s 36 3.029016 2 C s + 14 1.033737 1 C pz 45 -1.033737 2 C pz + 68 -0.915704 3 Br s 116 -0.915704 4 Br s + 164 -0.915704 5 Br s 212 -0.915704 6 Br s + 260 -0.915704 7 Br s 308 -0.915704 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511855D-01 Symmetry=eu + MO Center= 3.0D-14, 1.4D-13, -8.2D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.794799 5 Br py 274 0.794799 7 Br py + 129 0.742180 4 Br px 321 0.742180 8 Br px + 164 0.729970 5 Br s 260 -0.729970 7 Br s + 116 -0.688552 4 Br s 308 0.688552 8 Br s + 13 0.583495 1 C py 44 0.583495 2 C py + + Vector 121 Occ=0.000000D+00 E= 1.511855D-01 Symmetry=eu + MO Center= 6.6D-13, -4.4D-13, -2.8D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.818984 3 Br s 212 -0.818984 6 Br s + 81 0.686785 3 Br px 225 0.686785 6 Br px + 82 -0.668465 3 Br py 226 -0.668465 6 Br py + 12 0.583495 1 C px 43 0.583495 2 C px + 129 0.559106 4 Br px 321 0.559106 8 Br px + + Vector 122 Occ=0.000000D+00 E= 1.513877D-01 Symmetry=a2u + MO Center= 1.7D-13, 2.7D-13, 5.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.299040 1 C s 36 -3.299040 2 C s + 68 -0.614185 3 Br s 116 -0.614185 4 Br s + 164 -0.614185 5 Br s 212 0.614185 6 Br s + 260 0.614185 7 Br s 308 0.614185 8 Br s + 83 0.531895 3 Br pz 131 0.531895 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.730036D-01 Symmetry=eg + MO Center= -3.6D-13, 1.8D-13, -1.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.377947 1 C px 43 -1.377947 2 C px + 13 -1.100546 1 C py 44 1.100546 2 C py + 68 0.956043 3 Br s 212 0.956043 6 Br s + 82 -0.663020 3 Br py 226 0.663020 6 Br py + 81 0.622213 3 Br px 225 -0.622213 6 Br px + + Vector 124 Occ=0.000000D+00 E= 1.730036D-01 Symmetry=eg + MO Center= -2.7D-13, -3.8D-13, 5.5D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.377947 1 C py 44 -1.377947 2 C py + 12 1.100546 1 C px 43 -1.100546 2 C px + 164 0.881459 5 Br s 260 0.881459 7 Br s + 178 0.836243 5 Br py 274 -0.836243 7 Br py + 116 -0.774456 4 Br s 308 -0.774456 8 Br s + + Vector 125 Occ=0.000000D+00 E= 1.931499D-01 Symmetry=a2u + MO Center= -4.0D-12, -3.9D-12, 1.0D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.260809 1 C s 36 -6.260809 2 C s + 14 -2.094471 1 C pz 45 -2.094471 2 C pz + 4 -1.008194 1 C s 35 1.008194 2 C s + 68 -0.365253 3 Br s 116 -0.365253 4 Br s + 164 -0.365253 5 Br s 212 0.365253 6 Br s + + Vector 126 Occ=0.000000D+00 E= 1.934071D-01 Symmetry=eg + MO Center= 1.3D-12, 4.5D-12, -9.7D-14, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.971821 1 C py 44 -1.971821 2 C py + 164 0.709165 5 Br s 260 0.709165 7 Br s + 12 0.602348 1 C px 43 -0.602348 2 C px + 130 -0.485358 4 Br py 322 0.485358 8 Br py + 82 -0.389681 3 Br py 226 0.389681 6 Br py + + Vector 127 Occ=0.000000D+00 E= 1.934071D-01 Symmetry=eg + MO Center= 2.3D-12, -7.6D-13, -4.6D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.971821 1 C px 43 -1.971821 2 C px + 68 0.626456 3 Br s 212 0.626456 6 Br s + 13 -0.602348 1 C py 44 0.602348 2 C py + 116 -0.601855 4 Br s 308 -0.601855 8 Br s + 177 -0.557026 5 Br px 273 0.557026 7 Br px + + Vector 128 Occ=0.000000D+00 E= 1.936594D-01 Symmetry=a1g + MO Center= -1.3D-14, 1.3D-14, -1.0D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.591878 1 C pz 45 -1.591878 2 C pz + 5 -0.923073 1 C s 36 -0.923073 2 C s + 4 0.853514 1 C s 35 0.853514 2 C s + 83 -0.671980 3 Br pz 131 -0.671980 4 Br pz + 179 -0.671980 5 Br pz 227 0.671980 6 Br pz + + Vector 129 Occ=0.000000D+00 E= 2.113960D-01 Symmetry=eu + MO Center= -7.7D-14, -1.3D-14, -2.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.712325 1 C py 44 0.712325 2 C py + 12 0.643751 1 C px 43 0.643751 2 C px + 164 0.418197 5 Br s 260 -0.418197 7 Br s + 116 -0.394471 4 Br s 308 0.394471 8 Br s + 82 -0.288176 3 Br py 226 -0.288176 6 Br py + + Vector 130 Occ=0.000000D+00 E= 2.113960D-01 Symmetry=eu + MO Center= -1.9D-13, 1.1D-13, -2.9D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.712325 1 C px 43 0.712325 2 C px + 13 -0.643751 1 C py 44 -0.643751 2 C py + 68 0.469194 3 Br s 212 -0.469194 6 Br s + 177 -0.315623 5 Br px 273 -0.315623 7 Br px + 130 0.291312 4 Br py 322 0.291312 8 Br py + + Vector 131 Occ=0.000000D+00 E= 2.262273D-01 Symmetry=a1g + MO Center= -2.7D-13, -3.6D-14, 3.1D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.250640 4 Br px 178 -0.250640 5 Br py + 274 0.250640 7 Br py 321 -0.250640 8 Br px + 83 -0.243391 3 Br pz 131 -0.243391 4 Br pz + 179 -0.243391 5 Br pz 227 0.243391 6 Br pz + 275 0.243391 7 Br pz 323 0.243391 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384707D-01 Symmetry=eg + MO Center= -1.9D-13, 3.4D-13, -4.5D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.385597 1 C px 43 -0.385597 2 C px + 131 0.348447 4 Br pz 323 -0.348447 8 Br pz + 174 -0.318511 5 Br px 270 0.318511 7 Br px + 177 0.296945 5 Br px 273 -0.296945 7 Br px + 79 -0.277517 3 Br py 223 0.277517 6 Br py + + Vector 133 Occ=0.000000D+00 E= 2.384707D-01 Symmetry=eg + MO Center= 4.1D-13, -1.3D-13, -2.0D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 -0.399953 4 Br py 319 0.399953 8 Br py + 13 0.385597 1 C py 44 -0.385597 2 C py + 130 0.334890 4 Br py 322 -0.334890 8 Br py + 83 0.321809 3 Br pz 227 -0.321809 6 Br pz + 179 -0.281719 5 Br pz 275 0.281719 7 Br pz + + Vector 134 Occ=0.000000D+00 E= 2.407922D-01 Symmetry=eu + MO Center= -6.9D-13, -1.0D-13, 4.6D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.478909 1 C px 43 0.478909 2 C px + 13 -0.432993 1 C py 44 -0.432993 2 C py + 177 -0.406667 5 Br px 273 -0.406667 7 Br px + 68 0.396473 3 Br s 212 -0.396473 6 Br s + 130 0.388086 4 Br py 322 0.388086 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.407922D-01 Symmetry=eu + MO Center= -3.2D-13, -1.5D-13, 1.2D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.478909 1 C py 44 0.478909 2 C py + 12 0.432993 1 C px 43 0.432993 2 C px + 164 0.353337 5 Br s 260 -0.353337 7 Br s + 116 -0.333374 4 Br s 308 0.333374 8 Br s + 103 0.327799 3 Br d 2 247 -0.327799 6 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.519394D-01 Symmetry=eu + MO Center= -6.6D-13, 4.1D-13, 2.3D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.883853 3 Br pz 227 0.883853 6 Br pz + 12 -0.692722 1 C px 43 -0.692722 2 C px + 13 0.626311 1 C py 44 0.626311 2 C py + 68 -0.619650 3 Br s 212 0.619650 6 Br s + 80 -0.498300 3 Br pz 224 -0.498300 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.519394D-01 Symmetry=eu + MO Center= -4.3D-14, -3.5D-13, 5.2D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.787690 5 Br pz 275 0.787690 7 Br pz + 131 -0.743189 4 Br pz 323 -0.743189 8 Br pz + 13 -0.692722 1 C py 44 -0.692722 2 C py + 12 -0.626311 1 C px 43 -0.626311 2 C px + 164 -0.552232 5 Br s 260 0.552232 7 Br s + + Vector 138 Occ=0.000000D+00 E= 2.619185D-01 Symmetry=a1u + MO Center= 6.5D-14, -6.1D-16, -1.5D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.555825 4 Br py 177 0.555825 5 Br px + 273 0.555825 7 Br px 322 0.555825 8 Br py + 81 -0.406892 3 Br px 82 -0.406892 3 Br py + 225 -0.406892 6 Br px 226 -0.406892 6 Br py + 127 -0.397050 4 Br py 174 -0.397050 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.696991D-01 Symmetry=eu + MO Center= -5.8D-14, 1.0D-13, -8.3D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.731014 1 C py 44 0.731014 2 C py + 12 0.660900 1 C px 43 0.660900 2 C px + 164 0.647411 5 Br s 260 -0.647411 7 Br s + 116 -0.610819 4 Br s 308 0.610819 8 Br s + 178 0.601716 5 Br py 274 0.601716 7 Br py + + Vector 140 Occ=0.000000D+00 E= 2.696991D-01 Symmetry=eu + MO Center= 3.2D-14, -1.5D-13, 1.5D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.731014 1 C px 43 0.731014 2 C px + 68 0.726439 3 Br s 177 -0.724771 5 Br px + 212 -0.726439 6 Br s 273 -0.724771 7 Br px + 130 0.701205 4 Br py 322 0.701205 8 Br py + 13 -0.660900 1 C py 44 -0.660900 2 C py + + Vector 141 Occ=0.000000D+00 E= 2.708169D-01 Symmetry=eg + MO Center= -3.4D-13, 2.0D-12, 1.3D-11, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.368478 1 C py 44 -1.368478 2 C py + 164 0.782614 5 Br s 260 0.782614 7 Br s + 178 0.572213 5 Br py 274 -0.572213 7 Br py + 81 -0.474848 3 Br px 225 0.474848 6 Br px + 68 -0.394068 3 Br s 212 -0.394068 6 Br s + + Vector 142 Occ=0.000000D+00 E= 2.708169D-01 Symmetry=eg + MO Center= -2.2D-13, -1.1D-12, -4.5D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.368478 1 C px 43 -1.368478 2 C px + 68 0.676169 3 Br s 116 -0.679357 4 Br s + 212 0.676169 6 Br s 308 -0.679357 8 Br s + 82 -0.515920 3 Br py 226 0.515920 6 Br py + 129 0.441636 4 Br px 321 -0.441636 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.761186D-01 Symmetry=a2u + MO Center= 2.6D-13, -1.9D-12, -1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.012556 1 C s 36 -2.012556 2 C s + 14 1.151074 1 C pz 45 1.151074 2 C pz + 129 0.815111 4 Br px 178 -0.815111 5 Br py + 274 -0.815111 7 Br py 321 0.815111 8 Br px + 4 -0.730860 1 C s 35 0.730860 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.907475D-01 Symmetry=a1u + MO Center= 8.6D-13, 3.4D-13, -2.1D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.351395 4 Br d -1 198 -0.351395 5 Br d 1 + 294 0.351395 7 Br d 1 340 -0.351395 8 Br d -1 + 100 -0.257239 3 Br d -1 102 0.257239 3 Br d 1 + 244 0.257239 6 Br d -1 246 -0.257239 6 Br d 1 + 130 0.253529 4 Br py 177 0.253529 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.964430D-01 Symmetry=eg + MO Center= 4.3D-13, 1.9D-13, -7.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.742080 5 Br pz 275 -0.742080 7 Br pz + 178 0.547367 5 Br py 274 -0.547367 7 Br py + 82 0.537808 3 Br py 226 -0.537808 6 Br py + 130 0.531147 4 Br py 322 -0.531147 8 Br py + 83 -0.474120 3 Br pz 227 0.474120 6 Br pz + + Vector 146 Occ=0.000000D+00 E= 2.964430D-01 Symmetry=eg + MO Center= -7.9D-14, 4.2D-14, 2.7D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 0.702174 4 Br pz 323 -0.702174 8 Br pz + 83 -0.583147 3 Br pz 227 0.583147 6 Br pz + 129 -0.546401 4 Br px 321 0.546401 8 Br px + 81 -0.539740 3 Br px 225 0.539740 6 Br px + 177 -0.530181 5 Br px 273 0.530181 7 Br px + + Vector 147 Occ=0.000000D+00 E= 3.006599D-01 Symmetry=a2g + MO Center= 2.2D-14, 3.5D-14, 2.0D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.757938 4 Br py 177 0.757938 5 Br px + 273 -0.757938 7 Br px 322 -0.757938 8 Br py + 81 -0.554849 3 Br px 82 -0.554849 3 Br py + 225 0.554849 6 Br px 226 0.554849 6 Br py + 127 -0.443509 4 Br py 174 -0.443509 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.296525D-01 Symmetry=a1g + MO Center= -7.5D-13, -1.8D-13, -7.4D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.428354 1 C pz 45 -0.428354 2 C pz + 129 0.385442 4 Br px 178 -0.385442 5 Br py + 274 0.385442 7 Br py 321 -0.385442 8 Br px + 126 -0.355846 4 Br px 175 0.355846 5 Br py + 271 -0.355846 7 Br py 318 0.355846 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.367971D-01 Symmetry=a1g + MO Center= -1.2D-13, -6.4D-14, -6.5D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.648286 1 C pz 45 -0.648286 2 C pz + 83 -0.435584 3 Br pz 131 -0.435584 4 Br pz + 179 -0.435584 5 Br pz 227 0.435584 6 Br pz + 275 0.435584 7 Br pz 323 0.435584 8 Br pz + 101 0.319363 3 Br d 0 149 0.319363 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.443247D-01 Symmetry=a2u + MO Center= 5.9D-14, -6.0D-14, 2.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.214665 1 C pz 45 -3.214665 2 C pz + 5 2.937341 1 C s 36 -2.937341 2 C s + 4 0.560095 1 C s 35 -0.560095 2 C s + 83 0.508914 3 Br pz 131 0.508914 4 Br pz + 179 0.508914 5 Br pz 227 0.508914 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.674735D-01 Symmetry=eu + MO Center= -4.2D-12, 2.0D-12, -6.6D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.303752 5 Br d 2 295 -0.303752 7 Br d 2 + 197 -0.294604 5 Br d 0 293 0.294604 7 Br d 0 + 151 0.287646 4 Br d 2 343 -0.287646 8 Br d 2 + 149 0.278656 4 Br d 0 341 -0.278656 8 Br d 0 + 196 -0.269016 5 Br d -1 292 0.269016 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.674735D-01 Symmetry=eu + MO Center= -8.0D-13, -4.0D-12, -3.2D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392189 3 Br d -2 243 -0.392189 6 Br d -2 + 101 -0.330972 3 Br d 0 245 0.330972 6 Br d 0 + 100 0.218126 3 Br d -1 244 -0.218126 6 Br d -1 + 102 0.214779 3 Br d 1 246 -0.214779 6 Br d 1 + 151 0.181374 4 Br d 2 343 -0.181374 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.752624D-01 Symmetry=eg + MO Center= 4.2D-12, 4.0D-12, 9.0D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.151293 1 C px 43 -1.151293 2 C px + 116 -0.409425 4 Br s 308 -0.409425 8 Br s + 177 -0.391978 5 Br px 273 0.391978 7 Br px + 150 -0.382470 4 Br d 1 342 -0.382470 8 Br d 1 + 68 0.349472 3 Br s 212 0.349472 6 Br s + + Vector 154 Occ=0.000000D+00 E= 3.752624D-01 Symmetry=eg + MO Center= 1.6D-12, -1.8D-12, 7.7D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.151293 1 C py 44 -1.151293 2 C py + 164 0.438149 5 Br s 260 0.438149 7 Br s + 196 0.399996 5 Br d -1 292 0.399996 7 Br d -1 + 130 -0.364592 4 Br py 322 0.364592 8 Br py + 179 0.345244 5 Br pz 275 -0.345244 7 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.427700D-01 Symmetry=a2g + MO Center= -5.2D-13, -2.2D-13, 3.1D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.379733 4 Br d -1 198 -0.379733 5 Br d 1 + 294 -0.379733 7 Br d 1 340 0.379733 8 Br d -1 + 100 -0.277984 3 Br d -1 102 0.277984 3 Br d 1 + 244 -0.277984 6 Br d -1 246 0.277984 6 Br d 1 + 103 -0.222963 3 Br d 2 247 -0.222963 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.780399D-01 Symmetry=eg + MO Center= -5.0D-12, -1.5D-12, -8.3D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.545589 1 C px 43 -0.545589 2 C px + 9 0.539592 1 C px 40 -0.539592 2 C px + 151 -0.443263 4 Br d 2 343 -0.443263 8 Br d 2 + 150 0.397393 4 Br d 1 342 0.397393 8 Br d 1 + 199 -0.365537 5 Br d 2 295 -0.365537 7 Br d 2 + + Vector 157 Occ=0.000000D+00 E= 4.780399D-01 Symmetry=eg + MO Center= 5.5D-13, -5.9D-13, -1.6D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.545589 1 C py 44 -0.545589 2 C py + 10 0.539592 1 C py 41 -0.539592 2 C py + 99 0.445559 3 Br d -2 243 0.445559 6 Br d -2 + 195 0.360945 5 Br d -2 291 0.360945 7 Br d -2 + 196 -0.341096 5 Br d -1 292 -0.341096 7 Br d -1 + + Vector 158 Occ=0.000000D+00 E= 4.929157D-01 Symmetry=eu + MO Center= 2.0D-12, -1.3D-12, 5.2D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.554978 1 C py 44 0.554978 2 C py + 196 -0.525834 5 Br d -1 292 0.525834 7 Br d -1 + 164 0.514320 5 Br s 260 -0.514320 7 Br s + 12 0.508054 1 C px 43 0.508054 2 C px + 150 0.500572 4 Br d 1 342 -0.500572 8 Br d 1 + + Vector 159 Occ=0.000000D+00 E= 4.929157D-01 Symmetry=eu + MO Center= -1.1D-12, 2.7D-12, 4.2D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.579126 3 Br s 212 -0.579126 6 Br s + 12 0.554978 1 C px 43 0.554978 2 C px + 13 -0.508054 1 C py 44 -0.508054 2 C py + 83 -0.464298 3 Br pz 227 -0.464298 6 Br pz + 99 -0.430669 3 Br d -2 100 0.431155 3 Br d -1 + + Vector 160 Occ=0.000000D+00 E= 5.173651D-01 Symmetry=eu + MO Center= 1.0D-13, 4.1D-13, 1.9D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.527559 3 Br pz 227 0.527559 6 Br pz + 177 -0.498748 5 Br px 273 -0.498748 7 Br px + 198 -0.487802 5 Br d 1 294 0.487802 7 Br d 1 + 130 0.454253 4 Br py 322 0.454253 8 Br py + 148 -0.419275 4 Br d -1 340 0.419275 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 5.173651D-01 Symmetry=eu + MO Center= -5.4D-14, -4.0D-13, 7.2D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.490477 5 Br pz 275 0.490477 7 Br pz + 131 -0.423283 4 Br pz 323 -0.423283 8 Br pz + 81 -0.396290 3 Br px 225 -0.396290 6 Br px + 100 0.388156 3 Br d -1 244 -0.388156 6 Br d -1 + 102 -0.383839 3 Br d 1 246 0.383839 6 Br d 1 + + Vector 162 Occ=0.000000D+00 E= 5.358460D-01 Symmetry=a1g + MO Center= 1.6D-12, 1.9D-13, 1.5D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.153475 1 C s 35 2.153475 2 C s + 5 -1.173008 1 C s 36 -1.173008 2 C s + 99 0.417995 3 Br d -2 243 0.417995 6 Br d -2 + 151 -0.361995 4 Br d 2 199 0.361995 5 Br d 2 + 295 0.361995 7 Br d 2 343 -0.361995 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.379187D-01 Symmetry=a2u + MO Center= 1.2D-12, 1.9D-13, 5.9D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.475574 1 C s 35 -1.475574 2 C s + 5 -0.624841 1 C s 36 0.624841 2 C s + 99 0.461237 3 Br d -2 243 -0.461237 6 Br d -2 + 151 -0.399443 4 Br d 2 199 0.399443 5 Br d 2 + 295 -0.399443 7 Br d 2 343 0.399443 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.621598D-01 Symmetry=a1u + MO Center= -1.7D-12, 3.1D-13, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612501 4 Br py 177 0.612501 5 Br px + 273 0.612501 7 Br px 322 0.612501 8 Br py + 103 -0.499596 3 Br d 2 247 0.499596 6 Br d 2 + 81 -0.448382 3 Br px 82 -0.448382 3 Br py + 225 -0.448382 6 Br px 226 -0.448382 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.822038D-01 Symmetry=eg + MO Center= 2.3D-13, 6.7D-13, -2.2D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.854158 4 Br pz 323 0.854158 8 Br pz + 83 0.849416 3 Br pz 227 -0.849416 6 Br pz + 177 0.637481 5 Br px 273 -0.637481 7 Br px + 81 0.584498 3 Br px 225 -0.584498 6 Br px + 129 0.564661 4 Br px 321 -0.564661 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.822038D-01 Symmetry=eg + MO Center= 1.7D-12, -4.4D-13, -1.9D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.983559 5 Br pz 275 -0.983559 7 Br pz + 130 0.626433 4 Br py 322 -0.626433 8 Br py + 82 0.606595 3 Br py 226 -0.606595 6 Br py + 178 0.553612 5 Br py 274 -0.553612 7 Br py + 197 -0.517586 5 Br d 0 293 -0.517586 7 Br d 0 + + Vector 167 Occ=0.000000D+00 E= 6.002514D-01 Symmetry=a2g + MO Center= 7.8D-14, -5.3D-15, 1.7D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909691 4 Br py 177 0.909691 5 Br px + 273 -0.909691 7 Br px 322 -0.909691 8 Br py + 81 -0.665940 3 Br px 82 -0.665940 3 Br py + 225 0.665940 6 Br px 226 0.665940 6 Br py + 103 -0.486101 3 Br d 2 247 -0.486101 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.648921D-01 Symmetry=a2u + MO Center= 4.3D-13, 2.1D-13, 4.6D-14, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.637220 1 C s 36 -18.637220 2 C s + 14 -11.108254 1 C pz 45 -11.108254 2 C pz + 83 0.897324 3 Br pz 131 0.897324 4 Br pz + 179 0.897324 5 Br pz 227 0.897324 6 Br pz + 275 0.897324 7 Br pz 323 0.897324 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.100964D-01 Symmetry=eu + MO Center= -1.5D-12, -1.8D-12, 8.0D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.859529 1 C py 44 1.859529 2 C py + 12 1.675251 1 C px 43 1.675251 2 C px + 164 0.783938 5 Br s 260 -0.783938 7 Br s + 116 -0.738126 4 Br s 308 0.738126 8 Br s + 10 -0.629667 1 C py 41 -0.629667 2 C py + + Vector 170 Occ=0.000000D+00 E= 7.100964D-01 Symmetry=eu + MO Center= -1.1D-12, 8.4D-13, -1.3D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.859529 1 C px 43 1.859529 2 C px + 13 -1.675251 1 C py 44 -1.675251 2 C py + 68 0.878764 3 Br s 212 -0.878764 6 Br s + 101 0.635704 3 Br d 0 245 -0.635704 6 Br d 0 + 9 -0.629667 1 C px 40 -0.629667 2 C px + + Vector 171 Occ=0.000000D+00 E= 7.214027D-01 Symmetry=a2u + MO Center= 6.8D-12, 2.5D-11, -9.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.354629 1 C s 36 -16.354629 2 C s + 4 -3.887714 1 C s 35 3.887714 2 C s + 14 -3.778512 1 C pz 45 -3.778512 2 C pz + 68 -1.333047 3 Br s 116 -1.333047 4 Br s + 164 -1.333047 5 Br s 212 1.333047 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.246105D-01 Symmetry=eg + MO Center= -8.9D-13, 1.8D-13, -1.5D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 7.894394 1 C px 43 -7.894394 2 C px + 116 -2.595718 4 Br s 308 -2.595718 8 Br s + 68 2.380265 3 Br s 212 2.380265 6 Br s + 13 -1.493247 1 C py 44 1.493247 2 C py + 177 -0.907544 5 Br px 273 0.907544 7 Br px + + Vector 173 Occ=0.000000D+00 E= 7.246105D-01 Symmetry=eg + MO Center= -4.2D-12, -2.5D-11, 1.8D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 7.894394 1 C py 44 -7.894394 2 C py + 164 2.872885 5 Br s 260 2.872885 7 Br s + 68 -1.623031 3 Br s 212 -1.623031 6 Br s + 12 1.493247 1 C px 43 -1.493247 2 C px + 116 -1.249855 4 Br s 308 -1.249855 8 Br s + + Vector 174 Occ=0.000000D+00 E= 7.373146D-01 Symmetry=a1g + MO Center= 1.8D-12, 2.4D-13, 7.7D-13, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.206438 1 C pz 45 -5.206438 2 C pz + 4 1.946497 1 C s 35 1.946497 2 C s + 83 -0.896855 3 Br pz 131 -0.896855 4 Br pz + 179 -0.896855 5 Br pz 227 0.896855 6 Br pz + 275 0.896855 7 Br pz 323 0.896855 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.113887D-01 Symmetry=eg + MO Center= 3.6D-13, -9.5D-14, 1.1D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.788937 1 C py 44 -3.788937 2 C py + 164 1.438906 5 Br s 260 1.438906 7 Br s + 68 -1.201217 3 Br s 212 -1.201217 6 Br s + 147 0.599392 4 Br d -2 339 0.599392 8 Br d -2 + 20 0.561676 1 C d -2 51 0.561676 2 C d -2 + + Vector 176 Occ=0.000000D+00 E= 8.113887D-01 Symmetry=eg + MO Center= 3.0D-13, 1.6D-13, -1.7D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.788937 1 C px 43 -3.788937 2 C px + 116 -1.524276 4 Br s 308 -1.524276 8 Br s + 68 0.967982 3 Br s 212 0.967982 6 Br s + 195 -0.597662 5 Br d -2 291 -0.597662 7 Br d -2 + 115 0.592335 4 Br s 307 0.592335 8 Br s + + Vector 177 Occ=0.000000D+00 E= 8.372052D-01 Symmetry=eu + MO Center= 7.3D-14, -5.0D-14, 2.6D-14, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.847355 1 C px 43 0.847355 2 C px + 13 -0.791636 1 C py 44 -0.791636 2 C py + 23 -0.500638 1 C d 1 54 0.500638 2 C d 1 + 21 -0.467718 1 C d -1 52 0.467718 2 C d -1 + 67 0.430324 3 Br s 211 -0.430324 6 Br s + + Vector 178 Occ=0.000000D+00 E= 8.372052D-01 Symmetry=eu + MO Center= -4.7D-14, 3.4D-15, -2.2D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.847355 1 C py 44 0.847355 2 C py + 12 0.791636 1 C px 43 0.791636 2 C px + 21 0.500638 1 C d -1 52 -0.500638 2 C d -1 + 103 -0.470529 3 Br d 2 247 0.470529 6 Br d 2 + 23 -0.467718 1 C d 1 54 0.467718 2 C d 1 + + Vector 179 Occ=0.000000D+00 E= 8.635832D-01 Symmetry=a1g + MO Center= -1.7D-14, -2.8D-14, -4.2D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.362845 1 C s 14 1.357811 1 C pz + 35 1.362845 2 C s 45 -1.357811 2 C pz + 22 -0.948570 1 C d 0 53 -0.948570 2 C d 0 + 68 -0.677803 3 Br s 116 -0.677803 4 Br s + 164 -0.677803 5 Br s 212 -0.677803 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.122114D-01 Symmetry=eu + MO Center= -4.0D-13, 9.5D-14, 8.9D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.946395 1 C d -2 51 -0.946395 2 C d -2 + 78 0.466975 3 Br px 222 0.466975 6 Br px + 79 -0.457403 3 Br py 223 -0.457403 6 Br py + 67 0.439447 3 Br s 211 -0.439447 6 Br s + 126 0.372460 4 Br px 318 0.372460 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.122114D-01 Symmetry=eu + MO Center= 8.4D-14, 1.2D-13, 1.1D-16, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.946395 1 C d 2 55 -0.946395 2 C d 2 + 175 0.546835 5 Br py 271 0.546835 7 Br py + 126 0.511971 4 Br px 318 0.511971 8 Br px + 163 0.391649 5 Br s 259 -0.391649 7 Br s + 115 -0.369495 4 Br s 307 0.369495 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.292474D-01 Symmetry=eg + MO Center= -2.2D-13, 5.9D-15, 3.9D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.235003 4 Br s 308 2.235003 8 Br s + 12 -1.847767 1 C px 43 1.847767 2 C px + 68 -1.528405 3 Br s 212 -1.528405 6 Br s + 115 -1.505506 4 Br s 307 -1.505506 8 Br s + 67 1.029539 3 Br s 211 1.029539 6 Br s + + Vector 183 Occ=0.000000D+00 E= 9.292474D-01 Symmetry=eg + MO Center= 3.0D-13, 1.0D-12, -2.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.172805 5 Br s 260 2.172805 7 Br s + 13 1.847767 1 C py 44 -1.847767 2 C py + 68 -1.698335 3 Br s 212 -1.698335 6 Br s + 163 -1.463609 5 Br s 259 -1.463609 7 Br s + 67 1.144005 3 Br s 211 1.144005 6 Br s + + Vector 184 Occ=0.000000D+00 E= 9.717942D-01 Symmetry=a2u + MO Center= -5.3D-14, 1.8D-13, 4.7D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.951467 1 C s 36 -3.951467 2 C s + 4 3.160851 1 C s 35 -3.160851 2 C s + 11 -2.827389 1 C pz 42 -2.827389 2 C pz + 14 -2.518618 1 C pz 45 -2.518618 2 C pz + 22 2.177764 1 C d 0 53 -2.177764 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.003287D+00 Symmetry=a2u + MO Center= 6.6D-13, -1.4D-12, 2.9D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.025237 1 C s 36 -9.025237 2 C s + 68 -3.127619 3 Br s 116 -3.127619 4 Br s + 164 -3.127619 5 Br s 212 3.127619 6 Br s + 260 3.127619 7 Br s 308 3.127619 8 Br s + 67 1.618294 3 Br s 115 1.618294 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.047152D+00 Symmetry=a1g + MO Center= 1.7D-14, 4.9D-14, -1.4D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.593856 1 C s 36 4.593856 2 C s + 68 -2.498818 3 Br s 116 -2.498818 4 Br s + 164 -2.498818 5 Br s 212 -2.498818 6 Br s + 260 -2.498818 7 Br s 308 -2.498818 8 Br s + 67 1.470478 3 Br s 115 1.470478 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063525D+00 Symmetry=eu + MO Center= -5.1D-14, -1.3D-13, 1.5D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.094868 5 Br s 260 4.094868 7 Br s + 116 3.900908 4 Br s 308 -3.900908 8 Br s + 13 -2.696431 1 C py 44 -2.696431 2 C py + 12 -2.478982 1 C px 43 -2.478982 2 C px + 163 1.999511 5 Br s 259 -1.999511 7 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063525D+00 Symmetry=eu + MO Center= -8.7D-14, -9.1D-14, -8.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.616363 3 Br s 212 -4.616363 6 Br s + 12 2.696431 1 C px 43 2.696431 2 C px + 13 -2.478982 1 C py 44 -2.478982 2 C py + 116 -2.476156 4 Br s 308 2.476156 8 Br s + 67 -2.254156 3 Br s 211 2.254156 6 Br s + + Vector 189 Occ=0.000000D+00 E= 1.083603D+00 Symmetry=eg + MO Center= -5.6D-13, 2.4D-13, 5.5D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.936191 1 C px 43 -2.936191 2 C px + 68 2.745014 3 Br s 212 2.745014 6 Br s + 116 -2.399429 4 Br s 308 -2.399429 8 Br s + 67 -1.246773 3 Br s 211 -1.246773 6 Br s + 13 -1.164696 1 C py 44 1.164696 2 C py + + Vector 190 Occ=0.000000D+00 E= 1.083603D+00 Symmetry=eg + MO Center= -5.2D-14, -1.2D-13, -3.9D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.970145 5 Br s 260 2.970145 7 Br s + 13 2.936191 1 C py 44 -2.936191 2 C py + 116 -1.784358 4 Br s 308 -1.784358 8 Br s + 163 -1.349027 5 Br s 259 -1.349027 7 Br s + 68 -1.185787 3 Br s 212 -1.185787 6 Br s + + Vector 191 Occ=0.000000D+00 E= 1.249395D+00 Symmetry=a1g + MO Center= -6.1D-13, -1.5D-13, -1.5D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.010071 1 C s 36 1.010071 2 C s + 68 -0.771861 3 Br s 116 -0.771861 4 Br s + 164 -0.771861 5 Br s 212 -0.771861 6 Br s + 260 -0.771861 7 Br s 308 -0.771861 8 Br s + 4 0.717769 1 C s 35 0.717769 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.271017D+00 Symmetry=eg + MO Center= -2.0D-12, -5.4D-13, -1.7D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.744177 1 C px 40 -0.744177 2 C px + 116 -0.570852 4 Br s 308 -0.570852 8 Br s + 95 -0.509504 3 Br d -1 239 -0.509504 6 Br d -1 + 68 0.502716 3 Br s 212 0.502716 6 Br s + 193 0.470267 5 Br d 1 289 0.470267 7 Br d 1 + + Vector 193 Occ=0.000000D+00 E= 1.271017D+00 Symmetry=eg + MO Center= -1.2D-12, -1.9D-12, -6.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.744177 1 C py 41 -0.744177 2 C py + 164 0.619825 5 Br s 260 0.619825 7 Br s + 97 0.506801 3 Br d 1 241 0.506801 6 Br d 1 + 191 0.487880 5 Br d -1 287 0.487880 7 Br d -1 + 196 -0.451808 5 Br d -1 292 -0.451808 7 Br d -1 + + Vector 194 Occ=0.000000D+00 E= 1.282110D+00 Symmetry=a2u + MO Center= -2.9D-13, 1.4D-12, 4.2D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.510396 1 C s 35 -2.510396 2 C s + 5 -1.339425 1 C s 36 1.339425 2 C s + 11 -1.242541 1 C pz 42 -1.242541 2 C pz + 14 0.719885 1 C pz 45 0.719885 2 C pz + 22 0.619720 1 C d 0 53 -0.619720 2 C d 0 + + Vector 195 Occ=0.000000D+00 E= 1.282132D+00 Symmetry=a1u + MO Center= -4.2D-13, -2.3D-13, -9.1D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.419449 3 Br d 2 242 -0.419449 6 Br d 2 + 143 0.378423 4 Br d -1 193 -0.378423 5 Br d 1 + 289 0.378423 7 Br d 1 335 -0.378423 8 Br d -1 + 142 0.363253 4 Br d -2 190 -0.363253 5 Br d -2 + 286 0.363253 7 Br d -2 334 -0.363253 8 Br d -2 + + Vector 196 Occ=0.000000D+00 E= 1.300275D+00 Symmetry=eu + MO Center= -4.7D-13, 6.2D-14, -6.1D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.720344 5 Br s 260 -0.720344 7 Br s + 13 0.695565 1 C py 44 0.695565 2 C py + 116 -0.679616 4 Br s 308 0.679616 8 Br s + 12 0.628830 1 C px 43 0.628830 2 C px + 192 -0.455554 5 Br d 0 288 0.455554 7 Br d 0 + + Vector 197 Occ=0.000000D+00 E= 1.300275D+00 Symmetry=eu + MO Center= -1.6D-13, -4.5D-14, -4.7D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.808267 3 Br s 212 -0.808267 6 Br s + 12 0.695565 1 C px 43 0.695565 2 C px + 13 -0.628830 1 C py 44 -0.628830 2 C py + 96 -0.511158 3 Br d 0 240 0.511158 6 Br d 0 + 116 -0.439405 4 Br s 308 0.439405 8 Br s + + Vector 198 Occ=0.000000D+00 E= 1.302575D+00 Symmetry=eu + MO Center= -2.9D-11, -9.2D-12, -1.4D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.786701 5 Br s 260 0.786701 7 Br s + 116 0.742257 4 Br s 308 -0.742257 8 Br s + 10 -0.559839 1 C py 41 -0.559839 2 C py + 9 -0.506169 1 C px 40 -0.506169 2 C px + 196 0.477126 5 Br d -1 292 -0.477126 7 Br d -1 + + Vector 199 Occ=0.000000D+00 E= 1.302575D+00 Symmetry=eu + MO Center= -2.7D-11, -2.3D-11, -8.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.882745 3 Br s 212 -0.882745 6 Br s + 9 0.559839 1 C px 40 0.559839 2 C px + 10 -0.506169 1 C py 41 -0.506169 2 C py + 116 -0.479862 4 Br s 308 0.479862 8 Br s + 190 0.422801 5 Br d -2 286 -0.422801 7 Br d -2 + + Vector 200 Occ=0.000000D+00 E= 1.302612D+00 Symmetry=eg + MO Center= 3.0D-11, 2.2D-11, 4.9D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.907787 1 C px 43 -0.907787 2 C px + 116 -0.664366 4 Br s 308 -0.664366 8 Br s + 68 0.502433 3 Br s 212 0.502433 6 Br s + 146 -0.486124 4 Br d 2 338 -0.486124 8 Br d 2 + 193 0.423707 5 Br d 1 289 0.423707 7 Br d 1 + + Vector 201 Occ=0.000000D+00 E= 1.302612D+00 Symmetry=eg + MO Center= 2.6D-11, 9.7D-12, -2.6D-11, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.907787 1 C py 44 -0.907787 2 C py + 164 0.673652 5 Br s 260 0.673652 7 Br s + 194 -0.491342 5 Br d 2 290 -0.491342 7 Br d 2 + 68 -0.477065 3 Br s 212 -0.477065 6 Br s + 143 -0.415811 4 Br d -1 335 -0.415811 8 Br d -1 + + Vector 202 Occ=0.000000D+00 E= 1.324143D+00 Symmetry=a2g + MO Center= 7.3D-13, 1.2D-13, 7.9D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.545270 3 Br d 2 242 0.545270 6 Br d 2 + 103 -0.513064 3 Br d 2 247 -0.513064 6 Br d 2 + 142 0.472218 4 Br d -2 190 -0.472218 5 Br d -2 + 286 -0.472218 7 Br d -2 334 0.472218 8 Br d -2 + 147 -0.444326 4 Br d -2 195 0.444326 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.326215D+00 Symmetry=a1g + MO Center= -6.2D-15, 7.7D-14, -3.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.267580 1 C s 5 -1.262256 1 C s + 35 1.267580 2 C s 36 -1.262256 2 C s + 3 -0.658407 1 C s 34 -0.658407 2 C s + 68 0.463910 3 Br s 116 0.463910 4 Br s + 164 0.463910 5 Br s 212 0.463910 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333416D+00 Symmetry=eg + MO Center= -7.7D-13, 1.1D-13, 6.0D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.703052 1 C px 43 -0.703052 2 C px + 68 0.664176 3 Br s 212 0.664176 6 Br s + 116 -0.478782 4 Br s 308 -0.478782 8 Br s + 9 0.463981 1 C px 40 -0.463981 2 C px + 13 -0.417318 1 C py 44 0.417318 2 C py + + Vector 205 Occ=0.000000D+00 E= 1.333416D+00 Symmetry=eg + MO Center= -1.3D-12, 5.9D-14, 7.3D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.703052 1 C py 44 -0.703052 2 C py + 164 0.659887 5 Br s 260 0.659887 7 Br s + 116 -0.490499 4 Br s 308 -0.490499 8 Br s + 10 0.463981 1 C py 41 -0.463981 2 C py + 98 0.428139 3 Br d 2 196 -0.429469 5 Br d -1 + + Vector 206 Occ=0.000000D+00 E= 1.343067D+00 Symmetry=a1g + MO Center= -1.1D-12, -4.8D-13, 1.8D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.478669 3 Br d 0 144 -0.478669 4 Br d 0 + 192 -0.478669 5 Br d 0 240 -0.478669 6 Br d 0 + 288 -0.478669 7 Br d 0 336 -0.478669 8 Br d 0 + 5 0.470757 1 C s 36 0.470757 2 C s + 14 0.398309 1 C pz 45 -0.398309 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347744D+00 Symmetry=eg + MO Center= -7.1D-12, -1.3D-12, -2.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.678117 1 C px 43 -0.678117 2 C px + 116 -0.535362 4 Br s 308 -0.535362 8 Br s + 98 0.397804 3 Br d 2 242 0.397804 6 Br d 2 + 144 0.392817 4 Br d 0 336 0.392817 8 Br d 0 + 103 -0.338074 3 Br d 2 190 0.338240 5 Br d -2 + + Vector 208 Occ=0.000000D+00 E= 1.347744D+00 Symmetry=eg + MO Center= 7.6D-13, -1.3D-12, -1.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.678117 1 C py 44 -0.678117 2 C py + 164 0.495104 5 Br s 260 0.495104 7 Br s + 68 -0.432171 3 Br s 212 -0.432171 6 Br s + 142 -0.410108 4 Br d -2 334 -0.410108 8 Br d -2 + 192 -0.363277 5 Br d 0 288 -0.363277 7 Br d 0 + + Vector 209 Occ=0.000000D+00 E= 1.349022D+00 Symmetry=a2u + MO Center= 6.8D-12, 2.3D-12, 8.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.220940 1 C s 36 -3.220940 2 C s + 4 1.793470 1 C s 35 -1.793470 2 C s + 3 -1.030094 1 C s 34 1.030094 2 C s + 68 -0.984426 3 Br s 116 -0.984426 4 Br s + 164 -0.984426 5 Br s 212 0.984426 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.356978D+00 Symmetry=a1u + MO Center= 2.0D-12, -2.0D-13, -1.3D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.503628 4 Br d -1 193 -0.503628 5 Br d 1 + 289 0.503628 7 Br d 1 335 -0.503628 8 Br d -1 + 98 -0.392344 3 Br d 2 242 0.392344 6 Br d 2 + 95 -0.368681 3 Br d -1 97 0.368681 3 Br d 1 + 239 0.368681 6 Br d -1 241 -0.368681 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369247D+00 Symmetry=eu + MO Center= 1.4D-12, 9.8D-13, 2.0D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.523239 5 Br d 0 288 0.523239 7 Br d 0 + 144 0.493675 4 Br d 0 336 -0.493675 8 Br d 0 + 194 0.392879 5 Br d 2 290 -0.392879 7 Br d 2 + 146 0.383304 4 Br d 2 338 -0.383304 8 Br d 2 + 197 0.379453 5 Br d 0 293 -0.379453 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369247D+00 Symmetry=eu + MO Center= -2.4D-13, -5.8D-13, 1.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.587116 3 Br d 0 240 -0.587116 6 Br d 0 + 94 -0.442983 3 Br d -2 238 0.442983 6 Br d -2 + 101 -0.425777 3 Br d 0 245 0.425777 6 Br d 0 + 99 0.333091 3 Br d -2 243 -0.333091 6 Br d -2 + 144 -0.319161 4 Br d 0 336 0.319161 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.375272D+00 Symmetry=a2g + MO Center= -7.0D-12, -1.9D-12, 1.6D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.514845 4 Br d -1 193 -0.514845 5 Br d 1 + 289 -0.514845 7 Br d 1 335 0.514845 8 Br d -1 + 148 -0.401248 4 Br d -1 198 0.401248 5 Br d 1 + 294 0.401248 7 Br d 1 340 -0.401248 8 Br d -1 + 95 -0.376893 3 Br d -1 97 0.376893 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382209D+00 Symmetry=eu + MO Center= 5.5D-12, 5.4D-12, 3.8D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.678128 5 Br d 1 289 -0.678128 7 Br d 1 + 143 0.638599 4 Br d -1 335 -0.638599 8 Br d -1 + 198 -0.518924 5 Br d 1 294 0.518924 7 Br d 1 + 148 -0.488044 4 Br d -1 340 0.488044 8 Br d -1 + 12 0.275502 1 C px 43 0.275502 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382209D+00 Symmetry=eu + MO Center= 3.8D-12, -2.7D-12, 5.9D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.562549 3 Br d -1 239 -0.562549 6 Br d -1 + 97 -0.559585 3 Br d 1 241 0.559585 6 Br d 1 + 100 -0.433344 3 Br d -1 244 0.433344 6 Br d -1 + 102 0.429539 3 Br d 1 246 -0.429539 6 Br d 1 + 143 0.425693 4 Br d -1 335 -0.425693 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421106D+00 Symmetry=eg + MO Center= 4.5D-14, 7.2D-14, 3.7D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.098348 1 C py 44 -1.098348 2 C py + 12 0.931456 1 C px 43 -0.931456 2 C px + 192 0.483139 5 Br d 0 288 0.483139 7 Br d 0 + 144 -0.439349 4 Br d 0 336 -0.439349 8 Br d 0 + 197 -0.375940 5 Br d 0 293 -0.375940 7 Br d 0 + + Vector 217 Occ=0.000000D+00 E= 1.421106D+00 Symmetry=eg + MO Center= -1.2D-13, -7.0D-14, 2.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.098348 1 C px 43 -1.098348 2 C px + 13 -0.931456 1 C py 44 0.931456 2 C py + 96 0.532598 3 Br d 0 240 0.532598 6 Br d 0 + 101 -0.414425 3 Br d 0 245 -0.414425 6 Br d 0 + 68 0.411797 3 Br s 212 0.411797 6 Br s + + Vector 218 Occ=0.000000D+00 E= 1.446655D+00 Symmetry=a1u + MO Center= -6.1D-14, -5.9D-14, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.278502 3 Br f 2 253 0.278502 6 Br f 2 + 153 0.241190 4 Br f -2 201 -0.241190 5 Br f -2 + 297 -0.241190 7 Br f -2 345 0.241190 8 Br f -2 + 154 0.218790 4 Br f -1 204 -0.218790 5 Br f 1 + 300 -0.218790 7 Br f 1 346 0.218790 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.456898D+00 Symmetry=eu + MO Center= -5.5D-13, -4.5D-13, -5.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.692073 1 C px 43 0.692073 2 C px + 13 -0.625711 1 C py 44 -0.625711 2 C py + 68 0.579305 3 Br s 212 -0.579305 6 Br s + 146 -0.340989 4 Br d 2 338 0.340989 8 Br d 2 + 94 -0.329776 3 Br d -2 238 0.329776 6 Br d -2 + + Vector 220 Occ=0.000000D+00 E= 1.456898D+00 Symmetry=eu + MO Center= -5.5D-13, 1.7D-13, -4.1D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.692073 1 C py 44 0.692073 2 C py + 12 0.625711 1 C px 43 0.625711 2 C px + 164 0.516280 5 Br s 260 -0.516280 7 Br s + 116 -0.487106 4 Br s 308 0.487106 8 Br s + 98 0.441784 3 Br d 2 242 -0.441784 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462767D+00 Symmetry=a2u + MO Center= 8.3D-14, 1.7D-14, 6.3D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.571554 1 C s 36 -3.571554 2 C s + 14 -2.197680 1 C pz 45 -2.197680 2 C pz + 4 1.853068 1 C s 35 -1.853068 2 C s + 11 -1.301197 1 C pz 42 -1.301197 2 C pz + 3 -0.633875 1 C s 22 0.632064 1 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.494081D+00 Symmetry=a1g + MO Center= 1.6D-13, 2.0D-14, 5.5D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.025596 1 C pz 45 -2.025596 2 C pz + 4 2.002381 1 C s 35 2.002381 2 C s + 5 -0.967141 1 C s 36 -0.967141 2 C s + 3 -0.805993 1 C s 34 -0.805993 2 C s + 145 0.489058 4 Br d 1 150 -0.487968 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499322D+00 Symmetry=eg + MO Center= -2.2D-12, 8.4D-13, -1.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.605869 1 C py 44 -0.605869 2 C py + 12 0.345900 1 C px 43 -0.345900 2 C px + 205 0.322178 5 Br f 2 301 -0.322178 7 Br f 2 + 157 0.270536 4 Br f 2 349 -0.270536 8 Br f 2 + 203 -0.257949 5 Br f 0 299 0.257949 7 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.499322D+00 Symmetry=eg + MO Center= -1.4D-12, -1.7D-12, -1.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.605869 1 C px 43 -0.605869 2 C px + 105 0.350935 3 Br f -2 249 -0.350935 6 Br f -2 + 13 -0.345900 1 C py 44 0.345900 2 C py + 107 -0.257281 3 Br f 0 251 0.257281 6 Br f 0 + 153 0.213021 4 Br f -2 345 -0.213021 8 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.509543D+00 Symmetry=eu + MO Center= 7.9D-13, -1.1D-12, 2.4D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.546014 1 C py 44 0.546014 2 C py + 12 0.493694 1 C px 43 0.493694 2 C px + 10 -0.291309 1 C py 41 -0.291309 2 C py + 164 0.292629 5 Br s 260 -0.292629 7 Br s + 203 -0.289980 5 Br f 0 299 -0.289980 7 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.509543D+00 Symmetry=eu + MO Center= -7.8D-13, 1.1D-12, 7.8D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546014 1 C px 43 0.546014 2 C px + 13 -0.493694 1 C py 44 -0.493694 2 C py + 68 0.328358 3 Br s 212 -0.328358 6 Br s + 107 -0.325386 3 Br f 0 251 -0.325386 6 Br f 0 + 9 -0.291309 1 C px 40 -0.291309 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517616D+00 Symmetry=a2g + MO Center= 1.2D-12, 3.0D-13, -2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.292713 3 Br f 2 253 -0.292713 6 Br f 2 + 153 0.253497 4 Br f -2 201 -0.253497 5 Br f -2 + 297 0.253497 7 Br f -2 345 -0.253497 8 Br f -2 + 154 -0.250918 4 Br f -1 204 0.250918 5 Br f 1 + 300 -0.250918 7 Br f 1 346 0.250918 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.521454D+00 Symmetry=a1g + MO Center= 1.0D-12, 3.3D-13, 1.1D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.183786 1 C s 35 3.183786 2 C s + 3 -1.766604 1 C s 34 -1.766604 2 C s + 5 -1.437363 1 C s 36 -1.437363 2 C s + 11 0.332094 1 C pz 42 -0.332094 2 C pz + 123 0.294437 4 Br px 172 -0.294437 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.526517D+00 Symmetry=a2u + MO Center= -2.3D-13, 1.2D-13, -4.5D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.363768 1 C s 36 -7.363768 2 C s + 14 -6.147636 1 C pz 45 -6.147636 2 C pz + 4 2.338546 1 C s 35 -2.338546 2 C s + 11 -1.236692 1 C pz 42 -1.236692 2 C pz + 22 0.824238 1 C d 0 53 -0.824238 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537857D+00 Symmetry=a1u + MO Center= -2.1D-12, -6.8D-13, 2.2D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.312239 4 Br py 174 0.312239 5 Br px + 270 0.312239 7 Br px 319 0.312239 8 Br py + 124 -0.277667 4 Br py 171 -0.277667 5 Br px + 267 -0.277667 7 Br px 316 -0.277667 8 Br py + 154 -0.239735 4 Br f -1 204 0.239735 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.542332D+00 Symmetry=eu + MO Center= 5.8D-13, -6.4D-13, -2.3D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.955561 1 C py 44 0.955561 2 C py + 12 0.864255 1 C px 43 0.864255 2 C px + 164 0.565864 5 Br s 260 -0.565864 7 Br s + 116 -0.534003 4 Br s 308 0.534003 8 Br s + 175 0.519265 5 Br py 271 0.519265 7 Br py + + Vector 232 Occ=0.000000D+00 E= 1.542332D+00 Symmetry=eu + MO Center= -8.3D-13, 7.7D-13, -3.3D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.955561 1 C px 43 0.955561 2 C px + 13 -0.864255 1 C py 44 -0.864255 2 C py + 68 0.635008 3 Br s 212 -0.635008 6 Br s + 78 0.489187 3 Br px 222 0.489187 6 Br px + 79 -0.455671 3 Br py 126 0.453523 4 Br px + + Vector 233 Occ=0.000000D+00 E= 1.547145D+00 Symmetry=eg + MO Center= -1.3D-12, -1.6D-12, -1.9D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.742033 1 C px 43 -0.742033 2 C px + 174 0.455109 5 Br px 270 -0.455109 7 Br px + 171 -0.438100 5 Br px 267 0.438100 7 Br px + 128 0.330841 4 Br pz 320 -0.330841 8 Br pz + 80 -0.312806 3 Br pz 224 0.312806 6 Br pz + + Vector 234 Occ=0.000000D+00 E= 1.547145D+00 Symmetry=eg + MO Center= 2.8D-12, 1.7D-12, 8.6D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.742033 1 C py 44 -0.742033 2 C py + 127 0.401000 4 Br py 319 -0.401000 8 Br py + 124 -0.381030 4 Br py 316 0.381030 8 Br py + 176 -0.371610 5 Br pz 272 0.371610 7 Br pz + 173 0.325278 5 Br pz 269 -0.325278 7 Br pz + + Vector 235 Occ=0.000000D+00 E= 1.556626D+00 Symmetry=eu + MO Center= 2.1D-12, -1.1D-12, 3.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.289078 3 Br py 223 0.289078 6 Br py + 127 0.275149 4 Br py 319 0.275149 8 Br py + 76 -0.270999 3 Br py 220 -0.270999 6 Br py + 78 0.266581 3 Br px 222 0.266581 6 Br px + 13 0.256663 1 C py 44 0.256663 2 C py + + Vector 236 Occ=0.000000D+00 E= 1.556626D+00 Symmetry=eu + MO Center= -4.7D-14, 1.9D-12, 2.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.300835 5 Br px 270 -0.300835 7 Br px + 171 0.288965 5 Br px 267 0.288965 7 Br px + 107 0.274266 3 Br f 0 127 0.274622 4 Br py + 251 0.274266 6 Br f 0 319 0.274622 8 Br py + 124 -0.265257 4 Br py 316 -0.265257 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.567130D+00 Symmetry=a2u + MO Center= 3.3D-13, 4.3D-14, 7.7D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.059825 1 C s 36 -6.059825 2 C s + 14 -3.410657 1 C pz 45 -3.410657 2 C pz + 4 2.135797 1 C s 35 -2.135797 2 C s + 11 -1.395149 1 C pz 42 -1.395149 2 C pz + 22 0.842405 1 C d 0 53 -0.842405 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583702D+00 Symmetry=a1g + MO Center= 3.6D-13, 8.4D-14, 3.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.605201 1 C pz 45 -2.605201 2 C pz + 11 -0.647288 1 C pz 42 0.647288 2 C pz + 150 -0.558312 4 Br d 1 196 -0.558312 5 Br d -1 + 292 -0.558312 7 Br d -1 342 -0.558312 8 Br d 1 + 83 -0.482018 3 Br pz 131 -0.482018 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.604354D+00 Symmetry=eg + MO Center= 3.4D-14, -5.0D-13, -3.3D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.930809 1 C py 44 -0.930809 2 C py + 176 0.775818 5 Br pz 272 -0.775818 7 Br pz + 173 -0.756367 5 Br pz 269 0.756367 7 Br pz + 128 -0.511667 4 Br pz 320 0.511667 8 Br pz + 125 0.498839 4 Br pz 317 -0.498839 8 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.604354D+00 Symmetry=eg + MO Center= -6.0D-13, 2.8D-13, -2.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.930809 1 C px 43 -0.930809 2 C px + 80 0.743330 3 Br pz 224 -0.743330 6 Br pz + 77 -0.724694 3 Br pz 221 0.724694 6 Br pz + 128 -0.600426 4 Br pz 320 0.600426 8 Br pz + 125 0.585373 4 Br pz 317 -0.585373 8 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607252D+00 Symmetry=eu + MO Center= -1.3D-14, -2.3D-13, 2.5D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.536216 1 C py 44 0.536216 2 C py + 12 0.484688 1 C px 43 0.484688 2 C px + 79 -0.385401 3 Br py 223 -0.385401 6 Br py + 10 -0.374173 1 C py 41 -0.374173 2 C py + 78 -0.373858 3 Br px 222 -0.373858 6 Br px + + Vector 242 Occ=0.000000D+00 E= 1.607252D+00 Symmetry=eu + MO Center= -4.1D-13, 2.8D-14, 3.4D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.536216 1 C px 43 0.536216 2 C px + 13 -0.484688 1 C py 44 -0.484688 2 C py + 174 -0.443095 5 Br px 270 -0.443095 7 Br px + 127 0.413261 4 Br py 319 0.413261 8 Br py + 171 0.388112 5 Br px 267 0.388112 7 Br px + + Vector 243 Occ=0.000000D+00 E= 1.611293D+00 Symmetry=eu + MO Center= 6.9D-13, -8.2D-13, -3.1D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.890100 3 Br pz 224 -0.890100 6 Br pz + 77 0.847285 3 Br pz 221 0.847285 6 Br pz + 12 -0.570166 1 C px 43 -0.570166 2 C px + 174 0.564917 5 Br px 270 0.564917 7 Br px + 127 -0.548524 4 Br py 319 -0.548524 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.611293D+00 Symmetry=eu + MO Center= 2.5D-13, 1.0D-12, -2.1D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.793251 5 Br pz 272 0.793251 7 Br pz + 173 -0.755095 5 Br pz 269 -0.755095 7 Br pz + 128 -0.748446 4 Br pz 320 -0.748446 8 Br pz + 125 0.712445 4 Br pz 317 0.712445 8 Br pz + 13 0.570166 1 C py 44 0.570166 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.638617D+00 Symmetry=a2g + MO Center= 2.6D-13, 1.8D-13, 8.3D-14, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.992576 4 Br py 174 0.992576 5 Br px + 270 -0.992576 7 Br px 319 -0.992576 8 Br py + 124 -0.827012 4 Br py 171 -0.827012 5 Br px + 267 0.827012 7 Br px 316 0.827012 8 Br py + 78 -0.726616 3 Br px 79 -0.726616 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646676D+00 Symmetry=eg + MO Center= -2.3D-12, -3.8D-12, 4.8D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.771364 5 Br px 270 -0.771364 7 Br px + 78 0.726118 3 Br px 126 0.723496 4 Br px + 222 -0.726118 6 Br px 318 -0.723496 8 Br px + 171 -0.656781 5 Br px 267 0.656781 7 Br px + 75 -0.601067 3 Br px 219 0.601067 6 Br px + + Vector 247 Occ=0.000000D+00 E= 1.646676D+00 Symmetry=eg + MO Center= -2.7D-12, 1.0D-12, 3.5D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.754534 3 Br py 127 0.757155 4 Br py + 223 -0.754534 6 Br py 319 -0.757155 8 Br py + 175 0.709288 5 Br py 271 -0.709288 7 Br py + 124 -0.639285 4 Br py 316 0.639285 8 Br py + 76 -0.636058 3 Br py 220 0.636058 6 Br py + + Vector 248 Occ=0.000000D+00 E= 1.649560D+00 Symmetry=a1u + MO Center= 4.1D-12, 2.5D-12, -1.1D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962415 4 Br py 174 0.962415 5 Br px + 270 0.962415 7 Br px 319 0.962415 8 Br py + 124 -0.825351 4 Br py 171 -0.825351 5 Br px + 267 -0.825351 7 Br px 316 -0.825351 8 Br py + 78 -0.704536 3 Br px 79 -0.704536 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666597D+00 Symmetry=eg + MO Center= 1.6D-13, -1.2D-13, 1.9D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.803495 1 C py 44 -1.803495 2 C py + 176 -0.851597 5 Br pz 272 0.851597 7 Br pz + 80 0.776786 3 Br pz 224 -0.776786 6 Br pz + 173 0.626171 5 Br pz 269 -0.626171 7 Br pz + 77 -0.571163 3 Br pz 221 0.571163 6 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666597D+00 Symmetry=eg + MO Center= 1.1D-13, -3.1D-14, 2.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.803495 1 C px 43 -1.803495 2 C px + 128 0.940147 4 Br pz 320 -0.940147 8 Br pz + 125 -0.691281 4 Br pz 317 0.691281 8 Br pz + 131 -0.600242 4 Br pz 323 0.600242 8 Br pz + 116 -0.557224 4 Br s 308 -0.557224 8 Br s + + Vector 251 Occ=0.000000D+00 E= 1.702950D+00 Symmetry=eg + MO Center= -5.6D-13, 3.8D-13, -2.3D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.823667 1 C py 44 -0.823667 2 C py + 12 -0.600936 1 C px 43 0.600936 2 C px + 147 0.397033 4 Br d -2 339 0.397033 8 Br d -2 + 68 -0.390942 3 Br s 212 -0.390942 6 Br s + 80 0.385548 3 Br pz 224 -0.385548 6 Br pz + + Vector 252 Occ=0.000000D+00 E= 1.702950D+00 Symmetry=eg + MO Center= 1.7D-13, -3.3D-13, -9.0D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.823667 1 C px 43 -0.823667 2 C px + 13 0.600936 1 C py 44 -0.600936 2 C py + 103 -0.431074 3 Br d 2 247 -0.431074 6 Br d 2 + 98 0.387248 3 Br d 2 242 0.387248 6 Br d 2 + 109 0.383906 3 Br f 2 253 -0.383906 6 Br f 2 + + Vector 253 Occ=0.000000D+00 E= 1.710892D+00 Symmetry=a2g + MO Center= -4.1D-12, -1.2D-12, 2.3D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.500950 4 Br d -1 193 -0.500950 5 Br d 1 + 289 -0.500950 7 Br d 1 335 0.500950 8 Br d -1 + 148 -0.485347 4 Br d -1 198 0.485347 5 Br d 1 + 294 0.485347 7 Br d 1 340 -0.485347 8 Br d -1 + 95 -0.366721 3 Br d -1 97 0.366721 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.712306D+00 Symmetry=a2u + MO Center= 1.0D-13, -7.2D-14, 3.4D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.662818 1 C s 36 -5.662818 2 C s + 14 -2.871072 1 C pz 45 -2.871072 2 C pz + 4 -1.517482 1 C s 35 1.517482 2 C s + 3 0.927382 1 C s 34 -0.927382 2 C s + 22 0.410224 1 C d 0 53 -0.410224 2 C d 0 + + Vector 255 Occ=0.000000D+00 E= 1.716250D+00 Symmetry=eu + MO Center= -8.5D-12, 1.3D-11, 2.0D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.575819 5 Br px 270 -0.575819 7 Br px + 127 0.557505 4 Br py 319 0.557505 8 Br py + 177 0.472584 5 Br px 273 0.472584 7 Br px + 130 -0.455307 4 Br py 322 -0.455307 8 Br py + 171 0.416069 5 Br px 267 0.416069 7 Br px + + Vector 256 Occ=0.000000D+00 E= 1.716250D+00 Symmetry=eu + MO Center= -2.7D-11, -3.3D-11, 1.2D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.491101 5 Br py 271 0.491101 7 Br py + 126 0.480931 4 Br px 172 -0.479867 5 Br py + 268 -0.479867 7 Br py 318 0.480931 8 Br px + 123 -0.464841 4 Br px 315 -0.464841 8 Br px + 78 -0.443049 3 Br px 222 -0.443049 6 Br px + + Vector 257 Occ=0.000000D+00 E= 1.716334D+00 Symmetry=a1g + MO Center= 4.0D-11, 2.1D-11, -4.8D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.872443 1 C pz 45 -0.872443 2 C pz + 80 -0.481921 3 Br pz 128 -0.481921 4 Br pz + 176 -0.481921 5 Br pz 224 0.481921 6 Br pz + 272 0.481921 7 Br pz 320 0.481921 8 Br pz + 77 0.420133 3 Br pz 125 0.420133 4 Br pz + + Vector 258 Occ=0.000000D+00 E= 1.759020D+00 Symmetry=a2u + MO Center= 4.6D-13, 8.6D-14, 5.1D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.117948 1 C s 36 -7.117948 2 C s + 4 -3.435477 1 C s 35 3.435477 2 C s + 3 1.691259 1 C s 34 -1.691259 2 C s + 14 -1.613900 1 C pz 45 -1.613900 2 C pz + 68 -0.473277 3 Br s 116 -0.473277 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.769260D+00 Symmetry=eu + MO Center= -5.3D-13, -9.2D-14, -3.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.606610 5 Br py 271 0.606610 7 Br py + 126 0.563713 4 Br px 318 0.563713 8 Br px + 172 -0.540623 5 Br py 268 -0.540623 7 Br py + 164 0.506994 5 Br s 196 -0.508296 5 Br d -1 + 260 -0.506994 7 Br s 292 0.508296 7 Br d -1 + + Vector 260 Occ=0.000000D+00 E= 1.769260D+00 Symmetry=eu + MO Center= -9.7D-16, -6.3D-14, -1.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.568177 3 Br s 212 -0.568177 6 Br s + 78 0.528998 3 Br px 222 0.528998 6 Br px + 79 -0.511565 3 Br py 223 -0.511565 6 Br py + 75 -0.472987 3 Br px 219 -0.472987 6 Br px + 76 0.456597 3 Br py 220 0.456597 6 Br py + + Vector 261 Occ=0.000000D+00 E= 1.801475D+00 Symmetry=eg + MO Center= 4.4D-13, 1.1D-13, 3.2D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.489607 1 C px 43 -3.489607 2 C px + 116 -1.260144 4 Br s 308 -1.260144 8 Br s + 68 1.071812 3 Br s 212 1.071812 6 Br s + 126 0.637353 4 Br px 318 -0.637353 8 Br px + 9 -0.620788 1 C px 40 0.620788 2 C px + + Vector 262 Occ=0.000000D+00 E= 1.801475D+00 Symmetry=eg + MO Center= 8.7D-14, -3.7D-14, 4.5D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.489607 1 C py 44 -3.489607 2 C py + 164 1.346355 5 Br s 260 1.346355 7 Br s + 68 -0.836278 3 Br s 212 -0.836278 6 Br s + 175 0.708565 5 Br py 271 -0.708565 7 Br py + 10 -0.620788 1 C py 41 0.620788 2 C py + + Vector 263 Occ=0.000000D+00 E= 1.854350D+00 Symmetry=a1g + MO Center= 7.4D-14, 1.3D-14, -8.2D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.468023 1 C pz 45 -1.468023 2 C pz + 5 0.846598 1 C s 36 0.846598 2 C s + 3 -0.671379 1 C s 34 -0.671379 2 C s + 68 -0.654307 3 Br s 116 -0.654307 4 Br s + 126 0.652457 4 Br px 164 -0.654307 5 Br s + + Vector 264 Occ=0.000000D+00 E= 1.869293D+00 Symmetry=eg + MO Center= -6.0D-13, -7.0D-13, -3.4D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.894206 1 C px 43 -4.894206 2 C px + 116 -1.815722 4 Br s 308 -1.815722 8 Br s + 68 1.730612 3 Br s 212 1.730612 6 Br s + 13 -1.095751 1 C py 44 1.095751 2 C py + 79 -0.742495 3 Br py 223 0.742495 6 Br py + + Vector 265 Occ=0.000000D+00 E= 1.869293D+00 Symmetry=eg + MO Center= 5.4D-13, 6.2D-13, 1.4D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.894206 1 C py 44 -4.894206 2 C py + 164 2.047477 5 Br s 260 2.047477 7 Br s + 12 1.095751 1 C px 43 -1.095751 2 C px + 68 -1.097446 3 Br s 212 -1.097446 6 Br s + 116 -0.950031 4 Br s 308 -0.950031 8 Br s + + Vector 266 Occ=0.000000D+00 E= 1.872392D+00 Symmetry=a1u + MO Center= 1.7D-13, 9.1D-13, -1.3D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.693900 3 Br d 2 247 -0.693900 6 Br d 2 + 147 0.600935 4 Br d -2 195 -0.600935 5 Br d -2 + 291 0.600935 7 Br d -2 339 -0.600935 8 Br d -2 + 98 -0.591154 3 Br d 2 242 0.591154 6 Br d 2 + 142 -0.511954 4 Br d -2 190 0.511954 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.878475D+00 Symmetry=a2g + MO Center= 1.7D-13, -6.3D-14, 1.3D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.729884 3 Br d 2 247 0.729884 6 Br d 2 + 147 0.632098 4 Br d -2 195 -0.632098 5 Br d -2 + 291 -0.632098 7 Br d -2 339 0.632098 8 Br d -2 + 98 -0.608791 3 Br d 2 242 -0.608791 6 Br d 2 + 142 -0.527228 4 Br d -2 190 0.527228 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.894362D+00 Symmetry=eu + MO Center= 2.4D-13, 1.9D-13, 1.2D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.646641 4 Br s 308 -0.646641 8 Br s + 164 -0.588426 5 Br s 260 0.588426 7 Br s + 126 -0.502270 4 Br px 149 -0.501937 4 Br d 0 + 318 -0.502270 8 Br px 341 0.501937 8 Br d 0 + 197 0.456749 5 Br d 0 293 -0.456749 7 Br d 0 + + Vector 269 Occ=0.000000D+00 E= 1.894362D+00 Symmetry=eu + MO Center= 2.5D-13, 2.4D-13, 1.3D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.713066 3 Br s 212 -0.713066 6 Br s + 101 -0.553498 3 Br d 0 245 0.553498 6 Br d 0 + 80 -0.463663 3 Br pz 224 -0.463663 6 Br pz + 67 -0.445706 3 Br s 79 -0.447839 3 Br py + 96 0.447460 3 Br d 0 211 0.445706 6 Br s + + Vector 270 Occ=0.000000D+00 E= 1.940614D+00 Symmetry=a2u + MO Center= 7.0D-14, -5.8D-13, 3.1D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 13.114422 1 C s 36 -13.114422 2 C s + 4 -2.042437 1 C s 35 2.042437 2 C s + 14 -1.826354 1 C pz 45 -1.826354 2 C pz + 11 -1.611249 1 C pz 42 -1.611249 2 C pz + 68 -1.543405 3 Br s 116 -1.543405 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.980781D+00 Symmetry=eu + MO Center= -2.8D-13, -6.7D-14, 3.2D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.886965 3 Br s 212 -1.886965 6 Br s + 12 1.569881 1 C px 43 1.569881 2 C px + 13 -1.552695 1 C py 44 -1.552695 2 C py + 80 -1.009505 3 Br pz 224 -1.009505 6 Br pz + 116 -0.952477 4 Br s 308 0.952477 8 Br s + + Vector 272 Occ=0.000000D+00 E= 1.980781D+00 Symmetry=eu + MO Center= 1.6D-14, 3.8D-13, 3.9D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.639353 5 Br s 260 -1.639353 7 Br s + 116 -1.628967 4 Br s 308 1.628967 8 Br s + 13 1.569881 1 C py 44 1.569881 2 C py + 12 1.552695 1 C px 43 1.552695 2 C px + 24 0.918661 1 C d 2 55 -0.918661 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.991841D+00 Symmetry=a1g + MO Center= -1.4D-14, -1.0D-13, 2.0D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.596634 1 C s 35 3.596634 2 C s + 5 -2.397476 1 C s 36 -2.397476 2 C s + 3 -1.131182 1 C s 34 -1.131182 2 C s + 11 -0.541044 1 C pz 42 0.541044 2 C pz + 68 0.503668 3 Br s 116 0.503668 4 Br s + + Vector 274 Occ=0.000000D+00 E= 1.992492D+00 Symmetry=eg + MO Center= -1.8D-13, 4.7D-13, 2.9D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.282514 1 C px 43 -1.282514 2 C px + 126 -0.738514 4 Br px 318 0.738514 8 Br px + 23 0.673180 1 C d 1 54 0.673180 2 C d 1 + 78 -0.647978 3 Br px 222 0.647978 6 Br px + 123 0.585816 4 Br px 315 -0.585816 8 Br px + + Vector 275 Occ=0.000000D+00 E= 1.992492D+00 Symmetry=eg + MO Center= 3.8D-13, -1.2D-12, -2.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.282514 1 C py 44 -1.282514 2 C py + 175 -0.781863 5 Br py 271 0.781863 7 Br py + 21 -0.673180 1 C d -1 52 -0.673180 2 C d -1 + 172 0.621228 5 Br py 268 -0.621228 7 Br py + 79 -0.561279 3 Br py 223 0.561279 6 Br py + + Vector 276 Occ=0.000000D+00 E= 2.007489D+00 Symmetry=a2u + MO Center= 9.1D-13, 5.9D-13, -2.1D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 20.425149 1 C s 36 -20.425149 2 C s + 14 -7.782917 1 C pz 45 -7.782917 2 C pz + 4 -4.466195 1 C s 35 4.466195 2 C s + 68 -1.274069 3 Br s 116 -1.274069 4 Br s + 164 -1.274069 5 Br s 212 1.274069 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.193865D+00 Symmetry=eg + MO Center= -8.3D-13, -1.5D-12, 2.8D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.250411 1 C px 43 -5.250411 2 C px + 116 -2.164685 4 Br s 308 -2.164685 8 Br s + 68 1.993012 3 Br s 212 1.993012 6 Br s + 23 -1.170108 1 C d 1 54 -1.170108 2 C d 1 + 13 -1.011957 1 C py 44 1.011957 2 C py + + Vector 278 Occ=0.000000D+00 E= 2.193865D+00 Symmetry=eg + MO Center= 7.4D-14, -7.1D-14, 2.8D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 5.250411 1 C py 44 -5.250411 2 C py + 164 2.400448 5 Br s 260 2.400448 7 Br s + 68 -1.348897 3 Br s 212 -1.348897 6 Br s + 21 1.170108 1 C d -1 52 1.170108 2 C d -1 + 175 1.062444 5 Br py 271 -1.062444 7 Br py + + Vector 279 Occ=0.000000D+00 E= 2.202299D+00 Symmetry=eu + MO Center= 1.2D-12, 1.9D-13, -5.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.823411 1 C py 44 2.823411 2 C py + 12 2.532333 1 C px 43 2.532333 2 C px + 164 2.245244 5 Br s 260 -2.245244 7 Br s + 116 -2.108628 4 Br s 308 2.108628 8 Br s + 176 -1.001383 5 Br pz 272 -1.001383 7 Br pz + + Vector 280 Occ=0.000000D+00 E= 2.202299D+00 Symmetry=eu + MO Center= -3.6D-13, 1.7D-12, -1.5D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.823411 1 C px 43 2.823411 2 C px + 13 -2.532333 1 C py 44 -2.532333 2 C py + 68 2.513709 3 Br s 212 -2.513709 6 Br s + 116 -1.375168 4 Br s 308 1.375168 8 Br s + 164 -1.138541 5 Br s 260 1.138541 7 Br s + + Vector 281 Occ=0.000000D+00 E= 2.271437D+00 Symmetry=a2u + MO Center= -2.3D-13, 5.8D-14, -5.5D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.937824 1 C s 35 -6.937824 2 C s + 3 -2.429071 1 C s 34 2.429071 2 C s + 68 -1.619884 3 Br s 116 -1.619884 4 Br s + 164 -1.619884 5 Br s 212 1.619884 6 Br s + 260 1.619884 7 Br s 308 1.619884 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.278284D+00 Symmetry=a1g + MO Center= 4.7D-13, -2.3D-13, 2.0D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.830099 1 C s 35 4.830099 2 C s + 5 -3.532687 1 C s 36 -3.532687 2 C s + 14 3.299341 1 C pz 45 -3.299341 2 C pz + 3 -1.225947 1 C s 34 -1.225947 2 C s + 80 -1.165716 3 Br pz 128 -1.165716 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507400D+00 Symmetry=a1g + MO Center= -2.6D-14, -6.1D-14, 6.9D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.500239 1 C s 36 2.500239 2 C s + 4 2.290692 1 C s 35 2.290692 2 C s + 68 -2.129342 3 Br s 116 -2.129342 4 Br s + 164 -2.129342 5 Br s 212 -2.129342 6 Br s + 260 -2.129342 7 Br s 308 -2.129342 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.576571D+00 Symmetry=eg + MO Center= 3.1D-13, -6.9D-13, -9.1D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.053144 1 C px 40 -2.053144 2 C px + 68 1.946057 3 Br s 212 1.946057 6 Br s + 116 -1.574839 4 Br s 308 -1.574839 8 Br s + 12 1.126834 1 C px 43 -1.126834 2 C px + 79 -1.080425 3 Br py 223 1.080425 6 Br py + + Vector 285 Occ=0.000000D+00 E= 2.576571D+00 Symmetry=eg + MO Center= 7.7D-14, 1.4D-13, 6.1D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.053144 1 C py 41 -2.053144 2 C py + 164 2.032791 5 Br s 260 2.032791 7 Br s + 175 1.439318 5 Br py 271 -1.439318 7 Br py + 116 -1.337880 4 Br s 308 -1.337880 8 Br s + 13 1.126834 1 C py 44 -1.126834 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.582161D+00 Symmetry=eu + MO Center= -2.2D-13, 5.2D-13, 8.3D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.202931 3 Br s 212 -3.202931 6 Br s + 116 -1.741191 4 Br s 308 1.741191 8 Br s + 12 1.554770 1 C px 43 1.554770 2 C px + 79 -1.493979 3 Br py 223 -1.493979 6 Br py + 78 1.466485 3 Br px 164 -1.461739 5 Br s + + Vector 287 Occ=0.000000D+00 E= 2.582161D+00 Symmetry=eu + MO Center= 1.3D-13, 8.2D-14, 6.2D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.854490 5 Br s 260 2.854490 7 Br s + 116 2.693148 4 Br s 308 -2.693148 8 Br s + 175 -1.847649 5 Br py 271 -1.847649 7 Br py + 126 -1.754508 4 Br px 318 -1.754508 8 Br px + 13 -1.554770 1 C py 44 -1.554770 2 C py + + Vector 288 Occ=0.000000D+00 E= 2.674476D+00 Symmetry=a2u + MO Center= 5.8D-14, -3.2D-14, 1.1D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.931182 1 C s 35 -10.931182 2 C s + 11 -8.070191 1 C pz 42 -8.070191 2 C pz + 5 -5.708835 1 C s 36 5.708835 2 C s + 22 3.271595 1 C d 0 53 -3.271595 2 C d 0 + 3 -2.355822 1 C s 34 2.355822 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.689675D+00 Symmetry=a1g + MO Center= -3.0D-15, -1.3D-14, -1.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.881279 1 C pz 45 -1.881279 2 C pz + 4 1.839580 1 C s 35 1.839580 2 C s + 5 -1.459295 1 C s 36 -1.459295 2 C s + 17 0.566136 1 C d 0 48 0.566136 2 C d 0 + 3 -0.562392 1 C s 34 -0.562392 2 C s + + Vector 290 Occ=0.000000D+00 E= 2.949018D+00 Symmetry=eu + MO Center= 8.3D-15, 7.5D-14, 1.7D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.657095 3 Br s 212 -2.657095 6 Br s + 116 -1.444453 4 Br s 308 1.444453 8 Br s + 9 1.334030 1 C px 40 1.334030 2 C px + 164 -1.212642 5 Br s 260 1.212642 7 Br s + 10 -1.206086 1 C py 41 -1.206086 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.949018D+00 Symmetry=eu + MO Center= -3.8D-13, -2.5D-14, -4.4D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.368030 5 Br s 260 2.368030 7 Br s + 116 2.234194 4 Br s 308 -2.234194 8 Br s + 175 -1.478525 5 Br py 271 -1.478525 7 Br py + 126 -1.397924 4 Br px 318 -1.397924 8 Br px + 10 -1.334030 1 C py 41 -1.334030 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.963105D+00 Symmetry=a1u + MO Center= 1.4D-14, 4.6D-15, -1.6D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530735 1 C f -3 31 0.530735 1 C f 3 + 56 0.530735 2 C f -3 62 0.530735 2 C f 3 + 103 0.209042 3 Br d 2 247 -0.209042 6 Br d 2 + 147 0.181036 4 Br d -2 195 -0.181036 5 Br d -2 + 291 0.181036 7 Br d -2 339 -0.181036 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.046167D+00 Symmetry=eg + MO Center= 2.5D-13, -8.9D-14, 4.6D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.616465 1 C px 40 -1.616465 2 C px + 116 -1.367656 4 Br s 308 -1.367656 8 Br s + 126 1.076063 4 Br px 318 -1.076063 8 Br px + 68 0.691478 3 Br s 212 0.691478 6 Br s + 164 0.676178 5 Br s 260 0.676178 7 Br s + + Vector 294 Occ=0.000000D+00 E= 3.046167D+00 Symmetry=eg + MO Center= 2.0D-14, 1.3D-13, -1.3D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.616465 1 C py 41 -1.616465 2 C py + 164 1.188841 5 Br s 260 1.188841 7 Br s + 68 -1.180008 3 Br s 212 -1.180008 6 Br s + 175 0.919417 5 Br py 271 -0.919417 7 Br py + 78 -0.724877 3 Br px 222 0.724877 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.132374D+00 Symmetry=a2g + MO Center= 3.1D-15, 2.2D-15, 1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547341 1 C f -3 31 0.547341 1 C f 3 + 56 -0.547341 2 C f -3 62 -0.547341 2 C f 3 + 103 0.237968 3 Br d 2 247 0.237968 6 Br d 2 + 147 0.206086 4 Br d -2 195 -0.206086 5 Br d -2 + 291 -0.206086 7 Br d -2 339 0.206086 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.160936D+00 Symmetry=a2u + MO Center= 4.8D-14, 1.4D-14, -7.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.743975 1 C s 35 -4.743975 2 C s + 5 3.820245 1 C s 36 -3.820245 2 C s + 11 -3.296133 1 C pz 42 -3.296133 2 C pz + 22 2.320095 1 C d 0 53 -2.320095 2 C d 0 + 14 -1.358111 1 C pz 45 -1.358111 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.291606D+00 Symmetry=eu + MO Center= -6.9D-15, -2.5D-14, -6.5D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767276 1 C py 44 0.767276 2 C py + 12 0.693727 1 C px 43 0.693727 2 C px + 30 -0.552740 1 C f 2 61 -0.552740 2 C f 2 + 16 -0.447886 1 C d -1 47 0.447886 2 C d -1 + 18 0.404953 1 C d 1 49 -0.404953 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.291606D+00 Symmetry=eu + MO Center= -8.5D-14, -5.4D-14, -5.2D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767276 1 C px 43 0.767276 2 C px + 13 -0.693727 1 C py 44 -0.693727 2 C py + 26 -0.552740 1 C f -2 57 -0.552740 2 C f -2 + 18 0.447886 1 C d 1 49 -0.447886 2 C d 1 + 68 0.427809 3 Br s 212 -0.427809 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.401307D+00 Symmetry=eg + MO Center= 1.5D-14, -1.1D-13, -4.8D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.256588 1 C d 1 54 1.256588 2 C d 1 + 12 -1.087632 1 C px 43 1.087632 2 C px + 21 1.024181 1 C d -1 52 1.024181 2 C d -1 + 13 0.886474 1 C py 44 -0.886474 2 C py + 9 0.669933 1 C px 40 -0.669933 2 C px + + Vector 300 Occ=0.000000D+00 E= 3.401307D+00 Symmetry=eg + MO Center= -7.9D-14, 8.6D-14, -5.4D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.256588 1 C d -1 52 1.256588 2 C d -1 + 13 1.087632 1 C py 44 -1.087632 2 C py + 23 -1.024181 1 C d 1 54 -1.024181 2 C d 1 + 12 0.886474 1 C px 43 -0.886474 2 C px + 10 -0.669933 1 C py 41 0.669933 2 C py + + Vector 301 Occ=0.000000D+00 E= 3.404893D+00 Symmetry=eu + MO Center= 8.2D-14, -7.4D-14, 5.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993612 1 C d 2 55 -0.993612 2 C d 2 + 19 -0.704937 1 C d 2 50 0.704937 2 C d 2 + 30 -0.406841 1 C f 2 61 -0.406841 2 C f 2 + 21 -0.368370 1 C d -1 52 0.368370 2 C d -1 + 10 -0.342928 1 C py 41 -0.342928 2 C py + + Vector 302 Occ=0.000000D+00 E= 3.404893D+00 Symmetry=eu + MO Center= -5.9D-14, 7.2D-14, 4.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.993612 1 C d -2 51 -0.993612 2 C d -2 + 15 -0.704937 1 C d -2 46 0.704937 2 C d -2 + 26 -0.406841 1 C f -2 57 -0.406841 2 C f -2 + 23 0.368370 1 C d 1 54 -0.368370 2 C d 1 + 9 -0.342928 1 C px 40 -0.342928 2 C px + + Vector 303 Occ=0.000000D+00 E= 3.457673D+00 Symmetry=eg + MO Center= -7.6D-13, 5.6D-13, -1.3D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.114561 3 Br s 212 2.114561 6 Br s + 9 1.780857 1 C px 40 -1.780857 2 C px + 116 -1.580915 4 Br s 308 -1.580915 8 Br s + 20 1.370520 1 C d -2 51 1.370520 2 C d -2 + 126 1.139721 4 Br px 318 -1.139721 8 Br px + + Vector 304 Occ=0.000000D+00 E= 3.457673D+00 Symmetry=eg + MO Center= -6.3D-14, -2.2D-13, 2.8D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.133584 5 Br s 260 2.133584 7 Br s + 10 1.780857 1 C py 41 -1.780857 2 C py + 116 -1.528943 4 Br s 308 -1.528943 8 Br s + 175 1.514960 5 Br py 271 -1.514960 7 Br py + 24 1.370520 1 C d 2 55 1.370520 2 C d 2 + + Vector 305 Occ=0.000000D+00 E= 3.471921D+00 Symmetry=a2u + MO Center= 1.1D-12, -2.4D-13, 1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.028435 1 C pz 42 4.028435 2 C pz + 5 3.612339 1 C s 36 -3.612339 2 C s + 22 -1.953128 1 C d 0 53 1.953128 2 C d 0 + 68 -1.783047 3 Br s 116 -1.783047 4 Br s + 164 -1.783047 5 Br s 212 1.783047 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.597581D+00 Symmetry=a1g + MO Center= 8.0D-14, 6.0D-14, 1.3D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.193418 1 C s 35 2.193418 2 C s + 5 1.642857 1 C s 36 1.642857 2 C s + 68 -1.468399 3 Br s 116 -1.468399 4 Br s + 164 -1.468399 5 Br s 212 -1.468399 6 Br s + 260 -1.468399 7 Br s 308 -1.468399 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.732328D+00 Symmetry=eu + MO Center= -1.4D-14, -9.7D-15, 1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.039807 3 Br s 212 -2.039807 6 Br s + 20 1.494801 1 C d -2 51 -1.494801 2 C d -2 + 116 -1.108908 4 Br s 308 1.108908 8 Br s + 9 1.064682 1 C px 40 1.064682 2 C px + 10 -0.962542 1 C py 41 -0.962542 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.732328D+00 Symmetry=eu + MO Center= 1.6D-14, -7.7D-15, 5.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.817911 5 Br s 260 1.817911 7 Br s + 116 1.715137 4 Br s 308 -1.715137 8 Br s + 24 -1.494801 1 C d 2 55 1.494801 2 C d 2 + 175 -1.130135 5 Br py 271 -1.130135 7 Br py + 10 -1.064682 1 C py 41 -1.064682 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.851992D+00 Symmetry=a1g + MO Center= -9.1D-14, -9.2D-15, -5.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067150 1 C d 0 53 1.067150 2 C d 0 + 17 -0.671908 1 C d 0 48 -0.671908 2 C d 0 + 3 -0.668490 1 C s 34 -0.668490 2 C s + 28 -0.536252 1 C f 0 59 0.536252 2 C f 0 + 8 0.501532 1 C pz 39 -0.501532 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.906282D+00 Symmetry=eg + MO Center= -6.5D-14, -5.8D-14, -4.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.720817 1 C px 43 -1.720817 2 C px + 23 -1.681264 1 C d 1 54 -1.681264 2 C d 1 + 116 -1.204789 4 Br s 308 -1.204789 8 Br s + 29 1.026479 1 C f 1 60 -1.026479 2 C f 1 + 68 0.910405 3 Br s 212 0.910405 6 Br s + + Vector 311 Occ=0.000000D+00 E= 3.906282D+00 Symmetry=eg + MO Center= -4.2D-14, -3.0D-14, 3.4D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.720817 1 C py 44 -1.720817 2 C py + 21 1.681264 1 C d -1 52 1.681264 2 C d -1 + 164 1.221208 5 Br s 260 1.221208 7 Br s + 27 -1.026479 1 C f -1 58 1.026479 2 C f -1 + 68 -0.865549 3 Br s 212 -0.865549 6 Br s + + Vector 312 Occ=0.000000D+00 E= 3.991707D+00 Symmetry=eg + MO Center= -2.6D-12, -5.5D-14, -9.5D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.965138 4 Br d -1 330 0.965138 8 Br d -1 + 143 -0.938437 4 Br d -1 335 -0.938437 8 Br d -1 + 92 -0.876648 3 Br d 1 236 -0.876648 6 Br d 1 + 97 0.852001 3 Br d 1 241 0.852001 6 Br d 1 + 90 0.700157 3 Br d -1 234 0.700157 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.991707D+00 Symmetry=eg + MO Center= -1.4D-12, -2.0D-12, -4.4D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.206307 5 Br d 1 284 1.206307 7 Br d 1 + 193 -1.172763 5 Br d 1 289 -1.172763 7 Br d 1 + 138 0.723661 4 Br d -1 330 0.723661 8 Br d -1 + 143 -0.703355 4 Br d -1 335 -0.703355 8 Br d -1 + 90 -0.570733 3 Br d -1 234 -0.570733 6 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.029342D+00 Symmetry=a1u + MO Center= 2.2D-12, 1.1D-12, -1.4D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.954539 4 Br d -1 188 -0.954539 5 Br d 1 + 284 0.954539 7 Br d 1 330 -0.954539 8 Br d -1 + 143 -0.948000 4 Br d -1 193 0.948000 5 Br d 1 + 289 -0.948000 7 Br d 1 335 0.948000 8 Br d -1 + 90 -0.698771 3 Br d -1 92 0.698771 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038512D+00 Symmetry=eu + MO Center= -6.2D-12, -3.9D-12, -3.4D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.902636 5 Br d 0 288 -0.902636 7 Br d 0 + 187 -0.887214 5 Br d 0 283 0.887214 7 Br d 0 + 144 -0.851681 4 Br d 0 336 0.851681 8 Br d 0 + 139 0.837129 4 Br d 0 331 -0.837129 8 Br d 0 + 189 0.705131 5 Br d 2 194 -0.708023 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038512D+00 Symmetry=eu + MO Center= -2.0D-12, -3.9D-13, -2.2D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.012856 3 Br d 0 240 1.012856 6 Br d 0 + 91 0.995550 3 Br d 0 235 -0.995550 6 Br d 0 + 89 -0.898756 3 Br d -2 94 0.898292 3 Br d -2 + 233 0.898756 6 Br d -2 238 -0.898292 6 Br d -2 + 144 0.550556 4 Br d 0 336 -0.550556 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.054828D+00 Symmetry=a1g + MO Center= 6.0D-12, 3.0D-12, -3.8D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.830668 3 Br d 0 139 -0.830668 4 Br d 0 + 187 -0.830668 5 Br d 0 235 -0.830668 6 Br d 0 + 283 -0.830668 7 Br d 0 331 -0.830668 8 Br d 0 + 96 0.816784 3 Br d 0 144 0.816784 4 Br d 0 + 192 0.816784 5 Br d 0 240 0.816784 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.058437D+00 Symmetry=eg + MO Center= -2.7D-12, 1.6D-12, 6.1D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.777007 4 Br d 2 333 0.777007 8 Br d 2 + 146 -0.763140 4 Br d 2 338 -0.763140 8 Br d 2 + 12 0.746838 1 C px 43 -0.746838 2 C px + 145 -0.692343 4 Br d 1 337 -0.692343 8 Br d 1 + 140 0.680683 4 Br d 1 332 0.680683 8 Br d 1 + + Vector 319 Occ=0.000000D+00 E= 4.058437D+00 Symmetry=eg + MO Center= 2.1D-13, -2.7D-12, -3.9D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 189 0.754767 5 Br d 2 285 0.754767 7 Br d 2 + 13 0.746838 1 C py 44 -0.746838 2 C py + 194 -0.741745 5 Br d 2 290 -0.741745 7 Br d 2 + 191 0.688814 5 Br d -1 287 0.688814 7 Br d -1 + 89 -0.681786 3 Br d -2 233 -0.681786 6 Br d -2 + + Vector 320 Occ=0.000000D+00 E= 4.071816D+00 Symmetry=a2u + MO Center= 5.1D-12, 2.6D-12, 3.8D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.191119 1 C s 36 -9.191119 2 C s + 14 -3.524299 1 C pz 45 -3.524299 2 C pz + 96 -0.824444 3 Br d 0 144 -0.824444 4 Br d 0 + 192 -0.824444 5 Br d 0 240 0.824444 6 Br d 0 + 288 0.824444 7 Br d 0 336 0.824444 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077155D+00 Symmetry=a2g + MO Center= -6.2D-12, -3.3D-12, 1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.863165 4 Br d -1 193 0.863165 5 Br d 1 + 289 0.863165 7 Br d 1 335 -0.863165 8 Br d -1 + 138 0.826946 4 Br d -1 188 -0.826946 5 Br d 1 + 284 -0.826946 7 Br d 1 330 0.826946 8 Br d -1 + 98 0.700783 3 Br d 2 242 0.700783 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.093089D+00 Symmetry=eu + MO Center= 6.0D-12, 5.6D-12, 8.8D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.260606 5 Br d 1 289 1.260606 7 Br d 1 + 188 1.213866 5 Br d 1 284 -1.213866 7 Br d 1 + 143 -1.194754 4 Br d -1 335 1.194754 8 Br d -1 + 138 1.151673 4 Br d -1 330 -1.151673 8 Br d -1 + 198 0.480021 5 Br d 1 294 -0.480021 7 Br d 1 + + Vector 323 Occ=0.000000D+00 E= 4.093089D+00 Symmetry=eu + MO Center= 2.2D-12, -9.3D-13, 4.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.023798 3 Br d 1 241 -1.023798 6 Br d 1 + 95 -1.010272 3 Br d -1 239 1.010272 6 Br d -1 + 92 -0.983291 3 Br d 1 236 0.983291 6 Br d 1 + 90 0.967301 3 Br d -1 234 -0.967301 6 Br d -1 + 143 -0.714166 4 Br d -1 335 0.714166 8 Br d -1 + + Vector 324 Occ=0.000000D+00 E= 4.171651D+00 Symmetry=a1u + MO Center= -1.9D-12, -1.3D-12, -6.9D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.143158 3 Br d 2 242 1.143158 6 Br d 2 + 93 1.044482 3 Br d 2 237 -1.044482 6 Br d 2 + 142 -0.990004 4 Br d -2 190 0.990004 5 Br d -2 + 286 -0.990004 7 Br d -2 334 0.990004 8 Br d -2 + 137 0.904548 4 Br d -2 185 -0.904548 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.218778D+00 Symmetry=eg + MO Center= 1.3D-12, 8.7D-13, -7.4D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.989953 4 Br d -2 334 0.989953 8 Br d -2 + 137 -0.908475 4 Br d -2 329 -0.908475 8 Br d -2 + 96 -0.847427 3 Br d 0 240 -0.847427 6 Br d 0 + 91 0.722612 3 Br d 0 235 0.722612 6 Br d 0 + 13 -0.701153 1 C py 44 0.701153 2 C py + + Vector 326 Occ=0.000000D+00 E= 4.218778D+00 Symmetry=eg + MO Center= -7.7D-13, -2.0D-13, -6.2D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.141198 3 Br d 2 242 -1.141198 6 Br d 2 + 93 1.041358 3 Br d 2 237 1.041358 6 Br d 2 + 144 -0.864358 4 Br d 0 336 -0.864358 8 Br d 0 + 190 -0.812918 5 Br d -2 286 -0.812918 7 Br d -2 + 145 0.799643 4 Br d 1 337 0.799643 8 Br d 1 + + Vector 327 Occ=0.000000D+00 E= 4.230291D+00 Symmetry=eu + MO Center= -3.2D-12, -2.0D-12, 6.4D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796791 1 C px 43 0.796791 2 C px + 96 -0.767770 3 Br d 0 190 0.768040 5 Br d -2 + 240 0.767770 6 Br d 0 286 -0.768040 7 Br d -2 + 13 -0.720328 1 C py 44 -0.720328 2 C py + 142 0.711643 4 Br d -2 185 -0.713050 5 Br d -2 + + Vector 328 Occ=0.000000D+00 E= 4.230291D+00 Symmetry=eu + MO Center= -1.5D-12, -3.2D-13, 7.3D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.062865 3 Br d 2 242 1.062865 6 Br d 2 + 93 0.968713 3 Br d 2 237 -0.968713 6 Br d 2 + 191 -0.835796 5 Br d -1 287 0.835796 7 Br d -1 + 186 0.813003 5 Br d -1 282 -0.813003 7 Br d -1 + 13 -0.796791 1 C py 44 -0.796791 2 C py + + Vector 329 Occ=0.000000D+00 E= 4.254974D+00 Symmetry=a2g + MO Center= 1.4D-12, 7.5D-13, 8.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.007974 3 Br d 2 242 1.007974 6 Br d 2 + 93 -0.888319 3 Br d 2 237 -0.888319 6 Br d 2 + 142 0.872931 4 Br d -2 190 -0.872931 5 Br d -2 + 286 -0.872931 7 Br d -2 334 0.872931 8 Br d -2 + 137 -0.769307 4 Br d -2 185 0.769307 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.273536D+00 Symmetry=a1g + MO Center= 3.4D-13, -7.0D-14, -4.1D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.727674 1 C pz 45 -1.727674 2 C pz + 145 0.859012 4 Br d 1 191 0.859012 5 Br d -1 + 287 0.859012 7 Br d -1 337 0.859012 8 Br d 1 + 140 -0.751048 4 Br d 1 186 -0.751048 5 Br d -1 + 282 -0.751048 7 Br d -1 332 -0.751048 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.294816D+00 Symmetry=a2u + MO Center= -7.8D-13, 5.3D-13, 4.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.426663 1 C pz 45 3.426663 2 C pz + 5 -2.941299 1 C s 36 2.941299 2 C s + 145 1.134789 4 Br d 1 191 1.134789 5 Br d -1 + 287 -1.134789 7 Br d -1 337 -1.134789 8 Br d 1 + 140 -0.991984 4 Br d 1 186 -0.991984 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.317499D+00 Symmetry=eg + MO Center= 1.6D-12, -3.1D-13, -3.5D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.235726 1 C py 44 -1.235726 2 C py + 96 -1.012575 3 Br d 0 240 -1.012575 6 Br d 0 + 142 -0.948008 4 Br d -2 334 -0.948008 8 Br d -2 + 12 -0.918909 1 C px 43 0.918909 2 C px + 91 0.896666 3 Br d 0 235 0.896666 6 Br d 0 + + Vector 333 Occ=0.000000D+00 E= 4.317499D+00 Symmetry=eg + MO Center= 1.1D-12, 6.5D-13, -2.9D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.235726 1 C px 43 -1.235726 2 C px + 98 1.111718 3 Br d 2 242 1.111718 6 Br d 2 + 93 -1.031745 3 Br d 2 237 -1.031745 6 Br d 2 + 144 -0.951360 4 Br d 0 336 -0.951360 8 Br d 0 + 13 0.918909 1 C py 44 -0.918909 2 C py + + Vector 334 Occ=0.000000D+00 E= 4.334501D+00 Symmetry=eu + MO Center= 1.1D-12, 6.4D-13, 3.2D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.938486 5 Br d -2 286 -0.938486 7 Br d -2 + 142 0.907440 4 Br d -2 334 -0.907440 8 Br d -2 + 185 -0.862601 5 Br d -2 281 0.862601 7 Br d -2 + 96 0.857425 3 Br d 0 240 -0.857425 6 Br d 0 + 137 -0.836580 4 Br d -2 329 0.836580 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.334501D+00 Symmetry=eu + MO Center= 7.9D-13, 3.9D-13, 3.3D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.100973 3 Br d 2 242 -1.100973 6 Br d 2 + 93 -0.998791 3 Br d 2 237 0.998791 6 Br d 2 + 192 0.764136 5 Br d 0 288 -0.764136 7 Br d 0 + 144 -0.720968 4 Br d 0 187 -0.722956 5 Br d 0 + 283 0.722956 7 Br d 0 336 0.720968 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.555677D+00 Symmetry=a2u + MO Center= 5.0D-15, 4.9D-14, -1.1D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.649574 1 C s 35 -5.649574 2 C s + 3 -2.087496 1 C s 34 2.087496 2 C s + 5 -1.592301 1 C s 36 1.592301 2 C s + 68 -1.084744 3 Br s 116 -1.084744 4 Br s + 164 -1.084744 5 Br s 212 1.084744 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.633739D+00 Symmetry=eg + MO Center= -3.4D-12, -1.5D-12, -6.7D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.640667 4 Br s 308 2.640667 8 Br s + 12 -1.952848 1 C px 43 1.952848 2 C px + 126 -1.845567 4 Br px 318 1.845567 8 Br px + 164 -1.824684 5 Br s 260 -1.824684 7 Br s + 9 -1.714208 1 C px 40 1.714208 2 C px + + Vector 338 Occ=0.000000D+00 E= 4.633739D+00 Symmetry=eg + MO Center= -1.3D-12, -6.1D-12, 8.4D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.578071 3 Br s 212 2.578071 6 Br s + 164 -1.995698 5 Br s 260 -1.995698 7 Br s + 13 -1.952848 1 C py 44 1.952848 2 C py + 10 -1.714208 1 C py 41 1.714208 2 C py + 94 -1.546303 3 Br d -2 238 -1.546303 6 Br d -2 + + Vector 339 Occ=0.000000D+00 E= 4.657308D+00 Symmetry=eu + MO Center= -9.6D-13, 4.8D-12, 5.4D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.013759 3 Br s 212 -4.013759 6 Br s + 116 -2.178772 4 Br s 308 2.178772 8 Br s + 12 2.038954 1 C px 43 2.038954 2 C px + 13 -1.846799 1 C py 44 -1.846799 2 C py + 164 -1.834986 5 Br s 260 1.834986 7 Br s + + Vector 340 Occ=0.000000D+00 E= 4.657308D+00 Symmetry=eu + MO Center= 3.1D-12, 1.7D-12, 3.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -3.575259 5 Br s 260 3.575259 7 Br s + 116 3.376775 4 Br s 308 -3.376775 8 Br s + 175 -2.150609 5 Br py 271 -2.150609 7 Br py + 13 -2.038954 1 C py 44 -2.038954 2 C py + 126 -2.037237 4 Br px 318 -2.037237 8 Br px + + Vector 341 Occ=0.000000D+00 E= 4.695363D+00 Symmetry=a2u + MO Center= -3.1D-13, 1.1D-14, 1.3D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.061287 1 C s 35 -14.061287 2 C s + 11 -10.475817 1 C pz 42 -10.475817 2 C pz + 22 4.350511 1 C d 0 53 -4.350511 2 C d 0 + 3 -3.029203 1 C s 34 3.029203 2 C s + 5 -2.337563 1 C s 36 2.337563 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.709971D+00 Symmetry=a1g + MO Center= 3.1D-12, 1.1D-12, -1.5D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.863013 1 C s 35 2.863013 2 C s + 5 2.732193 1 C s 36 2.732193 2 C s + 68 -2.291825 3 Br s 116 -2.291825 4 Br s + 164 -2.291825 5 Br s 212 -2.291825 6 Br s + 260 -2.291825 7 Br s 308 -2.291825 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.580515D+00 Symmetry=eg + MO Center= -2.8D-12, 3.2D-12, 5.0D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.811958 3 Br s 210 2.811958 6 Br s + 65 -1.901277 3 Br s 209 -1.901277 6 Br s + 67 -1.861033 3 Br s 211 -1.861033 6 Br s + 68 1.589465 3 Br s 212 1.589465 6 Br s + 114 -1.461283 4 Br s 306 -1.461283 8 Br s + + Vector 344 Occ=0.000000D+00 E= 7.580515D+00 Symmetry=eg + MO Center= -4.9D-13, 5.2D-13, -1.2D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.467157 5 Br s 258 -2.467157 7 Br s + 114 2.403297 4 Br s 306 2.403297 8 Br s + 161 1.668144 5 Br s 257 1.668144 7 Br s + 113 -1.624965 4 Br s 163 1.632835 5 Br s + 259 1.632835 7 Br s 305 -1.624965 8 Br s + + Vector 345 Occ=0.000000D+00 E= 7.606820D+00 Symmetry=a2u + MO Center= 3.1D-12, -2.5D-12, 8.3D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.836906 1 C s 36 -3.836906 2 C s + 66 -1.990379 3 Br s 114 -1.990379 4 Br s + 162 -1.990379 5 Br s 210 1.990379 6 Br s + 258 1.990379 7 Br s 306 1.990379 8 Br s + 4 -1.752833 1 C s 35 1.752833 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.666626D+00 Symmetry=a1g + MO Center= -2.9D-15, 9.2D-16, -6.7D-16, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.643325 1 C s 36 2.643325 2 C s + 66 -2.027685 3 Br s 114 -2.027685 4 Br s + 162 -2.027685 5 Br s 210 -2.027685 6 Br s + 258 -2.027685 7 Br s 306 -2.027685 8 Br s + 67 1.475906 3 Br s 68 -1.473653 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.704266D+00 Symmetry=eu + MO Center= 2.7D-13, -7.7D-13, 1.2D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548354 5 Br s 258 2.548354 7 Br s + 114 2.404343 4 Br s 306 -2.404343 8 Br s + 163 1.757850 5 Br s 259 -1.757850 7 Br s + 161 1.704045 5 Br s 257 -1.704045 7 Br s + 115 -1.658511 4 Br s 307 1.658511 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.704266D+00 Symmetry=eu + MO Center= -4.4D-14, -4.8D-13, -5.3D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859441 3 Br s 210 -2.859441 6 Br s + 67 -1.972437 3 Br s 211 1.972437 6 Br s + 65 -1.912065 3 Br s 209 1.912065 6 Br s + 68 1.661529 3 Br s 212 -1.661529 6 Br s + 114 -1.554437 4 Br s 306 1.554437 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203228D+01 Symmetry=a1g + MO Center= 1.1D-16, 8.8D-17, -5.4D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.297520 1 C s 35 2.297520 2 C s + 3 -1.577054 1 C s 34 -1.577054 2 C s + 2 1.248433 1 C s 33 1.248433 2 C s + 1 -0.984722 1 C s 32 -0.984722 2 C s + 5 -0.569305 1 C s 36 -0.569305 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.212551D+01 Symmetry=a2u + MO Center= 1.1D-16, -1.8D-16, -2.3D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.294005 1 C s 36 3.294005 2 C s + 4 3.047341 1 C s 35 -3.047341 2 C s + 3 -1.708762 1 C s 34 1.708762 2 C s + 2 1.252545 1 C s 33 -1.252545 2 C s + 14 1.021781 1 C pz 45 1.021781 2 C pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 6472.929908963578 -0.000000000000 0.000000000000 - -0.000000000000 6472.929908963578 -0.000000000000 - 0.000000000000 -0.000000000000 5652.424621960374 - + 6474.810158515955 -0.000000000000 -0.000000000000 + -0.000000000000 6474.810158515956 0.000000000000 + -0.000000000000 0.000000000000 5655.382370420161 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 1 1 0 0 0.000000 -0.000000 -0.000000 0.000000 + + 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 -86.624514 -662.192156 -662.192156 1237.759798 - 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 -86.624514 -662.192156 -662.192156 1237.759798 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -89.199130 -844.757696 -844.757696 1600.316261 - - + 1 0 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + + 2 2 0 0 -86.475638 -662.441560 -662.441560 1238.407481 + 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 -86.475638 -662.441560 -662.441560 1238.407481 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -89.050583 -844.771950 -844.771950 1600.493316 + + General Information ------------------- SCF calculation type: DFT @@ -56364,19 +36794,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -56384,12 +36814,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56404,24 +36834,24 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - NWChem DFT Gradient Module -------------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + charge = 0.00 wavefunction = closed shell @@ -56434,27 +36864,27 @@ vdw 4 DOI 10.1002/jcc.21759 atom coordinates gradient x y z x y z - 1 C -0.000000 0.000000 1.468329 -0.000000 0.000000 -0.000055 - 2 C 0.000000 0.000000 -1.468329 0.000000 -0.000000 0.000055 - 3 Br -2.427776 2.427776 2.738130 -0.000039 0.000039 -0.000009 - 4 Br 3.316403 0.888628 2.738130 0.000054 0.000014 -0.000009 - 5 Br -0.888628 -3.316403 2.738130 -0.000014 -0.000054 -0.000009 - 6 Br 2.427776 -2.427776 -2.738130 0.000039 -0.000039 0.000009 - 7 Br 0.888628 3.316403 -2.738130 0.000014 0.000054 0.000009 - 8 Br -3.316403 -0.888628 -2.738130 -0.000054 -0.000014 0.000009 - + 1 C 0.000000 -0.000000 1.468620 0.000000 0.000000 -0.000003 + 2 C -0.000000 0.000000 -1.468620 0.000000 0.000000 0.000003 + 3 Br -2.428411 2.428411 2.738275 -0.000027 0.000027 0.000014 + 4 Br 3.317271 0.888860 2.738275 0.000036 0.000010 0.000014 + 5 Br -0.888860 -3.317271 2.738275 -0.000010 -0.000036 0.000014 + 6 Br 2.428411 -2.428411 -2.738275 0.000027 -0.000027 -0.000014 + 7 Br 0.888860 3.317271 -2.738275 0.000010 0.000036 -0.000014 + 8 Br -3.317271 -0.888860 -2.738275 -0.000036 -0.000010 -0.000014 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 3.27 | + | CPU | 0.02 | 104.80 | ---------------------------------------- - | WALL | 0.02 | 3.27 | + | WALL | 0.02 | 104.80 | ---------------------------------------- - no constraints, skipping 0.000000000000000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -15528.35054667 -1.4D-05 0.00008 0.00003 0.00437 0.00795 196.0 +@ 3 -15528.03123833 -2.0D-05 0.00004 0.00002 0.00249 0.00610 1772.0 ok ok @@ -56463,143 +36893,143 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.55401 -0.00008 - 2 Stretch 1 3 1.93715 0.00005 - 3 Stretch 1 4 1.93715 0.00005 - 4 Stretch 1 5 1.93715 0.00005 - 5 Stretch 2 6 1.93715 0.00005 - 6 Stretch 2 7 1.93715 0.00005 - 7 Stretch 2 8 1.93715 0.00005 - 8 Bend 1 2 6 110.29633 -0.00003 - 9 Bend 1 2 7 110.29633 -0.00003 - 10 Bend 1 2 8 110.29633 -0.00003 - 11 Bend 2 1 3 110.29633 -0.00003 - 12 Bend 2 1 4 110.29633 -0.00003 - 13 Bend 2 1 5 110.29633 -0.00003 - 14 Bend 3 1 4 108.63366 0.00003 - 15 Bend 3 1 5 108.63366 0.00003 - 16 Bend 4 1 5 108.63366 0.00003 - 17 Bend 6 2 7 108.63366 0.00003 - 18 Bend 6 2 8 108.63366 0.00003 - 19 Bend 7 2 8 108.63366 0.00003 - 20 Torsion 3 1 2 6 180.00000 -0.00000 - 21 Torsion 3 1 2 7 60.00000 0.00000 - 22 Torsion 3 1 2 8 -60.00000 0.00000 + 1 Stretch 1 2 1.55432 0.00004 + 2 Stretch 1 3 1.93757 0.00004 + 3 Stretch 1 4 1.93757 0.00004 + 4 Stretch 1 5 1.93757 0.00004 + 5 Stretch 2 6 1.93757 0.00004 + 6 Stretch 2 7 1.93757 0.00004 + 7 Stretch 2 8 1.93757 0.00004 + 8 Bend 1 2 6 110.28932 0.00000 + 9 Bend 1 2 7 110.28932 0.00000 + 10 Bend 1 2 8 110.28932 0.00000 + 11 Bend 2 1 3 110.28932 0.00000 + 12 Bend 2 1 4 110.28932 0.00000 + 13 Bend 2 1 5 110.28932 0.00000 + 14 Bend 3 1 4 108.64088 -0.00000 + 15 Bend 3 1 5 108.64088 -0.00000 + 16 Bend 4 1 5 108.64088 -0.00000 + 17 Bend 6 2 7 108.64088 -0.00000 + 18 Bend 6 2 8 108.64088 -0.00000 + 19 Bend 7 2 8 108.64088 -0.00000 + 20 Torsion 3 1 2 6 -180.00000 0.00000 + 21 Torsion 3 1 2 7 60.00000 -0.00000 + 22 Torsion 3 1 2 8 -60.00000 -0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 - 24 Torsion 4 1 2 7 -60.00000 0.00000 - 25 Torsion 4 1 2 8 180.00000 0.00000 - 26 Torsion 5 1 2 6 -60.00000 -0.00000 - 27 Torsion 5 1 2 7 180.00000 0.00000 + 24 Torsion 4 1 2 7 -60.00000 -0.00000 + 25 Torsion 4 1 2 8 180.00000 -0.00000 + 26 Torsion 5 1 2 6 -60.00000 0.00000 + 27 Torsion 5 1 2 7 180.00000 -0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 0.00000000 -0.00000000 0.77707799 - 2 C 6.0000 -0.00000000 0.00000000 -0.77707799 - 3 Br 35.0000 -1.28458153 1.28458153 1.44916529 - 4 Br 35.0000 1.75477100 0.47018947 1.44916529 - 5 Br 35.0000 -0.47018947 -1.75477100 1.44916529 - 6 Br 35.0000 1.28458153 -1.28458153 -1.44916529 - 7 Br 35.0000 0.47018947 1.75477100 -1.44916529 - 8 Br 35.0000 -1.75477100 -0.47018947 -1.44916529 - + 1 C 6.0000 0.00000000 -0.00000000 0.77713625 + 2 C 6.0000 -0.00000000 0.00000000 -0.77713625 + 3 Br 35.0000 -1.28499266 1.28499266 1.44897634 + 4 Br 35.0000 1.75533262 0.47033996 1.44897634 + 5 Br 35.0000 -0.47033996 -1.75533262 1.44897634 + 6 Br 35.0000 1.28499266 -1.28499266 -1.44897634 + 7 Br 35.0000 0.47033996 1.75533262 -1.44897634 + 8 Br 35.0000 -1.75533262 -0.47033996 -1.44897634 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.1061477128 + + Effective nuclear repulsion energy (a.u.) 3379.5497212930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55416 - 2 Stretch 1 3 1.93701 - 3 Stretch 1 4 1.93701 - 4 Stretch 1 5 1.93701 - 5 Stretch 2 6 1.93701 - 6 Stretch 2 7 1.93701 - 7 Stretch 2 8 1.93701 - 8 Bend 1 2 6 110.30221 - 9 Bend 1 2 7 110.30221 - 10 Bend 1 2 8 110.30221 - 11 Bend 2 1 3 110.30221 - 12 Bend 2 1 4 110.30221 - 13 Bend 2 1 5 110.30221 - 14 Bend 3 1 4 108.62760 - 15 Bend 3 1 5 108.62760 - 16 Bend 4 1 5 108.62760 - 17 Bend 6 2 7 108.62760 - 18 Bend 6 2 8 108.62760 - 19 Bend 7 2 8 108.62760 - 20 Torsion 3 1 2 6 180.00000 + 1 Stretch 1 2 1.55427 + 2 Stretch 1 3 1.93747 + 3 Stretch 1 4 1.93747 + 4 Stretch 1 5 1.93747 + 5 Stretch 2 6 1.93747 + 6 Stretch 2 7 1.93747 + 7 Stretch 2 8 1.93747 + 8 Bend 1 2 6 110.28939 + 9 Bend 1 2 7 110.28939 + 10 Bend 1 2 8 110.28939 + 11 Bend 2 1 3 110.28939 + 12 Bend 2 1 4 110.28939 + 13 Bend 2 1 5 110.28939 + 14 Bend 3 1 4 108.64081 + 15 Bend 3 1 5 108.64081 + 16 Bend 4 1 5 108.64081 + 17 Bend 6 2 7 108.64081 + 18 Bend 6 2 8 108.64081 + 19 Bend 7 2 8 108.64081 + 20 Torsion 3 1 2 6 -180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -56608,11 +37038,11 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -56626,19 +37056,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -56646,12 +37076,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56666,89 +37096,89 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - 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 0.00000000 -0.00000000 0.77707799 - 2 C 6.0000 -0.00000000 0.00000000 -0.77707799 - 3 Br 35.0000 -1.28458153 1.28458153 1.44916529 - 4 Br 35.0000 1.75477100 0.47018947 1.44916529 - 5 Br 35.0000 -0.47018947 -1.75477100 1.44916529 - 6 Br 35.0000 1.28458153 -1.28458153 -1.44916529 - 7 Br 35.0000 0.47018947 1.75477100 -1.44916529 - 8 Br 35.0000 -1.75477100 -0.47018947 -1.44916529 - + 1 C 6.0000 0.00000000 -0.00000000 0.77713625 + 2 C 6.0000 -0.00000000 0.00000000 -0.77713625 + 3 Br 35.0000 -1.28499266 1.28499266 1.44897634 + 4 Br 35.0000 1.75533262 0.47033996 1.44897634 + 5 Br 35.0000 -0.47033996 -1.75533262 1.44897634 + 6 Br 35.0000 1.28499266 -1.28499266 -1.44897634 + 7 Br 35.0000 0.47033996 1.75533262 -1.44897634 + 8 Br 35.0000 -1.75533262 -0.47033996 -1.44897634 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.1061477128 + + Effective nuclear repulsion energy (a.u.) 3379.5497212930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55416 - 2 Stretch 1 3 1.93701 - 3 Stretch 1 4 1.93701 - 4 Stretch 1 5 1.93701 - 5 Stretch 2 6 1.93701 - 6 Stretch 2 7 1.93701 - 7 Stretch 2 8 1.93701 - 8 Bend 1 2 6 110.30221 - 9 Bend 1 2 7 110.30221 - 10 Bend 1 2 8 110.30221 - 11 Bend 2 1 3 110.30221 - 12 Bend 2 1 4 110.30221 - 13 Bend 2 1 5 110.30221 - 14 Bend 3 1 4 108.62760 - 15 Bend 3 1 5 108.62760 - 16 Bend 4 1 5 108.62760 - 17 Bend 6 2 7 108.62760 - 18 Bend 6 2 8 108.62760 - 19 Bend 7 2 8 108.62760 - 20 Torsion 3 1 2 6 180.00000 + 1 Stretch 1 2 1.55427 + 2 Stretch 1 3 1.93747 + 3 Stretch 1 4 1.93747 + 4 Stretch 1 5 1.93747 + 5 Stretch 2 6 1.93747 + 6 Stretch 2 7 1.93747 + 7 Stretch 2 8 1.93747 + 8 Bend 1 2 6 110.28939 + 9 Bend 1 2 7 110.28939 + 10 Bend 1 2 8 110.28939 + 11 Bend 2 1 3 110.28939 + 12 Bend 2 1 4 110.28939 + 13 Bend 2 1 5 110.28939 + 14 Bend 3 1 4 108.64081 + 15 Bend 3 1 5 108.64081 + 16 Bend 4 1 5 108.64081 + 17 Bend 6 2 7 108.64081 + 18 Bend 6 2 8 108.64081 + 19 Bend 7 2 8 108.64081 + 20 Torsion 3 1 2 6 -180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -56757,7 +37187,7 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - + Dispersion Parameters --------------------- @@ -56766,42 +37196,42 @@ vdw 4 DOI 10.1002/jcc.21759 s8 scale factor : 0.725700000000 a1 parameter : 0.207600000000 a2 parameter : 6.375000000000 - vdW contrib : -0.016770973066 + vdW contrib : -0.016768711129 Loading old vectors from job with title : vdw 4 DOI 10.1002/jcc.21759 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - - 1 eu 2 eu 3 eg 4 eg 5 a2u - 6 a1g 7 eg 8 eg 9 eu 10 eu - 11 a2u 12 a1g 13 a2u 14 a1g 15 eg - 16 eg 17 eu 18 eu 19 a1g 20 a2u - 21 eg 22 eg 23 eu 24 eu 25 eu - 26 eu 27 eg 28 eg 29 a2g 30 a1u - 31 a1g 32 a2u 33 eg 34 eg 35 eu - 36 eu 37 a2u 38 a1g 39 eg 40 eg - 41 eu 42 eu 43 a2u 44 a1g 45 eg - 46 eg 47 eu 48 eu 49 a2u 50 a1g + + 1 eu 2 eu 3 a1g 4 a2u 5 eg + 6 eg 7 eu 8 eu 9 a1g 10 a2u + 11 eg 12 eg 13 a1g 14 eu 15 eu + 16 a2u 17 eg 18 eg 19 a1g 20 eu + 21 eu 22 eg 23 eg 24 a2u 25 eg + 26 eg 27 eu 28 eu 29 a2g 30 a1u + 31 a1g 32 a2u 33 eu 34 eu 35 a1g + 36 eg 37 eg 38 a2u 39 eu 40 eu + 41 eg 42 eg 43 a1g 44 a2u 45 eu + 46 eu 47 eg 48 eg 49 a1g 50 a2u 51 a2g 52 a1u 53 eu 54 eu 55 eg - 56 eg 57 a1g 58 a2u 59 eu 60 eu - 61 eg 62 eg 63 a1g 64 a2u 65 eu + 56 eg 57 a1g 58 a2u 59 eg 60 eg + 61 eu 62 eu 63 a1g 64 a2u 65 eu 66 eu 67 eg 68 eg 69 eu 70 eu 71 eg 72 eg 73 a1u 74 a2g 75 eu - 76 eu 77 eg 78 eg 79 a2g 80 a1u - 81 a2u 82 eg 83 eg 84 a1g 85 eu - 86 eu 87 a1g 88 a2u 89 eu 90 eu + 76 eu 77 eg 78 eg 79 a1u 80 a2g + 81 a2u 82 a1g 83 eu 84 eu 85 eg + 86 eg 87 a1g 88 a2u 89 eu 90 eu 91 eg 92 eg 93 a1g 94 a2u 95 a1g 96 eu 97 eu 98 eg 99 eg 100 eg 101 eg 102 a1g 103 a2u 104 eu 105 eu @@ -56809,60 +37239,42 @@ vdw 4 DOI 10.1002/jcc.21759 111 a2g 112 a1g 113 a2u 114 eu 115 eu 116 eg 117 eg 118 a2u 119 a1g 120 eu 121 eu - - Time after variat. SCF: 196.4 - Time prior to 1st pass: 196.4 - Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.000 + Time after variat. SCF: 1773.3 + Time prior to 1st pass: 1773.3 + + Grid_pts file = ./dft_c2br6_vdw4.nw.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 2 Max. recs in file = 8171372 + Max. records in memory = 38 Max. recs in file = 506625431 - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.17 26171294 - Stack Space remaining (MW): 26.21 26211388 + Heap Space remaining (MW): 18.02 18022635 + Stack Space remaining (MW): 52.19 52193820 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -15528.3505480227 -1.89D+04 5.32D-06 5.48D-06 199.9 - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 2 -15528.3505449429 3.08D-06 3.85D-06 3.23D-05 203.3 - - !! scf_movecs_sym_adapt: 11 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 3 -15528.3505486417 -3.70D-06 2.25D-07 2.14D-08 206.9 - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 4 -15528.3505486434 -1.69D-09 1.25D-07 6.52D-09 210.3 + d= 0,ls=0.0,diis 1 -15528.0312383374 -1.89D+04 8.66D-07 1.64D-07 1794.7 + d= 0,ls=0.0,diis 2 -15528.0312383337 3.68D-09 8.35D-07 1.14D-07 1813.9 - Total DFT energy = -15528.350548643393 - One electron energy = -28353.024365173234 - Coulomb energy = 10010.516101148871 - Exchange-Corr. energy = -565.931661358805 - Nuclear repulsion energy = 3380.106147712843 + Total DFT energy = -15528.031238333744 + One electron energy = -28349.901060956407 + Coulomb energy = 10008.212412675257 + Exchange-Corr. energy = -565.875542634443 + Nuclear repulsion energy = 3379.549721292977 - Dispersion correction = -0.016770973066 + Dispersion correction = -0.016768711129 - Numeric. integr. density = 222.000000382966 + Numeric. integr. density = 222.000000759225 + + Total iterative time = 40.6s - Total iterative time = 13.9s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1g 15.0 15.0 @@ -56871,5833 +37283,3683 @@ vdw 4 DOI 10.1002/jcc.21759 a2u 14.0 14.0 eg 36.0 36.0 eu 36.0 36.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= 5.6D-17, 3.6D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.479700 5 Br s 415 -0.479700 7 Br s - 190 -0.383840 4 Br s 490 0.383840 8 Br s - 115 -0.095861 3 Br s 340 0.095861 6 Br s - 267 0.084316 5 Br s 417 -0.084316 7 Br s - 192 -0.067467 4 Br s 492 0.067467 8 Br s - - Vector 2 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eu - MO Center= 1.1D-16, 1.1D-16, -5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.498565 3 Br s 340 -0.498565 6 Br s - 190 -0.332301 4 Br s 490 0.332301 8 Br s - 265 -0.166265 5 Br s 415 0.166265 7 Br s - 117 0.087632 3 Br s 342 -0.087632 6 Br s - 192 -0.058408 4 Br s 492 0.058408 8 Br s - - Vector 3 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= 5.6D-17, -1.1D-16, 2.2D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 265 0.491253 5 Br s 415 0.491253 7 Br s - 190 -0.356623 4 Br s 490 -0.356623 8 Br s - 115 -0.134630 3 Br s 340 -0.134630 6 Br s - 267 0.086346 5 Br s 417 0.086346 7 Br s - 192 -0.062683 4 Br s 492 -0.062683 8 Br s - - Vector 4 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=eg - MO Center= 6.9D-16, -5.0D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.489521 3 Br s 340 0.489521 6 Br s - 190 -0.361354 4 Br s 490 -0.361354 8 Br s - 265 -0.128167 5 Br s 415 -0.128167 7 Br s - 117 0.086042 3 Br s 342 0.086042 6 Br s - 192 -0.063514 4 Br s 492 -0.063514 8 Br s - - Vector 5 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a2u - MO Center= 2.8D-17, 5.6D-17, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 -0.358996 6 Br s - 415 -0.358996 7 Br s 490 -0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 -0.063100 6 Br s - - Vector 6 Occ=2.000000D+00 E=-4.837766D+02 Symmetry=a1g - MO Center= 2.9D-16, -6.7D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 115 0.358996 3 Br s 190 0.358996 4 Br s - 265 0.358996 5 Br s 340 0.358996 6 Br s - 415 0.358996 7 Br s 490 0.358996 8 Br s - 117 0.063100 3 Br s 192 0.063100 4 Br s - 267 0.063100 5 Br s 342 0.063100 6 Br s - - Vector 7 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eg - MO Center= 0.0D+00, -2.2D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 194 0.324420 4 Br s 494 0.324420 8 Br s - 193 0.236112 4 Br s 493 0.236112 8 Br s - 269 -0.201012 5 Br s 419 -0.201012 7 Br s - 190 -0.158946 4 Br s 490 -0.158946 8 Br s - 268 -0.146296 5 Br s 418 -0.146296 7 Br s - - Vector 8 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eg - MO Center= 2.8D-16, 1.1D-16, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.303358 3 Br s 344 0.303358 6 Br s - 269 -0.258553 5 Br s 419 -0.258553 7 Br s - 118 0.220783 3 Br s 343 0.220783 6 Br s - 268 -0.188174 5 Br s 418 -0.188174 7 Br s - 115 -0.148627 3 Br s 340 -0.148627 6 Br s - - Vector 9 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eu - MO Center= 2.8D-16, 4.3D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 0.309480 5 Br s 419 -0.309480 7 Br s - 194 -0.247495 4 Br s 494 0.247495 8 Br s - 268 0.225249 5 Br s 418 -0.225249 7 Br s - 193 -0.180134 4 Br s 493 0.180134 8 Br s - 265 -0.151631 5 Br s 415 0.151631 7 Br s - - Vector 10 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=eu - MO Center= 1.7D-16, -1.1D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.321569 3 Br s 344 -0.321569 6 Br s - 118 0.234048 3 Br s 343 -0.234048 6 Br s - 194 -0.214465 4 Br s 494 0.214465 8 Br s - 115 -0.157554 3 Br s 340 0.157554 6 Br s - 193 -0.156095 4 Br s 493 0.156095 8 Br s - - Vector 11 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=a2u - MO Center= 2.5D-16, -3.3D-16, -5.6D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231580 3 Br s 194 0.231580 4 Br s - 269 0.231580 5 Br s 344 -0.231580 6 Br s - 419 -0.231580 7 Br s 494 -0.231580 8 Br s - 118 0.168540 3 Br s 193 0.168540 4 Br s - 268 0.168540 5 Br s 343 -0.168540 6 Br s - - Vector 12 Occ=2.000000D+00 E=-6.279291D+01 Symmetry=a1g - MO Center= 1.4D-17, 2.2D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.231590 3 Br s 194 0.231590 4 Br s - 269 0.231590 5 Br s 344 0.231590 6 Br s - 419 0.231590 7 Br s 494 0.231590 8 Br s - 118 0.168536 3 Br s 193 0.168536 4 Br s - 268 0.168536 5 Br s 343 0.168536 6 Br s - - Vector 13 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=a2u - MO Center= -1.4D-16, -6.7D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366955 4 Br px 277 -0.366955 5 Br py - 427 -0.366955 7 Br py 501 0.366955 8 Br px - 126 -0.268630 3 Br px 127 0.268630 3 Br py - 351 -0.268630 6 Br px 352 0.268630 6 Br py - 128 0.147071 3 Br pz 203 0.147071 4 Br pz - - Vector 14 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=a1g - MO Center= -1.5D-16, 2.8D-16, -5.0D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.366955 4 Br px 277 -0.366955 5 Br py - 427 0.366955 7 Br py 501 -0.366955 8 Br px - 126 -0.268630 3 Br px 127 0.268630 3 Br py - 351 0.268630 6 Br px 352 -0.268630 6 Br py - 128 0.147071 3 Br pz 203 0.147071 4 Br pz - - Vector 15 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eg - MO Center= -2.2D-16, 2.8D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.368729 3 Br px 127 -0.368729 3 Br py - 351 -0.368729 6 Br px 352 0.368729 6 Br py - 277 -0.360031 5 Br py 427 0.360031 7 Br py - 128 -0.201875 3 Br pz 353 0.201875 6 Br pz - 201 0.143662 4 Br px 278 0.144296 5 Br pz - - Vector 16 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eg - MO Center= 1.1D-16, 1.7D-16, -2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.498672 4 Br px 501 -0.498672 8 Br px - 277 0.373751 5 Br py 427 -0.373751 7 Br py - 203 0.199862 4 Br pz 503 -0.199862 8 Br pz - 278 -0.149795 5 Br pz 428 0.149795 7 Br pz - 202 0.133619 4 Br py 502 -0.133619 8 Br py - - Vector 17 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eu - MO Center= 1.4D-16, -1.7D-16, -4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.373047 3 Br px 127 -0.373048 3 Br py - 351 0.373047 6 Br px 352 -0.373048 6 Br py - 201 0.339772 4 Br px 501 0.339772 8 Br px - 128 -0.204239 3 Br pz 353 -0.204239 6 Br pz - 277 -0.169820 5 Br py 427 -0.169820 7 Br py - - Vector 18 Occ=2.000000D+00 E=-5.656670D+01 Symmetry=eu - MO Center= -5.6D-17, -4.2D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 277 0.490381 5 Br py 427 0.490381 7 Br py - 201 0.392259 4 Br px 501 0.392259 8 Br px - 278 -0.196539 5 Br pz 428 -0.196539 7 Br pz - 203 0.157213 4 Br pz 503 0.157213 8 Br pz - 276 0.131397 5 Br px 426 0.131397 7 Br px - - Vector 19 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=a1g - MO Center= 2.8D-17, 1.1D-16, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379912 3 Br pz 203 0.379912 4 Br pz - 278 0.379912 5 Br pz 353 -0.379912 6 Br pz - 428 -0.379912 7 Br pz 503 -0.379912 8 Br pz - 201 -0.142065 4 Br px 277 0.142065 5 Br py - 427 -0.142065 7 Br py 501 0.142065 8 Br px - - Vector 20 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=a2u - MO Center= 2.8D-17, -3.9D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.379912 3 Br pz 203 0.379912 4 Br pz - 278 0.379912 5 Br pz 353 0.379912 6 Br pz - 428 0.379912 7 Br pz 503 0.379912 8 Br pz - 201 -0.142064 4 Br px 277 0.142064 5 Br py - 427 0.142064 7 Br py 501 -0.142064 8 Br px - - Vector 21 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eg - MO Center= 1.1D-16, 1.9D-16, 1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 203 0.507365 4 Br pz 503 -0.507365 8 Br pz - 278 -0.406770 5 Br pz 428 0.406770 7 Br pz - 201 -0.189724 4 Br px 501 0.189724 8 Br px - 277 -0.152107 5 Br py 427 0.152107 7 Br py - 128 -0.100595 3 Br pz 353 0.100595 6 Br pz - - Vector 22 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eg - MO Center= -3.3D-16, 4.4D-16, 3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527776 3 Br pz 353 -0.527776 6 Br pz - 278 -0.351005 5 Br pz 428 0.351005 7 Br pz - 203 -0.176770 4 Br pz 503 0.176770 8 Br pz - 126 0.144475 3 Br px 127 -0.144476 3 Br py - 351 -0.144475 6 Br px 352 0.144476 6 Br py - - Vector 23 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eu - MO Center= 4.7D-16, -5.6D-17, -6.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 128 0.527615 3 Br pz 353 0.527615 6 Br pz - 203 -0.351653 4 Br pz 503 -0.351653 8 Br pz - 278 -0.175962 5 Br pz 428 -0.175962 7 Br pz - 126 0.144432 3 Br px 127 -0.144431 3 Br py - 351 0.144432 6 Br px 352 -0.144431 6 Br py - - Vector 24 Occ=2.000000D+00 E=-5.656266D+01 Symmetry=eu - MO Center= 1.7D-16, 6.9D-16, 5.6D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 278 0.507645 5 Br pz 428 0.507645 7 Br pz - 203 -0.406210 4 Br pz 503 -0.406210 8 Br pz - 277 0.189829 5 Br py 427 0.189829 7 Br py - 201 0.151898 4 Br px 501 0.151898 8 Br px - 128 -0.101435 3 Br pz 353 -0.101435 6 Br pz - - Vector 25 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= 1.7D-16, 5.4D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.523803 5 Br px 426 0.523803 7 Br px - 202 -0.424671 4 Br py 502 -0.424671 8 Br py - 277 -0.140352 5 Br py 427 -0.140352 7 Br py - 201 0.113789 4 Br px 501 0.113789 8 Br px - 126 0.072569 3 Br px 127 0.072572 3 Br py - - Vector 26 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eu - MO Center= -1.9D-16, -1.7D-16, -3.3D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 126 0.400872 3 Br px 127 0.400872 3 Br py - 351 0.400872 6 Br px 352 0.400872 6 Br py - 202 0.359652 4 Br py 502 0.359652 8 Br py - 276 0.187949 5 Br px 426 0.187949 7 Br px - 201 -0.096370 4 Br px 501 -0.096370 8 Br px - - Vector 27 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= 8.3D-17, -5.7D-16, 6.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 276 0.540517 5 Br px 426 -0.540517 7 Br px - 202 -0.384942 4 Br py 502 0.384942 8 Br py - 277 -0.144831 5 Br py 427 0.144831 7 Br py - 126 0.113888 3 Br px 127 0.113890 3 Br py - 351 -0.113888 6 Br px 352 -0.113890 6 Br py - - Vector 28 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=eg - MO Center= 1.2D-16, 3.3D-16, -1.1D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.401889 4 Br py 502 -0.401889 8 Br py - 126 0.391145 3 Br px 127 0.391144 3 Br py - 351 -0.391145 6 Br px 352 -0.391144 6 Br py - 276 0.132424 5 Br px 426 -0.132424 7 Br px - 201 -0.107687 4 Br px 501 0.107687 8 Br px - - Vector 29 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a2g - MO Center= 6.9D-17, -5.6D-17, 0.0D+00, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 -0.393506 7 Br px 502 -0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 0.288067 6 Br px 352 0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 30 Occ=2.000000D+00 E=-5.656260D+01 Symmetry=a1u - MO Center= 2.9D-16, 3.9D-16, 2.8D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 202 0.393506 4 Br py 276 0.393506 5 Br px - 426 0.393506 7 Br px 502 0.393506 8 Br py - 126 -0.288067 3 Br px 127 -0.288067 3 Br py - 351 -0.288067 6 Br px 352 -0.288067 6 Br py - 201 -0.105440 4 Br px 277 -0.105440 5 Br py - - Vector 31 Occ=2.000000D+00 E=-1.049441D+01 Symmetry=a1g - MO Center= 8.5D-22, 1.7D-21, -1.8D-17, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390750 1 C s 58 0.390750 2 C s - 3 0.256655 1 C s 60 0.256655 2 C s - 4 0.130525 1 C s 61 0.130525 2 C s - - Vector 32 Occ=2.000000D+00 E=-1.049419D+01 Symmetry=a2u - MO Center= 1.1D-19, 2.2D-19, -1.1D-17, r^2= 6.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.390782 1 C s 58 -0.390782 2 C s - 3 0.256702 1 C s 60 -0.256702 2 C s - 4 0.130539 1 C s 61 -0.130539 2 C s - - Vector 33 Occ=2.000000D+00 E=-8.831171D+00 Symmetry=eg - MO Center= 2.8D-16, -5.6D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.378036 3 Br s 346 0.378036 6 Br s - 122 0.299564 3 Br s 347 0.299564 6 Br s - 271 -0.290812 5 Br s 421 -0.290812 7 Br s - 119 -0.281113 3 Br s 344 -0.281113 6 Br s - 272 -0.230445 5 Br s 422 -0.230445 7 Br s - - Vector 34 Occ=2.000000D+00 E=-8.831171D+00 Symmetry=eg - MO Center= -1.4D-10, 2.2D-10, -3.0D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 196 0.386159 4 Br s 496 0.386159 8 Br s - 197 0.306001 4 Br s 497 0.306001 8 Br s - 194 -0.287153 4 Br s 494 -0.287153 8 Br s - 271 -0.268618 5 Br s 421 -0.268618 7 Br s - 272 -0.212859 5 Br s 422 -0.212859 7 Br s - - Vector 35 Occ=2.000000D+00 E=-8.831171D+00 Symmetry=eu - MO Center= 2.0D-10, -1.6D-10, 3.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 0.374205 5 Br s 421 -0.374205 7 Br s - 196 -0.299434 4 Br s 496 0.299434 8 Br s - 272 0.296184 5 Br s 422 -0.296184 7 Br s - 269 -0.278113 5 Br s 419 0.278113 7 Br s - 197 -0.237002 4 Br s 497 0.237002 8 Br s - - Vector 36 Occ=2.000000D+00 E=-8.831171D+00 Symmetry=eu - MO Center= -5.8D-11, -5.2D-11, -5.7D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.388926 3 Br s 346 -0.388926 6 Br s - 122 0.307835 3 Br s 347 -0.307835 6 Br s - 119 -0.289053 3 Br s 344 0.289053 6 Br s - 196 -0.259217 4 Br s 496 0.259217 8 Br s - 197 -0.205171 4 Br s 497 0.205171 8 Br s - - Vector 37 Occ=2.000000D+00 E=-8.831168D+00 Symmetry=a2u - MO Center= -1.5D-11, -7.9D-12, 5.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279891 3 Br s 196 0.279891 4 Br s - 271 0.279891 5 Br s 346 -0.279891 6 Br s - 421 -0.279891 7 Br s 496 -0.279891 8 Br s - 122 0.221885 3 Br s 197 0.221885 4 Br s - 272 0.221885 5 Br s 347 -0.221885 6 Br s - - Vector 38 Occ=2.000000D+00 E=-8.831167D+00 Symmetry=a1g - MO Center= 1.0D-11, -9.5D-12, -5.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 0.279696 3 Br s 196 0.279696 4 Br s - 271 0.279696 5 Br s 346 0.279696 6 Br s - 421 0.279696 7 Br s 496 0.279696 8 Br s - 122 0.222181 3 Br s 197 0.222181 4 Br s - 272 0.222181 5 Br s 347 0.222181 6 Br s - - Vector 39 Occ=2.000000D+00 E=-6.641547D+00 Symmetry=eg - MO Center= -3.9D-16, 1.4D-16, 5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.288472 4 Br px 280 0.289318 5 Br py - 430 -0.289318 7 Br py 504 -0.288472 8 Br px - 201 -0.181557 4 Br px 277 -0.182089 5 Br py - 427 0.182089 7 Br py 501 0.181557 8 Br px - 207 0.176089 4 Br px 283 0.176605 5 Br py - - Vector 40 Occ=2.000000D+00 E=-6.641547D+00 Symmetry=eg - MO Center= 6.7D-16, -7.2D-16, 4.4D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.244201 3 Br px 130 -0.244201 3 Br py - 354 -0.244201 6 Br px 355 0.244201 6 Br py - 204 0.167523 4 Br px 504 -0.167523 8 Br px - 280 -0.166057 5 Br py 430 0.166057 7 Br py - 126 -0.153695 3 Br px 127 0.153695 3 Br py - - Vector 41 Occ=2.000000D+00 E=-6.641546D+00 Symmetry=eu - MO Center= -7.8D-11, -9.5D-11, -5.6D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 280 0.303669 5 Br py 430 0.303669 7 Br py - 204 0.271411 4 Br px 504 0.271411 8 Br px - 277 -0.191123 5 Br py 427 -0.191123 7 Br py - 283 0.185370 5 Br py 433 0.185370 7 Br py - 201 -0.170820 4 Br px 501 -0.170820 8 Br px - - Vector 42 Occ=2.000000D+00 E=-6.641546D+00 Symmetry=eu - MO Center= 1.7D-16, 4.4D-16, 2.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.243058 3 Br px 130 -0.243058 3 Br py - 354 0.243058 6 Br px 355 -0.243058 6 Br py - 204 0.193949 4 Br px 504 0.193949 8 Br px - 126 -0.152975 3 Br px 127 0.152975 3 Br py - 351 -0.152975 6 Br px 352 0.152975 6 Br py - - Vector 43 Occ=2.000000D+00 E=-6.641545D+00 Symmetry=a2u - MO Center= 2.4D-16, 2.2D-16, -8.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235870 4 Br px 280 -0.235870 5 Br py - 430 -0.235870 7 Br py 504 0.235870 8 Br px - 129 -0.172669 3 Br px 130 0.172669 3 Br py - 354 -0.172669 6 Br px 355 0.172669 6 Br py - 201 -0.148457 4 Br px 277 0.148457 5 Br py - - Vector 44 Occ=2.000000D+00 E=-6.641545D+00 Symmetry=a1g - MO Center= 7.8D-11, 9.5D-11, 8.2D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 204 0.235875 4 Br px 280 -0.235875 5 Br py - 430 0.235875 7 Br py 504 -0.235875 8 Br px - 129 -0.172673 3 Br px 130 0.172673 3 Br py - 354 0.172673 6 Br px 355 -0.172673 6 Br py - 201 -0.148459 4 Br px 277 0.148459 5 Br py - - Vector 45 Occ=2.000000D+00 E=-6.628880D+00 Symmetry=eg - MO Center= 7.8D-10, -1.1D-09, -2.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.345660 3 Br pz 356 -0.345660 6 Br pz - 128 -0.217394 3 Br pz 353 0.217394 6 Br pz - 134 0.210865 3 Br pz 359 -0.210865 6 Br pz - 206 -0.183098 4 Br pz 506 0.183098 8 Br pz - 281 -0.162562 5 Br pz 431 0.162562 7 Br pz - - Vector 46 Occ=2.000000D+00 E=-6.628880D+00 Symmetry=eg - MO Center= -1.1D-16, 3.6D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 -0.305278 5 Br pz 431 0.305278 7 Br pz - 206 0.293422 4 Br pz 506 -0.293422 8 Br pz - 278 0.191997 5 Br pz 428 -0.191997 7 Br pz - 284 -0.186231 5 Br pz 434 0.186231 7 Br pz - 203 -0.184541 4 Br pz 503 0.184541 8 Br pz - - Vector 47 Occ=2.000000D+00 E=-6.628880D+00 Symmetry=eu - MO Center= -7.0D-11, -4.4D-11, 2.1D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 281 0.326789 5 Br pz 431 0.326789 7 Br pz - 206 -0.261491 4 Br pz 506 -0.261491 8 Br pz - 278 -0.205526 5 Br pz 428 -0.205526 7 Br pz - 284 0.199355 5 Br pz 434 0.199355 7 Br pz - 203 0.164459 4 Br pz 503 0.164459 8 Br pz - - Vector 48 Occ=2.000000D+00 E=-6.628880D+00 Symmetry=eu - MO Center= -7.9D-10, 1.3D-09, 2.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.339644 3 Br pz 356 0.339644 6 Br pz - 206 -0.226372 4 Br pz 506 -0.226372 8 Br pz - 128 -0.213611 3 Br pz 353 -0.213611 6 Br pz - 134 0.207196 3 Br pz 359 0.207196 6 Br pz - 203 0.142371 4 Br pz 503 0.142371 8 Br pz - - Vector 49 Occ=2.000000D+00 E=-6.628879D+00 Symmetry=a2u - MO Center= 8.0D-11, -7.5D-11, 1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244568 3 Br pz 206 0.244568 4 Br pz - 281 0.244568 5 Br pz 356 0.244568 6 Br pz - 431 0.244568 7 Br pz 506 0.244568 8 Br pz - 128 -0.153812 3 Br pz 203 -0.153812 4 Br pz - 278 -0.153812 5 Br pz 353 -0.153812 6 Br pz - - Vector 50 Occ=2.000000D+00 E=-6.628878D+00 Symmetry=a1g - MO Center= 1.8D-16, -1.7D-16, -1.6D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 131 0.244560 3 Br pz 206 0.244560 4 Br pz - 281 0.244560 5 Br pz 356 -0.244560 6 Br pz - 431 -0.244560 7 Br pz 506 -0.244560 8 Br pz - 128 -0.153813 3 Br pz 203 -0.153813 4 Br pz - 278 -0.153813 5 Br pz 353 0.153813 6 Br pz - - Vector 51 Occ=2.000000D+00 E=-6.628717D+00 Symmetry=a2g - MO Center= 1.7D-16, 2.8D-16, -5.6D-17, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253363 4 Br py 279 0.253363 5 Br px - 429 -0.253363 7 Br px 505 -0.253363 8 Br py - 129 -0.185475 3 Br px 130 -0.185475 3 Br py - 354 0.185475 6 Br px 355 0.185475 6 Br py - 202 -0.159343 4 Br py 276 -0.159343 5 Br px - - Vector 52 Occ=2.000000D+00 E=-6.628717D+00 Symmetry=a1u - MO Center= -1.6D-10, -7.8D-11, 7.2D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.253356 4 Br py 279 0.253356 5 Br px - 429 0.253356 7 Br px 505 0.253356 8 Br py - 129 -0.185470 3 Br px 130 -0.185470 3 Br py - 354 -0.185470 6 Br px 355 -0.185470 6 Br py - 202 -0.159342 4 Br py 276 -0.159342 5 Br px - - Vector 53 Occ=2.000000D+00 E=-6.628716D+00 Symmetry=eu - MO Center= -3.3D-16, -1.2D-16, -1.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 279 0.348322 5 Br px 429 0.348322 7 Br px - 205 -0.246843 4 Br py 505 -0.246843 8 Br py - 276 -0.219067 5 Br px 426 -0.219067 7 Br px - 282 0.212489 5 Br px 432 0.212489 7 Br px - 202 0.155245 4 Br py 502 0.155245 8 Br py - - Vector 54 Occ=2.000000D+00 E=-6.628716D+00 Symmetry=eu - MO Center= -7.2D-10, -3.7D-10, -3.4D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.259712 4 Br py 505 0.259712 8 Br py - 129 0.251533 3 Br px 130 0.251588 3 Br py - 354 0.251533 6 Br px 355 0.251588 6 Br py - 202 -0.163338 4 Br py 502 -0.163338 8 Br py - 126 -0.158195 3 Br px 127 -0.158228 3 Br py - - Vector 55 Occ=2.000000D+00 E=-6.628716D+00 Symmetry=eg - MO Center= 4.8D-11, -5.5D-11, -2.8D-11, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 129 0.262293 3 Br px 130 0.262292 3 Br py - 354 -0.262293 6 Br px 355 -0.262292 6 Br py - 205 0.179249 4 Br py 279 0.178913 5 Br px - 429 -0.178913 7 Br px 505 -0.179249 8 Br py - 126 -0.164963 3 Br px 127 -0.164963 3 Br py - - Vector 56 Occ=2.000000D+00 E=-6.628716D+00 Symmetry=eg - MO Center= 8.3D-10, 5.0D-10, 3.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 205 0.310238 4 Br py 279 -0.310432 5 Br px - 429 0.310432 7 Br px 505 -0.310238 8 Br py - 202 -0.195117 4 Br py 276 0.195239 5 Br px - 426 -0.195239 7 Br px 502 0.195117 8 Br py - 208 0.189276 4 Br py 282 -0.189395 5 Br px - - Vector 57 Occ=2.000000D+00 E=-2.722806D+00 Symmetry=a1g - MO Center= -4.7D-11, -1.2D-11, -1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263041 3 Br d -2 372 0.263041 6 Br d -2 - 226 -0.227800 4 Br d 2 301 0.227800 5 Br d 2 - 451 0.227800 7 Br d 2 526 -0.227800 8 Br d 2 - 225 0.197497 4 Br d 1 298 0.197497 5 Br d -1 - 448 0.197497 7 Br d -1 525 0.197497 8 Br d 1 - - Vector 58 Occ=2.000000D+00 E=-2.722805D+00 Symmetry=a2u - MO Center= -4.5D-11, -1.2D-11, 1.4D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.263181 3 Br d -2 372 -0.263181 6 Br d -2 - 226 -0.227922 4 Br d 2 301 0.227922 5 Br d 2 - 451 -0.227922 7 Br d 2 526 0.227922 8 Br d 2 - 225 0.197112 4 Br d 1 298 0.197112 5 Br d -1 - 448 -0.197112 7 Br d -1 525 -0.197112 8 Br d 1 - - Vector 59 Occ=2.000000D+00 E=-2.722767D+00 Symmetry=eu - MO Center= -7.4D-10, 4.0D-10, -1.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.304203 5 Br d 2 451 -0.304203 7 Br d 2 - 298 0.264945 5 Br d -1 448 -0.264945 7 Br d -1 - 226 0.243668 4 Br d 2 526 -0.243668 8 Br d 2 - 225 -0.212041 4 Br d 1 525 0.212041 8 Br d 1 - 297 -0.175137 5 Br d -2 447 0.175137 7 Br d -2 - - Vector 60 Occ=2.000000D+00 E=-2.722767D+00 Symmetry=eu - MO Center= -3.2D-08, -6.5D-08, -7.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.364819 3 Br d -2 372 -0.364819 6 Br d -2 - 226 0.210087 4 Br d 2 526 -0.210087 8 Br d 2 - 148 -0.201609 3 Br d -1 150 -0.201495 3 Br d 1 - 373 0.201609 6 Br d -1 375 0.201495 6 Br d 1 - 225 -0.183426 4 Br d 1 525 0.183426 8 Br d 1 - - Vector 61 Occ=2.000000D+00 E=-2.722765D+00 Symmetry=eg - MO Center= 4.7D-08, 1.3D-08, -8.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 301 0.314591 5 Br d 2 451 0.314591 7 Br d 2 - 298 0.274156 5 Br d -1 448 0.274156 7 Br d -1 - 226 0.216644 4 Br d 2 526 0.216644 8 Br d 2 - 225 -0.188486 4 Br d 1 525 -0.188486 8 Br d 1 - 297 -0.181266 5 Br d -2 447 -0.181266 7 Br d -2 - - Vector 62 Occ=2.000000D+00 E=-2.722765D+00 Symmetry=eg - MO Center= -1.4D-08, 5.1D-08, 8.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 147 0.353684 3 Br d -2 372 0.353684 6 Br d -2 - 226 0.237816 4 Br d 2 526 0.237816 8 Br d 2 - 225 -0.207684 4 Br d 1 525 -0.207684 8 Br d 1 - 148 -0.195590 3 Br d -1 150 -0.195380 3 Br d 1 - 373 -0.195590 6 Br d -1 375 -0.195380 6 Br d 1 - - Vector 63 Occ=2.000000D+00 E=-2.719117D+00 Symmetry=a1g - MO Center= -1.2D-08, -2.8D-09, -3.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250493 4 Br d 1 298 0.250493 5 Br d -1 - 448 0.250493 7 Br d -1 525 0.250493 8 Br d 1 - 149 -0.204552 3 Br d 0 224 -0.204552 4 Br d 0 - 299 -0.204552 5 Br d 0 374 -0.204552 6 Br d 0 - 449 -0.204552 7 Br d 0 524 -0.204552 8 Br d 0 - - Vector 64 Occ=2.000000D+00 E=-2.719112D+00 Symmetry=a2u - MO Center= -1.3D-08, -3.5D-09, 3.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.250810 4 Br d 1 298 0.250810 5 Br d -1 - 448 -0.250810 7 Br d -1 525 -0.250810 8 Br d 1 - 149 -0.204421 3 Br d 0 224 -0.204421 4 Br d 0 - 299 -0.204421 5 Br d 0 374 0.204420 6 Br d 0 - 449 0.204420 7 Br d 0 524 0.204421 8 Br d 0 - - Vector 65 Occ=2.000000D+00 E=-2.719103D+00 Symmetry=eu - MO Center= -3.3D-08, 2.7D-08, -5.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.333416 5 Br d -1 448 -0.333416 7 Br d -1 - 299 -0.273730 5 Br d 0 449 0.273730 7 Br d 0 - 225 -0.266355 4 Br d 1 525 0.266355 8 Br d 1 - 224 0.219040 4 Br d 0 524 -0.219040 8 Br d 0 - 301 -0.138345 5 Br d 2 451 0.138345 7 Br d 2 - - Vector 66 Occ=2.000000D+00 E=-2.719103D+00 Symmetry=eu - MO Center= -9.1D-09, -3.5D-08, -3.5D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.284501 3 Br d 0 374 -0.284501 6 Br d 0 - 148 0.253378 3 Br d -1 150 0.254552 3 Br d 1 - 373 -0.253379 6 Br d -1 375 -0.254552 6 Br d 1 - 225 0.232076 4 Br d 1 525 -0.232076 8 Br d 1 - 224 -0.189613 4 Br d 0 524 0.189613 8 Br d 0 - - Vector 67 Occ=2.000000D+00 E=-2.719099D+00 Symmetry=eg - MO Center= 5.1D-08, 2.8D-08, 7.0D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 225 0.321398 4 Br d 1 525 0.321398 8 Br d 1 - 224 -0.262800 4 Br d 0 524 -0.262800 8 Br d 0 - 149 0.236389 3 Br d 0 374 0.236389 6 Br d 0 - 150 0.214940 3 Br d 1 375 0.214940 6 Br d 1 - 148 0.206928 3 Br d -1 373 0.206928 6 Br d -1 - - Vector 68 Occ=2.000000D+00 E=-2.719099D+00 Symmetry=eg - MO Center= 1.6D-08, -1.4D-08, 1.8D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 298 0.351535 5 Br d -1 448 0.351535 7 Br d -1 - 299 -0.288207 5 Br d 0 449 -0.288207 7 Br d 0 - 149 0.166976 3 Br d 0 374 0.166976 6 Br d 0 - 148 0.154666 3 Br d -1 373 0.154666 6 Br d -1 - 225 -0.145464 4 Br d 1 525 -0.145464 8 Br d 1 - - Vector 69 Occ=2.000000D+00 E=-2.718979D+00 Symmetry=eu - MO Center= -5.8D-08, 2.4D-08, -7.3D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.380842 5 Br d -2 447 -0.380842 7 Br d -2 - 222 0.293396 4 Br d -2 522 -0.293396 8 Br d -2 - 301 0.221718 5 Br d 2 451 -0.221718 7 Br d 2 - 226 -0.173516 4 Br d 2 526 0.173516 8 Br d 2 - 300 0.165262 5 Br d 1 450 -0.165262 7 Br d 1 - - Vector 70 Occ=2.000000D+00 E=-2.718979D+00 Symmetry=eu - MO Center= -2.8D-08, -4.6D-08, -6.1D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.451213 3 Br d 2 376 -0.451213 6 Br d 2 - 222 -0.272205 4 Br d -2 522 0.272205 8 Br d -2 - 226 0.152653 4 Br d 2 526 -0.152653 8 Br d 2 - 150 0.124664 3 Br d 1 375 -0.124664 6 Br d 1 - 297 0.123029 5 Br d -2 447 -0.123029 7 Br d -2 - - Vector 71 Occ=2.000000D+00 E=-2.718977D+00 Symmetry=eg - MO Center= 5.6D-08, -3.1D-08, 8.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 297 0.363975 5 Br d -2 447 0.363975 7 Br d -2 - 222 0.318935 4 Br d -2 522 0.318935 8 Br d -2 - 301 0.215061 5 Br d 2 451 0.215061 7 Br d 2 - 226 -0.191394 4 Br d 2 526 -0.191394 8 Br d 2 - 300 0.159794 5 Br d 1 450 0.159794 7 Br d 1 - - Vector 72 Occ=2.000000D+00 E=-2.718977D+00 Symmetry=eg - MO Center= 1.3D-08, 5.0D-08, 4.7D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.458788 3 Br d 2 376 0.458788 6 Br d 2 - 222 -0.241065 4 Br d -2 522 -0.241065 8 Br d -2 - 297 0.165390 5 Br d -2 447 0.165390 7 Br d -2 - 226 0.129308 4 Br d 2 526 0.129308 8 Br d 2 - 150 0.126861 3 Br d 1 375 0.126861 6 Br d 1 - - Vector 73 Occ=2.000000D+00 E=-2.718955D+00 Symmetry=a1u - MO Center= 8.6D-09, 2.1D-09, -1.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326872 3 Br d 2 376 -0.326872 6 Br d 2 - 222 0.283080 4 Br d -2 297 -0.283080 5 Br d -2 - 447 0.283080 7 Br d -2 522 -0.283080 8 Br d -2 - 226 -0.163436 4 Br d 2 301 -0.163436 5 Br d 2 - 451 0.163436 7 Br d 2 526 0.163436 8 Br d 2 - - Vector 74 Occ=2.000000D+00 E=-2.718955D+00 Symmetry=a2g - MO Center= 7.7D-09, 2.1D-09, 1.6D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 151 0.326878 3 Br d 2 376 0.326878 6 Br d 2 - 222 0.283085 4 Br d -2 297 -0.283085 5 Br d -2 - 447 -0.283085 7 Br d -2 522 0.283085 8 Br d -2 - 226 -0.163439 4 Br d 2 301 -0.163439 5 Br d 2 - 451 -0.163439 7 Br d 2 526 -0.163439 8 Br d 2 - - Vector 75 Occ=2.000000D+00 E=-2.708410D+00 Symmetry=eu - MO Center= -1.8D-09, 1.8D-10, -2.0D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.420491 5 Br d 1 450 -0.420491 7 Br d 1 - 223 0.333815 4 Br d -1 523 -0.333815 8 Br d -1 - 297 -0.142702 5 Br d -2 447 0.142702 7 Br d -2 - 298 0.116821 5 Br d -1 448 -0.116821 7 Br d -1 - 222 -0.109526 4 Br d -2 522 0.109526 8 Br d -2 - - Vector 76 Occ=2.000000D+00 E=-2.708410D+00 Symmetry=eu - MO Center= -1.0D-09, -9.2D-10, -1.5D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.321814 3 Br d -1 373 -0.321814 6 Br d -1 - 150 -0.318455 3 Br d 1 375 0.318455 6 Br d 1 - 223 0.295210 4 Br d -1 523 -0.295210 8 Br d -1 - 151 0.175035 3 Br d 2 376 -0.175035 6 Br d 2 - 300 -0.147541 5 Br d 1 450 0.147541 7 Br d 1 - - Vector 77 Occ=2.000000D+00 E=-2.708409D+00 Symmetry=eg - MO Center= 1.3D-09, -9.4D-10, 2.2D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 300 0.402948 5 Br d 1 450 0.402948 7 Br d 1 - 223 0.345664 4 Br d -1 523 0.345664 8 Br d -1 - 297 -0.131030 5 Br d -2 447 -0.131030 7 Br d -2 - 298 0.119552 5 Br d -1 448 0.119552 7 Br d -1 - 225 0.110767 4 Br d 1 525 0.110767 8 Br d 1 - - Vector 78 Occ=2.000000D+00 E=-2.708409D+00 Symmetry=eg - MO Center= 2.1D-10, 1.3D-09, 1.3D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 148 0.322130 3 Br d -1 373 0.322130 6 Br d -1 - 150 -0.316953 3 Br d 1 375 -0.316953 6 Br d 1 - 223 0.272402 4 Br d -1 523 0.272402 8 Br d -1 - 300 -0.176974 5 Br d 1 450 -0.176974 7 Br d 1 - 151 0.174572 3 Br d 2 376 0.174572 6 Br d 2 - - Vector 79 Occ=2.000000D+00 E=-2.708407D+00 Symmetry=a2g - MO Center= 8.2D-10, 2.2D-10, -5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315936 4 Br d -1 300 -0.315936 5 Br d 1 - 450 -0.315936 7 Br d 1 523 0.315936 8 Br d -1 - 148 -0.231281 3 Br d -1 150 0.231281 3 Br d 1 - 373 -0.231281 6 Br d -1 375 0.231281 6 Br d 1 - 151 -0.126570 3 Br d 2 376 -0.126570 6 Br d 2 - - Vector 80 Occ=2.000000D+00 E=-2.708405D+00 Symmetry=a1u - MO Center= -6.7D-10, -8.4D-11, 5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 223 0.315906 4 Br d -1 300 -0.315906 5 Br d 1 - 450 0.315906 7 Br d 1 523 -0.315906 8 Br d -1 - 148 -0.231259 3 Br d -1 150 0.231259 3 Br d 1 - 373 0.231259 6 Br d -1 375 -0.231259 6 Br d 1 - 151 -0.126580 3 Br d 2 376 0.126580 6 Br d 2 - - Vector 81 Occ=2.000000D+00 E=-2.708402D+00 Symmetry=a2u - MO Center= -6.8D-08, -2.0D-08, -4.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263188 3 Br d 0 224 0.263188 4 Br d 0 - 299 0.263188 5 Br d 0 374 -0.263188 6 Br d 0 - 449 -0.263188 7 Br d 0 524 -0.263188 8 Br d 0 - 147 -0.199899 3 Br d -2 372 0.199899 6 Br d -2 - 226 0.173118 4 Br d 2 301 -0.173118 5 Br d 2 - - Vector 82 Occ=2.000000D+00 E=-2.708400D+00 Symmetry=eg - MO Center= 3.7D-08, 4.5D-08, -1.1D-09, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.334720 5 Br d 0 449 0.334720 7 Br d 0 - 224 -0.296800 4 Br d 0 524 -0.296800 8 Br d 0 - 301 -0.226393 5 Br d 2 451 -0.226393 7 Br d 2 - 226 -0.204276 4 Br d 2 526 -0.204276 8 Br d 2 - 298 0.152702 5 Br d -1 448 0.152702 7 Br d -1 - - Vector 83 Occ=2.000000D+00 E=-2.708400D+00 Symmetry=eg - MO Center= 3.1D-08, -2.5D-08, -5.7D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.364608 3 Br d 0 374 0.364608 6 Br d 0 - 147 -0.276722 3 Br d -2 372 -0.276722 6 Br d -2 - 224 -0.215144 4 Br d 0 524 -0.215144 8 Br d 0 - 299 -0.149464 5 Br d 0 449 -0.149464 7 Br d 0 - 226 -0.128723 4 Br d 2 526 -0.128723 8 Br d 2 - - Vector 84 Occ=2.000000D+00 E=-2.708399D+00 Symmetry=a1g - MO Center= -1.7D-09, -5.0D-10, 4.4D-08, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.263212 3 Br d 0 224 0.263212 4 Br d 0 - 299 0.263212 5 Br d 0 374 0.263212 6 Br d 0 - 449 0.263212 7 Br d 0 524 0.263212 8 Br d 0 - 147 -0.199825 3 Br d -2 372 -0.199825 6 Br d -2 - 226 0.173053 4 Br d 2 301 -0.173053 5 Br d 2 - - Vector 85 Occ=2.000000D+00 E=-2.708398D+00 Symmetry=eu - MO Center= 1.5D-09, 7.7D-10, 9.8D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 299 0.350751 5 Br d 0 449 -0.350751 7 Br d 0 - 224 -0.280659 4 Br d 0 524 0.280659 8 Br d 0 - 301 -0.232759 5 Br d 2 451 0.232759 7 Br d 2 - 226 -0.188847 4 Br d 2 526 0.188847 8 Br d 2 - 298 0.153996 5 Br d -1 448 -0.153996 7 Br d -1 - - Vector 86 Occ=2.000000D+00 E=-2.708398D+00 Symmetry=eu - MO Center= 1.2D-09, -3.9D-11, 7.1D-10, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 149 0.364545 3 Br d 0 374 -0.364545 6 Br d 0 - 147 -0.276733 3 Br d -2 372 0.276733 6 Br d -2 - 224 -0.242973 4 Br d 0 524 0.242973 8 Br d 0 - 226 -0.154725 4 Br d 2 526 0.154725 8 Br d 2 - 299 -0.121571 5 Br d 0 449 0.121571 7 Br d 0 - - Vector 87 Occ=2.000000D+00 E=-9.608043D-01 Symmetry=a1g - MO Center= -9.3D-15, -1.1D-14, -2.1D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.228279 1 C s 63 0.228279 2 C s - 124 0.161737 3 Br s 199 0.161737 4 Br s - 274 0.161737 5 Br s 349 0.161737 6 Br s - 424 0.161737 7 Br s 499 0.161737 8 Br s - 5 0.139958 1 C s 62 0.139958 2 C s - - Vector 88 Occ=2.000000D+00 E=-8.865880D-01 Symmetry=a2u - MO Center= 1.2D-16, 5.8D-16, 3.9D-15, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.221865 3 Br s 199 0.221865 4 Br s - 274 0.221865 5 Br s 349 -0.221865 6 Br s - 424 -0.221865 7 Br s 499 -0.221865 8 Br s - 6 0.178056 1 C s 63 -0.178056 2 C s - 122 -0.148265 3 Br s 197 -0.148265 4 Br s - - Vector 89 Occ=2.000000D+00 E=-8.307753D-01 Symmetry=eu - MO Center= 7.4D-15, 1.0D-14, -1.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.348881 5 Br s 424 -0.348881 7 Br s - 199 -0.279043 4 Br s 499 0.279043 8 Br s - 272 -0.230778 5 Br s 422 0.230778 7 Br s - 197 0.184582 4 Br s 497 -0.184582 8 Br s - 271 -0.176060 5 Br s 421 0.176060 7 Br s - - Vector 90 Occ=2.000000D+00 E=-8.307753D-01 Symmetry=eu - MO Center= 8.9D-16, -2.8D-16, 4.4D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.362532 3 Br s 349 -0.362532 6 Br s - 199 -0.241747 4 Br s 499 0.241747 8 Br s - 122 -0.239808 3 Br s 347 0.239808 6 Br s - 121 -0.182949 3 Br s 346 0.182949 6 Br s - 123 0.169268 3 Br s 348 -0.169268 6 Br s - - Vector 91 Occ=2.000000D+00 E=-8.108956D-01 Symmetry=eg - MO Center= 3.9D-16, 1.1D-16, -7.8D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.387878 3 Br s 349 0.387878 6 Br s - 122 -0.257228 3 Br s 347 -0.257228 6 Br s - 199 -0.196702 4 Br s 499 -0.196702 8 Br s - 121 -0.195481 3 Br s 346 -0.195481 6 Br s - 274 -0.191176 5 Br s 424 -0.191176 7 Br s - - Vector 92 Occ=2.000000D+00 E=-8.108956D-01 Symmetry=eg - MO Center= -3.3D-16, -1.5D-16, 3.9D-16, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 -0.337508 5 Br s 424 -0.337508 7 Br s - 199 0.334317 4 Br s 499 0.334317 8 Br s - 272 0.223824 5 Br s 422 0.223824 7 Br s - 197 -0.221708 4 Br s 497 -0.221708 8 Br s - 271 0.170095 5 Br s 421 0.170095 7 Br s - - Vector 93 Occ=2.000000D+00 E=-7.187843D-01 Symmetry=a1g - MO Center= -2.1D-15, -3.7D-15, -1.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.219327 1 C s 63 0.219327 2 C s - 124 -0.202976 3 Br s 199 -0.202976 4 Br s - 274 -0.202976 5 Br s 349 -0.202976 6 Br s - 424 -0.202976 7 Br s 499 -0.202976 8 Br s - 122 0.137005 3 Br s 197 0.137005 4 Br s - - Vector 94 Occ=2.000000D+00 E=-5.923862D-01 Symmetry=a2u - MO Center= -7.4D-15, -9.4D-16, -7.1D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.277481 1 C s 63 -0.277481 2 C s - 124 -0.166846 3 Br s 199 -0.166846 4 Br s - 274 -0.166846 5 Br s 349 0.166846 6 Br s - 424 0.166846 7 Br s 499 0.166846 8 Br s - 7 0.137897 1 C s 64 -0.137897 2 C s - - Vector 95 Occ=2.000000D+00 E=-5.068385D-01 Symmetry=a1g - MO Center= 5.6D-17, 2.2D-16, 5.9D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.174769 1 C pz 70 -0.174769 2 C pz - 10 0.166426 1 C pz 67 -0.166426 2 C pz - 16 0.126485 1 C pz 73 -0.126485 2 C pz - 213 -0.101684 4 Br px 289 0.101684 5 Br py - 439 -0.101684 7 Br py 513 0.101684 8 Br px - - Vector 96 Occ=2.000000D+00 E=-5.018775D-01 Symmetry=eu - MO Center= -1.9D-15, -1.9D-15, -1.8D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 0.136781 3 Br s 349 -0.136781 6 Br s - 11 0.122164 1 C px 68 0.122164 2 C px - 8 0.115837 1 C px 65 0.115837 2 C px - 139 0.101701 3 Br py 364 0.101701 6 Br py - 142 0.099643 3 Br py 367 0.099643 6 Br py - - Vector 97 Occ=2.000000D+00 E=-5.018775D-01 Symmetry=eu - MO Center= 2.5D-15, 3.6D-15, -1.7D-15, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 0.131600 5 Br s 424 -0.131600 7 Br s - 289 -0.128236 5 Br py 439 -0.128236 7 Br py - 292 -0.125387 5 Br py 442 -0.125387 7 Br py - 12 0.122164 1 C py 69 0.122164 2 C py - 9 0.115837 1 C py 66 0.115837 2 C py - - Vector 98 Occ=2.000000D+00 E=-4.385336D-01 Symmetry=eg - MO Center= -2.5D-16, 1.4D-16, 1.1D-16, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 289 0.158918 5 Br py 439 -0.158918 7 Br py - 292 0.145481 5 Br py 442 -0.145481 7 Br py - 138 -0.138940 3 Br px 363 0.138940 6 Br px - 141 -0.136614 3 Br px 366 0.136614 6 Br px - 12 -0.128263 1 C py 69 0.128263 2 C py - - Vector 99 Occ=2.000000D+00 E=-4.385336D-01 Symmetry=eg - MO Center= 1.6D-14, -7.4D-15, 4.8D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 213 -0.151469 4 Br px 513 0.151469 8 Br px - 139 0.142469 3 Br py 364 -0.142469 6 Br py - 142 0.138996 3 Br py 367 -0.138996 6 Br py - 216 -0.138186 4 Br px 516 0.138186 8 Br px - 11 0.128263 1 C px 68 -0.128263 2 C px - - Vector 100 Occ=2.000000D+00 E=-3.629281D-01 Symmetry=eg - MO Center= 1.2D-15, 1.6D-15, 5.6D-16, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.172575 4 Br pz 518 -0.172575 8 Br pz - 215 0.149939 4 Br pz 291 0.149948 5 Br px - 441 -0.149948 7 Br px 515 -0.149939 8 Br pz - 141 0.142056 3 Br px 366 -0.142056 6 Br px - 288 0.133041 5 Br px 438 -0.133041 7 Br px - - Vector 101 Occ=2.000000D+00 E=-3.629281D-01 Symmetry=eg - MO Center= 1.7D-14, -1.5D-14, -4.6D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.173090 4 Br py 517 -0.173090 8 Br py - 143 0.164968 3 Br pz 368 -0.164968 6 Br pz - 214 0.152722 4 Br py 514 -0.152722 8 Br py - 140 0.143330 3 Br pz 365 -0.143330 6 Br pz - 293 -0.133940 5 Br pz 443 0.133940 7 Br pz - - Vector 102 Occ=2.000000D+00 E=-3.448715D-01 Symmetry=a1g - MO Center= 1.0D-15, -8.3D-16, -5.6D-17, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.173088 3 Br pz 218 0.173088 4 Br pz - 293 0.173088 5 Br pz 368 -0.173088 6 Br pz - 443 -0.173088 7 Br pz 518 -0.173088 8 Br pz - 140 0.158781 3 Br pz 215 0.158781 4 Br pz - 290 0.158781 5 Br pz 365 -0.158781 6 Br pz - - Vector 103 Occ=2.000000D+00 E=-3.405928D-01 Symmetry=a2u - MO Center= 1.4D-14, -2.1D-15, 2.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.184785 3 Br pz 218 0.184785 4 Br pz - 293 0.184785 5 Br pz 368 0.184785 6 Br pz - 443 0.184785 7 Br pz 518 0.184785 8 Br pz - 140 0.165663 3 Br pz 215 0.165663 4 Br pz - 290 0.165663 5 Br pz 365 0.165663 6 Br pz - - Vector 104 Occ=2.000000D+00 E=-3.386863D-01 Symmetry=eu - MO Center= -5.4D-15, -5.6D-15, 3.1D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.229251 5 Br pz 443 0.229251 7 Br pz - 290 0.202821 5 Br pz 440 0.202821 7 Br pz - 218 -0.155584 4 Br pz 518 -0.155584 8 Br pz - 215 -0.137646 4 Br pz 515 -0.137646 8 Br pz - 292 0.112631 5 Br py 442 0.112631 7 Br py - - Vector 105 Occ=2.000000D+00 E=-3.386863D-01 Symmetry=eu - MO Center= -1.0D-14, 5.2D-15, 0.0D+00, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 143 0.222185 3 Br pz 368 0.222185 6 Br pz - 140 0.196569 3 Br pz 365 0.196569 6 Br pz - 218 -0.174891 4 Br pz 518 -0.174891 8 Br pz - 215 -0.154727 4 Br pz 515 -0.154727 8 Br pz - 131 -0.100063 3 Br pz 356 -0.100063 6 Br pz - - Vector 106 Occ=2.000000D+00 E=-3.347776D-01 Symmetry=eu - MO Center= 1.6D-15, -3.6D-15, -4.6D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.195969 4 Br py 517 0.195969 8 Br py - 142 0.187428 3 Br py 367 0.187428 6 Br py - 214 0.179531 4 Br py 514 0.179531 8 Br py - 139 0.171607 3 Br py 364 0.171607 6 Br py - 141 0.130536 3 Br px 366 0.130536 6 Br px - - Vector 107 Occ=2.000000D+00 E=-3.347776D-01 Symmetry=eu - MO Center= 1.6D-14, -2.5D-15, 2.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 291 0.221515 5 Br px 441 0.221515 7 Br px - 288 0.203228 5 Br px 438 0.203228 7 Br px - 141 0.136337 3 Br px 366 0.136337 6 Br px - 216 0.127796 4 Br px 516 0.127796 8 Br px - 217 -0.125605 4 Br py 517 -0.125605 8 Br py - - Vector 108 Occ=2.000000D+00 E=-3.151811D-01 Symmetry=a1u - MO Center= -4.0D-15, -3.4D-15, -1.1D-15, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.198339 4 Br py 291 0.198339 5 Br px - 441 0.198339 7 Br px 517 0.198339 8 Br py - 214 0.175111 4 Br py 288 0.175111 5 Br px - 438 0.175111 7 Br px 514 0.175111 8 Br py - 141 -0.145194 3 Br px 142 -0.145194 3 Br py - - Vector 109 Occ=2.000000D+00 E=-2.965992D-01 Symmetry=eg - MO Center= -3.8D-14, -2.8D-16, -1.0D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 218 0.215883 4 Br pz 518 -0.215883 8 Br pz - 215 0.191282 4 Br pz 515 -0.191282 8 Br pz - 143 -0.157272 3 Br pz 368 0.157272 6 Br pz - 291 -0.144031 5 Br px 441 0.144031 7 Br px - 141 -0.140657 3 Br px 366 0.140657 6 Br px - - Vector 110 Occ=2.000000D+00 E=-2.965992D-01 Symmetry=eg - MO Center= 1.4D-14, 3.9D-14, -5.9D-15, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 293 0.215441 5 Br pz 443 -0.215441 7 Br pz - 290 0.190891 5 Br pz 440 -0.190891 7 Br pz - 143 -0.158479 3 Br pz 368 0.158479 6 Br pz - 217 0.144046 4 Br py 517 -0.144046 8 Br py - 140 -0.140420 3 Br pz 142 0.140627 3 Br py - - Vector 111 Occ=2.000000D+00 E=-2.927787D-01 Symmetry=a2g - MO Center= -8.3D-17, 5.6D-16, 8.9D-16, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.204623 4 Br py 291 0.204623 5 Br px - 441 -0.204623 7 Br px 517 -0.204623 8 Br py - 214 0.185287 4 Br py 288 0.185287 5 Br px - 438 -0.185287 7 Br px 514 -0.185287 8 Br py - 141 -0.149794 3 Br px 142 -0.149794 3 Br py - - Vector 112 Occ=0.000000D+00 E=-7.293883D-02 Symmetry=a1g - MO Center= -7.8D-16, 3.9D-16, 1.3D-15, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.067199 1 C s 64 1.067199 2 C s - 125 -0.363453 3 Br s 200 -0.363453 4 Br s - 275 -0.363453 5 Br s 350 -0.363453 6 Br s - 425 -0.363453 7 Br s 500 -0.363453 8 Br s - 6 0.320671 1 C s 63 0.320671 2 C s - - Vector 113 Occ=0.000000D+00 E=-6.728148D-02 Symmetry=a2u - MO Center= -6.7D-15, 8.3D-14, -7.6D-15, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.208088 1 C s 64 -1.208088 2 C s - 6 0.390212 1 C s 63 -0.390212 2 C s - 125 -0.363199 3 Br s 200 -0.363199 4 Br s - 275 -0.363199 5 Br s 350 0.363199 6 Br s - 425 0.363199 7 Br s 500 0.363199 8 Br s - - Vector 114 Occ=0.000000D+00 E=-5.605759D-02 Symmetry=eu - MO Center= -2.0D-15, 1.0D-15, -1.6D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.636959 5 Br s 425 -0.636959 7 Br s - 200 -0.524827 4 Br s 500 0.524827 8 Br s - 15 0.413188 1 C py 72 0.413188 2 C py - 292 0.347074 5 Br py 442 0.347074 7 Br py - 295 0.338275 5 Br py 445 0.338275 7 Br py - - Vector 115 Occ=0.000000D+00 E=-5.605759D-02 Symmetry=eu - MO Center= -5.6D-17, 5.6D-17, -1.0D-15, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.670757 3 Br s 350 -0.670757 6 Br s - 200 -0.432487 4 Br s 500 0.432487 8 Br s - 14 0.413188 1 C px 71 0.413188 2 C px - 17 0.330222 1 C px 74 0.330222 2 C px - 15 -0.294828 1 C py 72 -0.294828 2 C py - - Vector 116 Occ=0.000000D+00 E= 4.569034D-03 Symmetry=eg - MO Center= -3.5D-14, -2.5D-14, 5.6D-17, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.191101 4 Br s 500 1.191101 8 Br s - 17 -1.022780 1 C px 74 1.022780 2 C px - 275 -0.982787 5 Br s 425 -0.982787 7 Br s - 18 -0.731597 1 C py 75 0.731597 2 C py - 14 -0.670473 1 C px 71 0.670473 2 C px - - Vector 117 Occ=0.000000D+00 E= 4.569034D-03 Symmetry=eg - MO Center= 4.8D-14, -6.2D-14, -3.6D-15, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.255095 3 Br s 350 1.255095 6 Br s - 18 -1.022780 1 C py 75 1.022780 2 C py - 275 -0.807953 5 Br s 425 -0.807953 7 Br s - 17 0.731597 1 C px 74 -0.731597 2 C px - 15 -0.670473 1 C py 72 0.670473 2 C py - - Vector 118 Occ=0.000000D+00 E= 7.975939D-02 Symmetry=a2u - MO Center= 1.4D-15, -1.2D-15, 2.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.889232 1 C s 64 -4.889232 2 C s - 16 -2.749254 1 C pz 73 -2.749254 2 C pz - 19 -2.668769 1 C pz 76 -2.668769 2 C pz - 125 0.704067 3 Br s 200 0.704067 4 Br s - 275 0.704067 5 Br s 350 -0.704067 6 Br s - - Vector 119 Occ=0.000000D+00 E= 8.510394D-02 Symmetry=a1g - MO Center= 7.5D-16, -4.4D-16, 2.3D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.144568 1 C pz 76 -2.144568 2 C pz - 7 1.292497 1 C s 64 1.292497 2 C s - 219 0.508994 4 Br px 295 -0.508994 5 Br py - 445 0.508994 7 Br py 519 -0.508994 8 Br px - 124 -0.482714 3 Br s 199 -0.482714 4 Br s - - Vector 120 Occ=0.000000D+00 E= 9.861003D-02 Symmetry=eu - MO Center= -2.7D-14, -7.0D-15, -3.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.980653 5 Br s 425 -2.980653 7 Br s - 200 -2.584155 4 Br s 500 2.584155 8 Br s - 18 1.356775 1 C py 75 1.356775 2 C py - 15 1.304252 1 C py 72 1.304252 2 C py - 295 1.165190 5 Br py 445 1.165190 7 Br py - - Vector 121 Occ=0.000000D+00 E= 9.861003D-02 Symmetry=eu - MO Center= -7.9D-13, -1.9D-12, -3.2D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.212843 3 Br s 350 -3.212843 6 Br s - 200 -1.949799 4 Br s 500 1.949799 8 Br s - 17 1.356775 1 C px 74 1.356775 2 C px - 14 1.304252 1 C px 71 1.304252 2 C px - 275 -1.263044 5 Br s 425 1.263044 7 Br s - - Vector 122 Occ=0.000000D+00 E= 1.021877D-01 Symmetry=a2u - MO Center= 2.8D-15, 1.2D-15, 1.2D-15, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.548549 1 C pz 73 1.548549 2 C pz - 19 1.498298 1 C pz 76 1.498298 2 C pz - 7 -1.292761 1 C s 64 1.292761 2 C s - 125 -0.977911 3 Br s 200 -0.977911 4 Br s - 275 -0.977911 5 Br s 350 0.977911 6 Br s - - Vector 123 Occ=0.000000D+00 E= 1.326578D-01 Symmetry=eg - MO Center= -1.0D-12, 1.1D-12, 2.5D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.004698 3 Br s 350 2.004698 6 Br s - 18 -1.802690 1 C py 75 1.802690 2 C py - 17 1.524843 1 C px 74 -1.524843 2 C px - 275 -1.147314 5 Br s 425 -1.147314 7 Br s - 200 -0.857384 4 Br s 500 -0.857384 8 Br s - - Vector 124 Occ=0.000000D+00 E= 1.326578D-01 Symmetry=eg - MO Center= -9.9D-13, 5.1D-14, -3.0D-13, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.819815 4 Br s 500 -1.819815 8 Br s - 17 1.802690 1 C px 74 -1.802690 2 C px - 275 1.652424 5 Br s 425 1.652424 7 Br s - 18 1.524843 1 C py 75 -1.524843 2 C py - 219 1.049751 4 Br px 519 -1.049751 8 Br px - - Vector 125 Occ=0.000000D+00 E= 1.464813D-01 Symmetry=eg - MO Center= -5.8D-14, 8.9D-14, -7.5D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.716685 1 C px 74 -3.716685 2 C px - 18 -2.648631 1 C py 75 2.648631 2 C py - 125 1.649521 3 Br s 350 1.649521 6 Br s - 200 -1.064457 4 Br s 500 -1.064457 8 Br s - 294 -0.951479 5 Br px 444 0.951479 7 Br px - - Vector 126 Occ=0.000000D+00 E= 1.464813D-01 Symmetry=eg - MO Center= 2.4D-13, -1.4D-12, -9.2D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.716685 1 C py 75 -3.716685 2 C py - 17 2.648631 1 C px 74 -2.648631 2 C px - 275 1.566916 5 Br s 425 1.566916 7 Br s - 200 -1.290139 4 Br s 500 -1.290139 8 Br s - 144 -0.743466 3 Br px 369 0.743466 6 Br px - - Vector 127 Occ=0.000000D+00 E= 1.558515D-01 Symmetry=a1g - MO Center= 2.8D-13, -4.7D-13, -3.7D-13, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.563575 1 C pz 76 -1.563575 2 C pz - 146 -0.804644 3 Br pz 221 -0.804644 4 Br pz - 296 -0.804644 5 Br pz 371 0.804644 6 Br pz - 446 0.804644 7 Br pz 521 0.804644 8 Br pz - 7 -0.753513 1 C s 64 -0.753513 2 C s - - Vector 128 Occ=0.000000D+00 E= 1.705579D-01 Symmetry=eu - MO Center= 3.3D-13, -1.1D-14, -2.1D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.561643 1 C px 74 2.561643 2 C px - 125 2.325981 3 Br s 350 -2.325981 6 Br s - 18 -1.736104 1 C py 75 -1.736104 2 C py - 200 -1.549922 4 Br s 500 1.549922 8 Br s - 294 -0.974730 5 Br px 444 -0.974730 7 Br px - - Vector 129 Occ=0.000000D+00 E= 1.705579D-01 Symmetry=eu - MO Center= -6.1D-14, 8.2D-13, 1.1D-12, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.561643 1 C py 75 2.561643 2 C py - 275 2.237754 5 Br s 425 -2.237754 7 Br s - 200 -1.790964 4 Br s 500 1.790964 8 Br s - 17 1.736104 1 C px 74 1.736104 2 C px - 296 -0.820480 5 Br pz 446 -0.820480 7 Br pz - - Vector 130 Occ=0.000000D+00 E= 1.828598D-01 Symmetry=a1g - MO Center= -8.7D-13, 8.9D-13, 9.3D-13, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.468518 1 C s 64 2.468518 2 C s - 125 -0.887116 3 Br s 200 -0.887116 4 Br s - 275 -0.887116 5 Br s 350 -0.887116 6 Br s - 425 -0.887116 7 Br s 500 -0.887116 8 Br s - 219 0.626676 4 Br px 295 -0.626676 5 Br py - - Vector 131 Occ=0.000000D+00 E= 1.859757D-01 Symmetry=a2u - MO Center= -2.1D-13, 8.0D-15, -1.7D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.701466 1 C s 64 -9.701466 2 C s - 16 -6.025443 1 C pz 73 -6.025443 2 C pz - 32 1.833181 1 C d 0 89 -1.833181 2 C d 0 - 19 -1.102736 1 C pz 76 -1.102736 2 C pz - 6 0.782648 1 C s 63 -0.782648 2 C s - - Vector 132 Occ=0.000000D+00 E= 1.906013D-01 Symmetry=eu - MO Center= 5.8D-13, -5.7D-13, 5.9D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 294 0.705933 5 Br px 444 0.705933 7 Br px - 220 -0.614451 4 Br py 520 -0.614451 8 Br py - 146 -0.607003 3 Br pz 371 -0.607003 6 Br pz - 17 -0.593984 1 C px 74 -0.593984 2 C px - 143 0.570340 3 Br pz 368 0.570340 6 Br pz - - Vector 133 Occ=0.000000D+00 E= 1.906013D-01 Symmetry=eu - MO Center= -4.3D-14, -1.7D-13, 7.0D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.593984 1 C py 75 0.593984 2 C py - 296 0.584040 5 Br pz 446 0.584040 7 Br pz - 144 -0.570803 3 Br px 369 -0.570803 6 Br px - 293 -0.548764 5 Br pz 443 -0.548764 7 Br pz - 275 0.514698 5 Br s 425 -0.514698 7 Br s - - Vector 134 Occ=0.000000D+00 E= 2.010834D-01 Symmetry=eg - MO Center= 3.4D-14, 2.7D-13, -4.5D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.626003 1 C py 75 -2.626003 2 C py - 15 -0.797847 1 C py 72 0.797847 2 C py - 217 -0.521942 4 Br py 517 0.521942 8 Br py - 17 -0.435511 1 C px 74 0.435511 2 C px - 275 0.437543 5 Br s 425 0.437543 7 Br s - - Vector 135 Occ=0.000000D+00 E= 2.010834D-01 Symmetry=eg - MO Center= 7.0D-13, 2.2D-13, -3.1D-13, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.626003 1 C px 74 -2.626003 2 C px - 14 -0.797847 1 C px 71 0.797847 2 C px - 200 -0.478239 4 Br s 500 -0.478239 8 Br s - 291 -0.471995 5 Br px 441 0.471995 7 Br px - 18 0.435511 1 C py 75 -0.435511 2 C py - - Vector 136 Occ=0.000000D+00 E= 2.011530D-01 Symmetry=a1u - MO Center= -1.6D-12, 1.4D-12, -2.4D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.791888 4 Br py 294 0.791888 5 Br px - 444 0.791888 7 Br px 520 0.791888 8 Br py - 144 -0.579702 3 Br px 145 -0.579702 3 Br py - 369 -0.579702 6 Br px 370 -0.579702 6 Br py - 217 -0.494790 4 Br py 291 -0.494790 5 Br px - - Vector 137 Occ=0.000000D+00 E= 2.086465D-01 Symmetry=a2u - MO Center= 6.1D-13, 5.1D-13, 1.4D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.101180 1 C s 64 -3.101180 2 C s - 125 -1.906202 3 Br s 200 -1.906202 4 Br s - 275 -1.906202 5 Br s 350 1.906202 6 Br s - 425 1.906202 7 Br s 500 1.906202 8 Br s - 16 1.675761 1 C pz 73 1.675761 2 C pz - - Vector 138 Occ=0.000000D+00 E= 2.102498D-01 Symmetry=eu - MO Center= -9.3D-14, 3.0D-14, 2.8D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.292743 5 Br s 425 -2.292743 7 Br s - 200 -1.831823 4 Br s 500 1.831823 8 Br s - 15 1.175014 1 C py 72 1.175014 2 C py - 18 0.838257 1 C py 75 0.838257 2 C py - 14 0.793915 1 C px 71 0.793915 2 C px - - Vector 139 Occ=0.000000D+00 E= 2.102498D-01 Symmetry=eu - MO Center= 2.8D-13, -3.1D-14, 2.4D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.381319 3 Br s 350 -2.381319 6 Br s - 200 -1.589828 4 Br s 500 1.589828 8 Br s - 14 1.175014 1 C px 71 1.175014 2 C px - 17 0.838257 1 C px 74 0.838257 2 C px - 15 -0.793915 1 C py 72 -0.793915 2 C py - - Vector 140 Occ=0.000000D+00 E= 2.336248D-01 Symmetry=eg - MO Center= -3.2D-13, 1.0D-13, 5.6D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.020596 3 Br s 350 3.020596 6 Br s - 200 -1.589924 4 Br s 500 -1.589924 8 Br s - 14 1.549086 1 C px 71 -1.549086 2 C px - 15 -1.457566 1 C py 72 1.457566 2 C py - 275 -1.430671 5 Br s 425 -1.430671 7 Br s - - Vector 141 Occ=0.000000D+00 E= 2.336248D-01 Symmetry=eg - MO Center= 3.0D-12, -1.0D-12, -3.5D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -2.661885 5 Br s 425 -2.661885 7 Br s - 200 2.569940 4 Br s 500 2.569940 8 Br s - 15 -1.549086 1 C py 72 1.549086 2 C py - 14 -1.457566 1 C px 71 1.457566 2 C px - 18 -1.226623 1 C py 75 1.226623 2 C py - - Vector 142 Occ=0.000000D+00 E= 2.357187D-01 Symmetry=a1g - MO Center= 2.7D-13, -2.9D-13, -1.2D-13, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.649148 1 C s 64 6.649148 2 C s - 125 -2.737468 3 Br s 200 -2.737468 4 Br s - 275 -2.737468 5 Br s 350 -2.737468 6 Br s - 425 -2.737468 7 Br s 500 -2.737468 8 Br s - 19 1.994898 1 C pz 76 -1.994898 2 C pz - - Vector 143 Occ=0.000000D+00 E= 2.375945D-01 Symmetry=eg - MO Center= -4.9D-14, 1.8D-13, -3.4D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.885531 3 Br s 350 1.885531 6 Br s - 275 -1.354378 5 Br s 425 -1.354378 7 Br s - 15 -1.042185 1 C py 72 1.042185 2 C py - 18 -0.952828 1 C py 75 0.952828 2 C py - 145 -0.842055 3 Br py 370 0.842055 6 Br py - - Vector 144 Occ=0.000000D+00 E= 2.375945D-01 Symmetry=eg - MO Center= 2.2D-13, 4.3D-13, 2.5D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.870562 4 Br s 500 1.870562 8 Br s - 275 -1.395273 5 Br s 425 -1.395273 7 Br s - 14 -1.042185 1 C px 71 1.042185 2 C px - 219 -0.993668 4 Br px 519 0.993668 8 Br px - 17 -0.952828 1 C px 74 0.952828 2 C px - - Vector 145 Occ=0.000000D+00 E= 2.393251D-01 Symmetry=a2g - MO Center= -1.9D-13, 1.7D-13, 1.7D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 1.049253 4 Br py 294 1.049253 5 Br px - 444 -1.049253 7 Br px 520 -1.049253 8 Br py - 144 -0.768107 3 Br px 145 -0.768107 3 Br py - 369 0.768107 6 Br px 370 0.768107 6 Br py - 217 -0.507674 4 Br py 291 -0.507674 5 Br px - - Vector 146 Occ=0.000000D+00 E= 2.435592D-01 Symmetry=eu - MO Center= -7.7D-13, -4.4D-13, 1.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.824986 1 C px 71 0.824986 2 C px - 125 0.716215 3 Br s 350 -0.716215 6 Br s - 15 -0.557699 1 C py 72 -0.557699 2 C py - 200 -0.478011 4 Br s 500 0.478011 8 Br s - 312 -0.349727 5 Br d -2 462 0.349727 7 Br d -2 - - Vector 147 Occ=0.000000D+00 E= 2.435592D-01 Symmetry=eu - MO Center= -4.3D-13, 5.2D-13, 2.2D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.824986 1 C py 72 0.824986 2 C py - 275 0.689487 5 Br s 425 -0.689487 7 Br s - 14 0.557699 1 C px 71 0.557699 2 C px - 200 -0.551035 4 Br s 500 0.551035 8 Br s - 166 -0.368796 3 Br d 2 391 0.368796 6 Br d 2 - - Vector 148 Occ=0.000000D+00 E= 2.757005D-01 Symmetry=a2u - MO Center= -1.0D-13, -1.5D-13, -2.6D-13, r^2= 9.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.232989 1 C s 64 -6.232989 2 C s - 19 -4.758878 1 C pz 76 -4.758878 2 C pz - 146 1.064515 3 Br pz 221 1.064515 4 Br pz - 296 1.064515 5 Br pz 371 1.064515 6 Br pz - 446 1.064515 7 Br pz 521 1.064515 8 Br pz - - Vector 149 Occ=0.000000D+00 E= 2.919518D-01 Symmetry=a1u - MO Center= -1.4D-13, -2.7D-13, -2.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.366712 4 Br d -1 315 -0.366712 5 Br d 1 - 465 0.366712 7 Br d 1 538 -0.366712 8 Br d -1 - 163 -0.268452 3 Br d -1 165 0.268452 3 Br d 1 - 388 0.268452 6 Br d -1 390 -0.268452 6 Br d 1 - 240 0.098260 4 Br d 1 313 -0.098260 5 Br d -1 - - Vector 150 Occ=0.000000D+00 E= 3.322236D-01 Symmetry=a1g - MO Center= -3.7D-13, -2.1D-13, 1.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.012176 1 C s 64 1.012176 2 C s - 19 0.484849 1 C pz 76 -0.484849 2 C pz - 125 -0.381405 3 Br s 200 -0.381405 4 Br s - 275 -0.381405 5 Br s 350 -0.381405 6 Br s - 425 -0.381405 7 Br s 500 -0.381405 8 Br s - - Vector 151 Occ=0.000000D+00 E= 3.623860D-01 Symmetry=eg - MO Center= 9.0D-14, 9.3D-14, 1.6D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.712606 1 C py 75 -2.712606 2 C py - 17 -2.339347 1 C px 74 2.339347 2 C px - 125 -1.969827 3 Br s 350 -1.969827 6 Br s - 275 1.110954 5 Br s 425 1.110954 7 Br s - 200 0.858873 4 Br s 500 0.858873 8 Br s - - Vector 152 Occ=0.000000D+00 E= 3.623860D-01 Symmetry=eg - MO Center= -3.2D-12, 1.6D-13, -4.1D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.712606 1 C px 74 -2.712606 2 C px - 18 2.339347 1 C py 75 -2.339347 2 C py - 200 -1.778690 4 Br s 500 -1.778690 8 Br s - 275 1.633151 5 Br s 425 1.633151 7 Br s - 216 0.509631 4 Br px 516 -0.509631 8 Br px - - Vector 153 Occ=0.000000D+00 E= 3.745301D-01 Symmetry=eu - MO Center= 1.3D-12, -1.5D-12, 3.0D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.572739 5 Br s 425 -0.572739 7 Br s - 200 -0.458724 4 Br s 500 0.458724 8 Br s - 316 -0.411119 5 Br d 2 466 0.411119 7 Br d 2 - 15 0.404456 1 C py 72 0.404456 2 C py - 241 -0.326641 4 Br d 2 541 0.326641 8 Br d 2 - - Vector 154 Occ=0.000000D+00 E= 3.745301D-01 Symmetry=eu - MO Center= 1.8D-12, 1.3D-12, 7.7D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.595516 3 Br s 350 -0.595516 6 Br s - 162 -0.496255 3 Br d -2 387 0.496255 6 Br d -2 - 14 0.404456 1 C px 71 0.404456 2 C px - 200 -0.396498 4 Br s 500 0.396498 8 Br s - 241 -0.291244 4 Br d 2 541 0.291244 8 Br d 2 - - Vector 155 Occ=0.000000D+00 E= 4.456387D-01 Symmetry=a2g - MO Center= -1.2D-12, -4.4D-13, 3.6D-14, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 238 0.364470 4 Br d -1 315 -0.364470 5 Br d 1 - 465 -0.364470 7 Br d 1 538 0.364470 8 Br d -1 - 163 -0.266810 3 Br d -1 165 0.266810 3 Br d 1 - 388 -0.266810 6 Br d -1 390 0.266810 6 Br d 1 - 166 -0.180708 3 Br d 2 391 -0.180708 6 Br d 2 - - Vector 156 Occ=0.000000D+00 E= 4.591192D-01 Symmetry=eg - MO Center= -9.8D-12, -5.7D-12, -1.5D-11, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.736942 4 Br s 500 2.736942 8 Br s - 125 -2.282123 3 Br s 350 -2.282123 6 Br s - 14 -1.521980 1 C px 71 1.521980 2 C px - 199 -1.253596 4 Br s 499 -1.253596 8 Br s - 124 1.045276 3 Br s 349 1.045276 6 Br s - - Vector 157 Occ=0.000000D+00 E= 4.591192D-01 Symmetry=eg - MO Center= 1.1D-13, -5.4D-14, 1.5D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.897759 5 Br s 425 2.897759 7 Br s - 125 -1.842764 3 Br s 350 -1.842764 6 Br s - 15 1.521980 1 C py 72 -1.521980 2 C py - 274 -1.327254 5 Br s 424 -1.327254 7 Br s - 200 -1.054995 4 Br s 500 -1.054995 8 Br s - - Vector 158 Occ=0.000000D+00 E= 4.640872D-01 Symmetry=eu - MO Center= -8.8D-13, 7.0D-12, 1.1D-11, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.047418 3 Br s 350 -5.047418 6 Br s - 200 -3.378157 4 Br s 500 3.378157 8 Br s - 14 2.637827 1 C px 71 2.637827 2 C px - 15 -1.775201 1 C py 72 -1.775201 2 C py - 275 -1.669261 5 Br s 425 1.669261 7 Br s - - Vector 159 Occ=0.000000D+00 E= 4.640872D-01 Symmetry=eu - MO Center= 3.1D-12, -3.5D-13, 2.8D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.864508 5 Br s 425 -4.864508 7 Br s - 200 -3.877876 4 Br s 500 3.877876 8 Br s - 15 2.637827 1 C py 72 2.637827 2 C py - 292 1.891836 5 Br py 442 1.891836 7 Br py - 14 1.775201 1 C px 71 1.775201 2 C px - - Vector 160 Occ=0.000000D+00 E= 4.765395D-01 Symmetry=a2u - MO Center= 6.0D-12, -9.7D-13, 2.2D-13, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.461539 1 C s 64 -11.461539 2 C s - 125 -3.685262 3 Br s 200 -3.685262 4 Br s - 275 -3.685262 5 Br s 350 3.685262 6 Br s - 425 3.685262 7 Br s 500 3.685262 8 Br s - 124 1.256409 3 Br s 199 1.256409 4 Br s - - Vector 161 Occ=0.000000D+00 E= 4.872342D-01 Symmetry=eu - MO Center= 8.4D-13, -3.2D-13, 1.0D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.823385 5 Br s 425 -1.823385 7 Br s - 200 -1.461702 4 Br s 500 1.461702 8 Br s - 18 1.009988 1 C py 75 1.009988 2 C py - 292 0.903306 5 Br py 442 0.903306 7 Br py - 216 0.760940 4 Br px 516 0.760940 8 Br px - - Vector 162 Occ=0.000000D+00 E= 4.872342D-01 Symmetry=eu - MO Center= 6.2D-13, 1.1D-12, -1.2D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.896646 3 Br s 350 -1.896646 6 Br s - 200 -1.261550 4 Br s 500 1.261550 8 Br s - 17 1.009988 1 C px 74 1.009988 2 C px - 146 -0.773485 3 Br pz 371 -0.773485 6 Br pz - 142 -0.712519 3 Br py 367 -0.712519 6 Br py - - Vector 163 Occ=0.000000D+00 E= 5.083224D-01 Symmetry=a1g - MO Center= 1.1D-12, -6.3D-13, 2.3D-14, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.932230 1 C s 64 4.932230 2 C s - 19 4.844681 1 C pz 76 -4.844681 2 C pz - 125 -1.955735 3 Br s 200 -1.955735 4 Br s - 275 -1.955735 5 Br s 350 -1.955735 6 Br s - 425 -1.955735 7 Br s 500 -1.955735 8 Br s - - Vector 164 Occ=0.000000D+00 E= 5.307745D-01 Symmetry=eg - MO Center= 2.5D-13, -1.9D-13, 6.0D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 8.334255 1 C py 75 -8.334255 2 C py - 17 -4.064582 1 C px 74 4.064582 2 C px - 125 -3.756894 3 Br s 350 -3.756894 6 Br s - 275 2.998848 5 Br s 425 2.998848 7 Br s - 220 -1.233406 4 Br py 520 1.233406 8 Br py - - Vector 165 Occ=0.000000D+00 E= 5.307745D-01 Symmetry=eg - MO Center= -2.6D-13, -3.9D-13, 7.0D-13, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 8.334255 1 C px 74 -8.334255 2 C px - 18 4.064582 1 C py 75 -4.064582 2 C py - 200 -3.900429 4 Br s 500 -3.900429 8 Br s - 275 2.606702 5 Br s 425 2.606702 7 Br s - 125 1.293727 3 Br s 350 1.293727 6 Br s - - Vector 166 Occ=0.000000D+00 E= 5.342494D-01 Symmetry=a1g - MO Center= 8.5D-14, -1.0D-15, 1.6D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.588043 1 C s 64 4.588043 2 C s - 19 -2.667665 1 C pz 76 2.667665 2 C pz - 6 -1.710006 1 C s 63 -1.710006 2 C s - 16 1.402598 1 C pz 73 -1.402598 2 C pz - 125 -1.333409 3 Br s 200 -1.333409 4 Br s - - Vector 167 Occ=0.000000D+00 E= 5.397155D-01 Symmetry=a1u - MO Center= 1.8D-11, 6.7D-11, -3.6D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.545524 4 Br py 294 0.545524 5 Br px - 444 0.545524 7 Br px 520 0.545524 8 Br py - 166 -0.461165 3 Br d 2 391 0.461165 6 Br d 2 - 144 -0.399351 3 Br px 145 -0.399351 3 Br py - 237 -0.399381 4 Br d -2 312 0.399381 5 Br d -2 - - Vector 168 Occ=0.000000D+00 E= 5.416350D-01 Symmetry=eg - MO Center= -1.6D-11, -6.7D-11, -6.1D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.991864 1 C px 74 -4.991864 2 C px - 200 -2.316857 4 Br s 500 -2.316857 8 Br s - 125 2.284132 3 Br s 350 2.284132 6 Br s - 18 -1.271870 1 C py 75 1.271870 2 C py - 221 -0.840297 4 Br pz 521 0.840297 8 Br pz - - Vector 169 Occ=0.000000D+00 E= 5.416350D-01 Symmetry=eg - MO Center= -7.6D-13, 8.5D-13, 2.8D-13, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.991864 1 C py 75 -4.991864 2 C py - 275 2.656382 5 Br s 425 2.656382 7 Br s - 125 -1.356532 3 Br s 350 -1.356532 6 Br s - 200 -1.299850 4 Br s 500 -1.299850 8 Br s - 17 1.271870 1 C px 74 -1.271870 2 C px - - Vector 170 Occ=0.000000D+00 E= 5.560719D-01 Symmetry=eu - MO Center= -5.9D-12, -5.1D-12, -1.9D-11, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 10.414450 3 Br s 350 -10.414450 6 Br s - 200 -6.464884 4 Br s 500 6.464884 8 Br s - 17 4.273979 1 C px 74 4.273979 2 C px - 14 4.113830 1 C px 71 4.113830 2 C px - 275 -3.949566 5 Br s 425 3.949566 7 Br s - - Vector 171 Occ=0.000000D+00 E= 5.560719D-01 Symmetry=eu - MO Center= -1.7D-12, -1.6D-12, 6.7D-13, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 9.745288 5 Br s 425 -9.745288 7 Br s - 200 -8.293069 4 Br s 500 8.293069 8 Br s - 18 4.273979 1 C py 75 4.273979 2 C py - 15 4.113830 1 C py 72 4.113830 2 C py - 292 3.520893 5 Br py 442 3.520893 7 Br py - - Vector 172 Occ=0.000000D+00 E= 5.582354D-01 Symmetry=a2g - MO Center= 1.8D-13, 1.0D-12, 3.9D-12, r^2= 9.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 220 0.833461 4 Br py 294 0.833461 5 Br px - 444 -0.833461 7 Br px 520 -0.833461 8 Br py - 144 -0.610135 3 Br px 145 -0.610135 3 Br py - 369 0.610135 6 Br px 370 0.610135 6 Br py - 166 -0.450915 3 Br d 2 391 -0.450915 6 Br d 2 - - Vector 173 Occ=0.000000D+00 E= 5.666735D-01 Symmetry=a2u - MO Center= 1.6D-13, 3.5D-13, -2.1D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 16.481056 1 C s 64 -16.481056 2 C s - 19 -8.198675 1 C pz 76 -8.198675 2 C pz - 16 -7.193469 1 C pz 73 -7.193469 2 C pz - 125 2.472939 3 Br s 200 2.472939 4 Br s - 275 2.472939 5 Br s 350 -2.472939 6 Br s - - Vector 174 Occ=0.000000D+00 E= 6.020561D-01 Symmetry=eg - MO Center= -7.0D-12, 7.7D-12, 1.6D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.610767 3 Br s 350 6.610767 6 Br s - 275 -3.908424 5 Br s 425 -3.908424 7 Br s - 15 -3.269870 1 C py 72 3.269870 2 C py - 200 -2.702344 4 Br s 500 -2.702344 8 Br s - 18 -2.686634 1 C py 75 2.686634 2 C py - - Vector 175 Occ=0.000000D+00 E= 6.020561D-01 Symmetry=eg - MO Center= 3.4D-12, 3.0D-12, 1.7D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.073258 4 Br s 500 6.073258 8 Br s - 275 -5.376927 5 Br s 425 -5.376927 7 Br s - 14 -3.269870 1 C px 71 3.269870 2 C px - 17 -2.686634 1 C px 74 2.686634 2 C px - 15 -2.646665 1 C py 72 2.646665 2 C py - - Vector 176 Occ=0.000000D+00 E= 6.170354D-01 Symmetry=a2u - MO Center= -1.7D-12, 5.4D-13, -2.2D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.021307 1 C pz 73 5.021307 2 C pz - 7 3.308362 1 C s 64 -3.308362 2 C s - 125 -2.984847 3 Br s 200 -2.984847 4 Br s - 275 -2.984847 5 Br s 350 2.984847 6 Br s - 425 2.984847 7 Br s 500 2.984847 8 Br s - - Vector 177 Occ=0.000000D+00 E= 6.173455D-01 Symmetry=eu - MO Center= 1.4D-13, 3.2D-13, -8.6D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 4.546903 1 C px 74 4.546903 2 C px - 125 3.769649 3 Br s 350 -3.769649 6 Br s - 18 -3.085460 1 C py 75 -3.085460 2 C py - 200 -2.509932 4 Br s 500 2.509932 8 Br s - 14 -1.478028 1 C px 71 -1.478028 2 C px - - Vector 178 Occ=0.000000D+00 E= 6.173455D-01 Symmetry=eu - MO Center= -3.4D-12, -5.7D-12, 1.1D-13, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 4.546903 1 C py 75 4.546903 2 C py - 275 3.625518 5 Br s 425 -3.625518 7 Br s - 17 3.085460 1 C px 74 3.085460 2 C px - 200 -2.903706 4 Br s 500 2.903706 8 Br s - 15 -1.478028 1 C py 72 -1.478028 2 C py - - Vector 179 Occ=0.000000D+00 E= 6.275504D-01 Symmetry=a1g - MO Center= 1.3D-11, -1.2D-12, 2.1D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.474656 1 C s 64 10.474656 2 C s - 125 -4.160881 3 Br s 200 -4.160881 4 Br s - 275 -4.160881 5 Br s 350 -4.160881 6 Br s - 425 -4.160881 7 Br s 500 -4.160881 8 Br s - 16 2.185877 1 C pz 73 -2.185877 2 C pz - - Vector 180 Occ=0.000000D+00 E= 6.458233D-01 Symmetry=a2u - MO Center= 9.2D-13, -8.5D-13, -6.7D-14, r^2= 8.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.854803 1 C s 64 -17.854803 2 C s - 16 -5.457184 1 C pz 73 -5.457184 2 C pz - 125 -2.450536 3 Br s 200 -2.450536 4 Br s - 275 -2.450536 5 Br s 350 2.450536 6 Br s - 425 2.450536 7 Br s 500 2.450536 8 Br s - - Vector 181 Occ=0.000000D+00 E= 7.193416D-01 Symmetry=eu - MO Center= 2.4D-12, 1.3D-11, 3.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.790291 1 C px 74 0.790291 2 C px - 33 0.546315 1 C d 1 90 -0.546315 2 C d 1 - 200 -0.463751 4 Br s 500 0.463751 8 Br s - 125 0.452387 3 Br s 350 -0.452387 6 Br s - 199 0.435334 4 Br s 499 -0.435334 8 Br s - - Vector 182 Occ=0.000000D+00 E= 7.193416D-01 Symmetry=eu - MO Center= 3.2D-13, 4.7D-12, -9.7D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.790291 1 C py 75 0.790291 2 C py - 31 -0.546315 1 C d -1 88 0.546315 2 C d -1 - 275 0.528932 5 Br s 425 -0.528932 7 Br s - 274 -0.496522 5 Br s 424 0.496522 7 Br s - 314 0.449200 5 Br d 0 464 -0.449200 7 Br d 0 - - Vector 183 Occ=0.000000D+00 E= 7.208306D-01 Symmetry=eg - MO Center= 1.6D-12, -1.1D-11, -6.8D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.785337 3 Br s 350 3.785337 6 Br s - 200 -2.036148 4 Br s 500 -2.036148 8 Br s - 275 -1.749189 5 Br s 425 -1.749189 7 Br s - 14 1.466145 1 C px 71 -1.466145 2 C px - 30 1.410169 1 C d -2 87 1.410169 2 C d -2 - - Vector 184 Occ=0.000000D+00 E= 7.208306D-01 Symmetry=eg - MO Center= -4.3D-12, -5.0D-12, 7.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 -3.361036 5 Br s 425 -3.361036 7 Br s - 200 3.195360 4 Br s 500 3.195360 8 Br s - 292 -1.640463 5 Br py 442 1.640463 7 Br py - 216 -1.562172 4 Br px 516 1.562172 8 Br px - 15 -1.466145 1 C py 72 1.466145 2 C py - - Vector 185 Occ=0.000000D+00 E= 7.403600D-01 Symmetry=a2u - MO Center= 7.0D-13, 7.5D-13, -8.5D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.912490 1 C s 64 -4.912490 2 C s - 16 -3.932734 1 C pz 73 -3.932734 2 C pz - 32 2.307760 1 C d 0 89 -2.307760 2 C d 0 - 6 2.103394 1 C s 63 -2.103394 2 C s - 19 -0.696994 1 C pz 76 -0.696994 2 C pz - - Vector 186 Occ=0.000000D+00 E= 7.497433D-01 Symmetry=a1g - MO Center= 1.4D-12, -9.8D-13, 8.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.594062 1 C s 64 4.594062 2 C s - 125 -1.862857 3 Br s 200 -1.862857 4 Br s - 275 -1.862857 5 Br s 350 -1.862857 6 Br s - 425 -1.862857 7 Br s 500 -1.862857 8 Br s - 32 -1.486227 1 C d 0 89 -1.486227 2 C d 0 - - Vector 187 Occ=0.000000D+00 E= 7.935106D-01 Symmetry=eu - MO Center= 5.8D-13, -8.6D-13, -2.6D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.315993 5 Br s 425 -2.315993 7 Br s - 15 1.931593 1 C py 72 1.931593 2 C py - 200 -1.853578 4 Br s 500 1.853578 8 Br s - 14 1.309094 1 C px 71 1.309094 2 C px - 292 1.224024 5 Br py 442 1.224024 7 Br py - - Vector 188 Occ=0.000000D+00 E= 7.935106D-01 Symmetry=eu - MO Center= 6.7D-14, 1.1D-12, -3.6D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.407303 3 Br s 350 -2.407303 6 Br s - 14 1.931593 1 C px 71 1.931593 2 C px - 200 -1.604115 4 Br s 500 1.604115 8 Br s - 15 -1.309094 1 C py 72 -1.309094 2 C py - 17 1.126774 1 C px 74 1.126774 2 C px - - Vector 189 Occ=0.000000D+00 E= 8.264150D-01 Symmetry=eg - MO Center= 2.4D-13, -1.1D-13, 2.9D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.223657 3 Br s 350 3.223657 6 Br s - 15 -2.267323 1 C py 72 2.267323 2 C py - 18 -2.064218 1 C py 75 2.064218 2 C py - 275 -1.904109 5 Br s 425 -1.904109 7 Br s - 14 1.837568 1 C px 71 -1.837568 2 C px - - Vector 190 Occ=0.000000D+00 E= 8.264150D-01 Symmetry=eg - MO Center= -3.6D-13, 5.1D-14, 2.4D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.960517 4 Br s 500 2.960517 8 Br s - 275 -2.623021 5 Br s 425 -2.623021 7 Br s - 14 -2.267323 1 C px 71 2.267323 2 C px - 17 -2.064218 1 C px 74 2.064218 2 C px - 15 -1.837568 1 C py 72 1.837568 2 C py - - Vector 191 Occ=0.000000D+00 E= 8.723110D-01 Symmetry=a2u - MO Center= 8.5D-14, 2.7D-13, -3.2D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.686636 1 C pz 73 10.686636 2 C pz - 7 -8.736289 1 C s 64 8.736289 2 C s - 32 -3.238498 1 C d 0 89 3.238498 2 C d 0 - 6 -2.679714 1 C s 63 2.679714 2 C s - 19 2.421459 1 C pz 76 2.421459 2 C pz - - Vector 192 Occ=0.000000D+00 E= 8.894733D-01 Symmetry=a1g - MO Center= -1.1D-13, 8.4D-14, 4.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.299759 1 C s 64 2.299759 2 C s - 19 1.350069 1 C pz 76 -1.350069 2 C pz - 16 1.135330 1 C pz 73 -1.135330 2 C pz - 125 -1.008737 3 Br s 200 -1.008737 4 Br s - 275 -1.008737 5 Br s 350 -1.008737 6 Br s - - Vector 193 Occ=0.000000D+00 E= 8.936320D-01 Symmetry=a1u - MO Center= -3.0D-13, -1.2D-12, -7.7D-14, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.595980 4 Br py 291 0.595980 5 Br px - 441 0.595980 7 Br px 517 0.595980 8 Br py - 214 -0.530356 4 Br py 288 -0.530356 5 Br px - 438 -0.530356 7 Br px 514 -0.530356 8 Br py - 141 -0.436287 3 Br px 142 -0.436287 3 Br py - - Vector 194 Occ=0.000000D+00 E= 9.059603D-01 Symmetry=eu - MO Center= -1.5D-13, 7.6D-13, -5.6D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.802022 3 Br s 350 -1.802022 6 Br s - 30 1.366020 1 C d -2 87 -1.366020 2 C d -2 - 14 1.358325 1 C px 71 1.358325 2 C px - 200 -1.308922 4 Br s 500 1.308922 8 Br s - 143 -0.889949 3 Br pz 368 -0.889949 6 Br pz - - Vector 195 Occ=0.000000D+00 E= 9.059603D-01 Symmetry=eu - MO Center= -5.5D-13, -1.3D-12, -3.9D-12, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.796104 5 Br s 425 -1.796104 7 Br s - 34 1.366020 1 C d 2 91 -1.366020 2 C d 2 - 15 1.358325 1 C py 72 1.358325 2 C py - 200 -1.325089 4 Br s 500 1.325089 8 Br s - 293 -0.887027 5 Br pz 443 -0.887027 7 Br pz - - Vector 196 Occ=0.000000D+00 E= 9.091286D-01 Symmetry=eg - MO Center= 2.3D-12, 1.1D-12, 6.6D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.500075 1 C py 75 -1.500075 2 C py - 217 0.844699 4 Br py 517 -0.844699 8 Br py - 214 -0.769196 4 Br py 514 0.769196 8 Br py - 293 -0.706504 5 Br pz 443 0.706504 7 Br pz - 275 0.563401 5 Br s 425 0.563401 7 Br s - - Vector 197 Occ=0.000000D+00 E= 9.091286D-01 Symmetry=eg - MO Center= 3.1D-14, 4.5D-14, 2.5D-12, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.500075 1 C px 74 -1.500075 2 C px - 291 0.860936 5 Br px 441 -0.860936 7 Br px - 288 -0.786486 5 Br px 438 0.786486 7 Br px - 218 0.694272 4 Br pz 518 -0.694272 8 Br pz - 200 -0.553647 4 Br s 500 -0.553647 8 Br s - - Vector 198 Occ=0.000000D+00 E= 9.322311D-01 Symmetry=eu - MO Center= -5.9D-13, 5.7D-13, 8.0D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.721758 3 Br s 350 -0.721758 6 Br s - 140 -0.592636 3 Br pz 365 -0.592636 6 Br pz - 143 0.586723 3 Br pz 368 0.586723 6 Br pz - 291 -0.490819 5 Br px 441 -0.490819 7 Br px - 200 -0.480611 4 Br s 500 0.480611 8 Br s - - Vector 199 Occ=0.000000D+00 E= 9.322311D-01 Symmetry=eu - MO Center= -2.7D-14, -1.7D-13, -4.8D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.694188 5 Br s 425 -0.694188 7 Br s - 290 -0.569999 5 Br pz 440 -0.569999 7 Br pz - 293 0.564311 5 Br pz 443 0.564311 7 Br pz - 200 -0.555933 4 Br s 500 0.555933 8 Br s - 15 0.471881 1 C py 72 0.471881 2 C py - - Vector 200 Occ=0.000000D+00 E= 9.482963D-01 Symmetry=a2u - MO Center= 3.3D-13, 5.2D-13, -2.6D-11, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 18.393501 1 C pz 73 18.393501 2 C pz - 7 -15.318605 1 C s 64 15.318605 2 C s - 32 -5.552969 1 C d 0 89 5.552969 2 C d 0 - 6 -5.437392 1 C s 63 5.437392 2 C s - 216 2.448685 4 Br px 292 -2.448685 5 Br py - - Vector 201 Occ=0.000000D+00 E= 9.524501D-01 Symmetry=a1g - MO Center= 9.8D-14, 4.5D-14, 2.6D-11, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.816428 1 C s 64 2.816428 2 C s - 16 1.598509 1 C pz 73 -1.598509 2 C pz - 6 1.539296 1 C s 63 1.539296 2 C s - 125 -1.225893 3 Br s 200 -1.225893 4 Br s - 275 -1.225893 5 Br s 350 -1.225893 6 Br s - - Vector 202 Occ=0.000000D+00 E= 9.533751D-01 Symmetry=eg - MO Center= -3.0D-12, -1.5D-12, -3.0D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.584312 1 C px 71 -5.584312 2 C px - 17 -4.222863 1 C px 74 4.222863 2 C px - 15 3.517541 1 C py 72 -3.517541 2 C py - 18 -2.659969 1 C py 75 2.659969 2 C py - 34 1.856791 1 C d 2 91 1.856791 2 C d 2 - - Vector 203 Occ=0.000000D+00 E= 9.533751D-01 Symmetry=eg - MO Center= -8.7D-14, -4.0D-13, 6.5D-14, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.584312 1 C py 72 -5.584312 2 C py - 18 -4.222863 1 C py 75 4.222863 2 C py - 14 -3.517541 1 C px 71 3.517541 2 C px - 17 2.659969 1 C px 74 -2.659969 2 C px - 30 -1.856791 1 C d -2 87 -1.856791 2 C d -2 - - Vector 204 Occ=0.000000D+00 E= 1.004243D+00 Symmetry=eg - MO Center= -3.6D-13, -5.2D-13, -3.4D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.312996 1 C px 74 -1.312996 2 C px - 291 -0.811038 5 Br px 441 0.811038 7 Br px - 14 -0.689304 1 C px 71 0.689304 2 C px - 288 0.606454 5 Br px 438 -0.606454 7 Br px - 141 -0.576769 3 Br px 366 0.576769 6 Br px - - Vector 205 Occ=0.000000D+00 E= 1.004243D+00 Symmetry=eg - MO Center= 1.9D-15, 1.7D-13, 1.5D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.312996 1 C py 75 -1.312996 2 C py - 217 -0.756518 4 Br py 517 0.756518 8 Br py - 15 -0.689304 1 C py 72 0.689304 2 C py - 142 -0.685808 3 Br py 367 0.685808 6 Br py - 214 0.557198 4 Br py 514 -0.557198 8 Br py - - Vector 206 Occ=0.000000D+00 E= 1.025425D+00 Symmetry=a1u - MO Center= -1.9D-13, 1.3D-13, -1.8D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.496074 4 Br py 291 0.496074 5 Br px - 441 0.496074 7 Br px 517 0.496074 8 Br py - 214 -0.421166 4 Br py 288 -0.421166 5 Br px - 438 -0.421166 7 Br px 514 -0.421166 8 Br py - 141 -0.363151 3 Br px 142 -0.363151 3 Br py - - Vector 207 Occ=0.000000D+00 E= 1.042123D+00 Symmetry=a2g - MO Center= -8.5D-14, -1.2D-13, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.633343 4 Br py 291 0.633343 5 Br px - 441 -0.633343 7 Br px 517 -0.633343 8 Br py - 214 -0.551682 4 Br py 288 -0.551682 5 Br px - 438 0.551682 7 Br px 514 0.551682 8 Br py - 141 -0.463639 3 Br px 142 -0.463639 3 Br py - - Vector 208 Occ=0.000000D+00 E= 1.047804D+00 Symmetry=eu - MO Center= -7.9D-13, 2.4D-13, 4.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.791757 1 C px 71 1.791757 2 C px - 125 1.518270 3 Br s 350 -1.518270 6 Br s - 15 -1.217082 1 C py 72 -1.217082 2 C py - 142 -1.187484 3 Br py 367 -1.187484 6 Br py - 141 1.134438 3 Br px 366 1.134438 6 Br px - - Vector 209 Occ=0.000000D+00 E= 1.047804D+00 Symmetry=eu - MO Center= 2.3D-13, 1.3D-13, -5.3D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.791757 1 C py 72 1.791757 2 C py - 292 1.541889 5 Br py 442 1.541889 7 Br py - 275 1.459852 5 Br s 425 -1.459852 7 Br s - 216 1.255804 4 Br px 516 1.255804 8 Br px - 14 1.217082 1 C px 71 1.217082 2 C px - - Vector 210 Occ=0.000000D+00 E= 1.068471D+00 Symmetry=eg - MO Center= 5.5D-13, -6.9D-13, -8.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.521469 1 C py 72 -2.521469 2 C py - 14 -1.800340 1 C px 71 1.800340 2 C px - 125 -1.792336 3 Br s 350 -1.792336 6 Br s - 142 1.342469 3 Br py 367 -1.342469 6 Br py - 141 -1.302919 3 Br px 366 1.302919 6 Br px - - Vector 211 Occ=0.000000D+00 E= 1.068471D+00 Symmetry=eg - MO Center= -2.9D-12, -3.4D-13, -3.1D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.521469 1 C px 71 -2.521469 2 C px - 15 1.800340 1 C py 72 -1.800340 2 C py - 200 -1.701742 4 Br s 216 1.700085 4 Br px - 500 -1.701742 8 Br s 516 -1.700085 8 Br px - 275 1.402676 5 Br s 425 1.402676 7 Br s - - Vector 212 Occ=0.000000D+00 E= 1.074670D+00 Symmetry=a1u - MO Center= -3.0D-13, -3.8D-13, -6.9D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 -0.384992 4 Br py 291 -0.384992 5 Br px - 441 -0.384992 7 Br px 517 -0.384992 8 Br py - 214 0.362352 4 Br py 288 0.362352 5 Br px - 438 0.362352 7 Br px 514 0.362352 8 Br py - 141 0.281834 3 Br px 142 0.281834 3 Br py - - Vector 213 Occ=0.000000D+00 E= 1.079162D+00 Symmetry=eu - MO Center= 8.7D-13, 1.3D-12, 4.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.434529 1 C px 71 2.434529 2 C px - 125 2.430966 3 Br s 350 -2.430966 6 Br s - 15 -1.653750 1 C py 72 -1.653750 2 C py - 200 -1.617548 4 Br s 500 1.617548 8 Br s - 142 -1.200068 3 Br py 367 -1.200068 6 Br py - - Vector 214 Occ=0.000000D+00 E= 1.079162D+00 Symmetry=eu - MO Center= -2.8D-12, -4.1D-12, -1.5D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.434529 1 C py 72 2.434529 2 C py - 275 2.337411 5 Br s 425 -2.337411 7 Br s - 200 -1.873145 4 Br s 500 1.873145 8 Br s - 14 1.653750 1 C px 71 1.653750 2 C px - 292 1.565215 5 Br py 442 1.565215 7 Br py - - Vector 215 Occ=0.000000D+00 E= 1.082606D+00 Symmetry=a1g - MO Center= 1.6D-12, 3.6D-12, -1.6D-13, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.039781 1 C s 64 3.039781 2 C s - 19 -1.696886 1 C pz 76 1.696886 2 C pz - 143 1.367187 3 Br pz 218 1.367187 4 Br pz - 293 1.367187 5 Br pz 368 -1.367187 6 Br pz - 443 -1.367187 7 Br pz 518 -1.367187 8 Br pz - - Vector 216 Occ=0.000000D+00 E= 1.103350D+00 Symmetry=a2g - MO Center= 1.7D-13, -7.9D-14, 1.2D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 179 0.383401 3 Br f 2 404 -0.383401 6 Br f 2 - 250 0.332035 4 Br f -2 325 -0.332035 5 Br f -2 - 475 0.332035 7 Br f -2 550 -0.332035 8 Br f -2 - 254 -0.191701 4 Br f 2 329 -0.191701 5 Br f 2 - 479 0.191701 7 Br f 2 554 0.191701 8 Br f 2 - - Vector 217 Occ=0.000000D+00 E= 1.109214D+00 Symmetry=eg - MO Center= 1.2D-12, 1.2D-12, 4.7D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.151471 1 C px 71 -3.151471 2 C px - 125 2.321101 3 Br s 350 2.321101 6 Br s - 15 -1.882422 1 C py 72 1.882422 2 C py - 200 -1.667307 4 Br s 500 -1.667307 8 Br s - 141 1.546152 3 Br px 366 -1.546152 6 Br px - - Vector 218 Occ=0.000000D+00 E= 1.109214D+00 Symmetry=eg - MO Center= 8.6D-13, -2.1D-13, 2.6D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.151471 1 C py 72 -3.151471 2 C py - 275 2.302708 5 Br s 425 2.302708 7 Br s - 292 1.987730 5 Br py 442 -1.987730 7 Br py - 14 1.882422 1 C px 71 -1.882422 2 C px - 200 -1.717556 4 Br s 500 -1.717556 8 Br s - - Vector 219 Occ=0.000000D+00 E= 1.137565D+00 Symmetry=eu - MO Center= 5.6D-13, 5.6D-13, -2.4D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.378803 3 Br s 350 -4.378803 6 Br s - 200 -2.918574 4 Br s 500 2.918574 8 Br s - 17 2.285235 1 C px 74 2.285235 2 C px - 14 2.178704 1 C px 71 2.178704 2 C px - 142 -1.614173 3 Br py 367 -1.614173 6 Br py - - Vector 220 Occ=0.000000D+00 E= 1.137565D+00 Symmetry=eu - MO Center= -8.5D-15, -5.6D-13, -2.9D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 4.213143 5 Br s 425 -4.213143 7 Br s - 200 -3.371167 4 Br s 500 3.371167 8 Br s - 18 2.285235 1 C py 75 2.285235 2 C py - 15 2.178704 1 C py 72 2.178704 2 C py - 292 1.989366 5 Br py 442 1.989366 7 Br py - - Vector 221 Occ=0.000000D+00 E= 1.138090D+00 Symmetry=a2u - MO Center= 1.6D-13, 6.6D-14, 2.9D-14, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.394636 1 C pz 73 8.394636 2 C pz - 32 -2.819140 1 C d 0 89 2.819140 2 C d 0 - 7 -2.675040 1 C s 64 2.675040 2 C s - 6 -2.484962 1 C s 63 2.484962 2 C s - 125 -1.286919 3 Br s 200 -1.286919 4 Br s - - Vector 222 Occ=0.000000D+00 E= 1.165148D+00 Symmetry=a2g - MO Center= -2.4D-12, -5.8D-13, 2.9D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.428551 4 Br py 291 0.428551 5 Br px - 441 -0.428551 7 Br px 517 -0.428551 8 Br py - 214 -0.361660 4 Br py 288 -0.361660 5 Br px - 438 0.361660 7 Br px 514 0.361660 8 Br py - 141 -0.313721 3 Br px 142 -0.313721 3 Br py - - Vector 223 Occ=0.000000D+00 E= 1.174162D+00 Symmetry=eu - MO Center= 2.7D-13, 3.1D-12, 1.6D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.301912 1 C px 71 3.301912 2 C px - 15 -2.230318 1 C py 72 -2.230318 2 C py - 142 -1.879101 3 Br py 367 -1.879101 6 Br py - 141 1.860913 3 Br px 366 1.860913 6 Br px - 216 1.692533 4 Br px 516 1.692533 8 Br px - - Vector 224 Occ=0.000000D+00 E= 1.174162D+00 Symmetry=eu - MO Center= 1.7D-12, -1.0D-12, 4.7D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.301912 1 C py 72 3.301912 2 C py - 292 2.465353 5 Br py 442 2.465353 7 Br py - 14 2.230318 1 C px 71 2.230318 2 C px - 216 1.976315 4 Br px 516 1.976315 8 Br px - 34 1.669368 1 C d 2 91 -1.669368 2 C d 2 - - Vector 225 Occ=0.000000D+00 E= 1.174211D+00 Symmetry=eg - MO Center= 5.9D-14, -1.7D-12, -9.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 3.029507 1 C px 74 -3.029507 2 C px - 125 2.223140 3 Br s 350 2.223140 6 Br s - 200 -2.032695 4 Br s 500 -2.032695 8 Br s - 18 -1.068760 1 C py 75 1.068760 2 C py - 291 -1.029184 5 Br px 441 1.029184 7 Br px - - Vector 226 Occ=0.000000D+00 E= 1.174211D+00 Symmetry=eg - MO Center= 1.5D-12, 8.5D-13, 9.1D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 3.029507 1 C py 75 -3.029507 2 C py - 275 2.457108 5 Br s 425 2.457108 7 Br s - 200 -1.393484 4 Br s 500 -1.393484 8 Br s - 17 1.068760 1 C px 74 -1.068760 2 C px - 125 -1.063624 3 Br s 350 -1.063624 6 Br s - - Vector 227 Occ=0.000000D+00 E= 1.203022D+00 Symmetry=eg - MO Center= 1.7D-12, -7.4D-12, -1.9D-11, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.315626 3 Br s 350 3.315626 6 Br s - 15 -2.946055 1 C py 72 2.946055 2 C py - 14 2.318125 1 C px 71 -2.318125 2 C px - 275 -2.000326 5 Br s 425 -2.000326 7 Br s - 141 1.902645 3 Br px 142 -1.909850 3 Br py - - Vector 228 Occ=0.000000D+00 E= 1.203022D+00 Symmetry=eg - MO Center= 1.6D-13, -1.4D-13, 1.2D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -3.069166 4 Br s 500 -3.069166 8 Br s - 14 2.946055 1 C px 71 -2.946055 2 C px - 275 2.673667 5 Br s 425 2.673667 7 Br s - 216 2.406036 4 Br px 516 -2.406036 8 Br px - 15 2.318125 1 C py 72 -2.318125 2 C py - - Vector 229 Occ=0.000000D+00 E= 1.208911D+00 Symmetry=eu - MO Center= -5.0D-12, 5.7D-12, 2.8D-11, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.544734 1 C px 71 3.544734 2 C px - 125 3.412551 3 Br s 350 -3.412551 6 Br s - 15 -2.400125 1 C py 72 -2.400125 2 C py - 200 -2.275292 4 Br s 500 2.275292 8 Br s - 141 1.908365 3 Br px 366 1.908365 6 Br px - - Vector 230 Occ=0.000000D+00 E= 1.208911D+00 Symmetry=eu - MO Center= 5.9D-12, 4.8D-12, -2.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.544734 1 C py 72 3.544734 2 C py - 275 3.283878 5 Br s 425 -3.283878 7 Br s - 200 -2.626834 4 Br s 500 2.626834 8 Br s - 14 2.400125 1 C px 71 2.400125 2 C px - 292 2.391355 5 Br py 442 2.391355 7 Br py - - Vector 231 Occ=0.000000D+00 E= 1.225693D+00 Symmetry=a1g - MO Center= -1.9D-12, -2.3D-12, 6.2D-13, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 11.195521 1 C s 64 11.195521 2 C s - 125 -4.537970 3 Br s 200 -4.537970 4 Br s - 275 -4.537970 5 Br s 350 -4.537970 6 Br s - 425 -4.537970 7 Br s 500 -4.537970 8 Br s - 216 3.446122 4 Br px 292 -3.446122 5 Br py - - Vector 232 Occ=0.000000D+00 E= 1.248348D+00 Symmetry=a2u - MO Center= 6.6D-14, 4.0D-13, -1.3D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.485532 1 C pz 73 7.485532 2 C pz - 32 -2.516886 1 C d 0 89 2.516886 2 C d 0 - 6 -2.039288 1 C s 63 2.039288 2 C s - 19 -1.744716 1 C pz 76 -1.744716 2 C pz - 216 1.584042 4 Br px 292 -1.584042 5 Br py - - Vector 233 Occ=0.000000D+00 E= 1.251235D+00 Symmetry=a2g - MO Center= -2.5D-11, 2.2D-11, -1.3D-11, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.950704 4 Br py 291 0.950704 5 Br px - 441 -0.950704 7 Br px 517 -0.950704 8 Br py - 214 -0.775328 4 Br py 288 -0.775328 5 Br px - 438 0.775328 7 Br px 514 0.775328 8 Br py - 141 -0.695964 3 Br px 142 -0.695964 3 Br py - - Vector 234 Occ=0.000000D+00 E= 1.252146D+00 Symmetry=eu - MO Center= -5.6D-12, -3.7D-11, -1.1D-10, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.038131 1 C px 71 8.038131 2 C px - 125 5.416057 3 Br s 350 -5.416057 6 Br s - 15 -4.179384 1 C py 72 -4.179384 2 C py - 200 -4.189445 4 Br s 500 4.189445 8 Br s - 216 3.688017 4 Br px 516 3.688017 8 Br px - - Vector 235 Occ=0.000000D+00 E= 1.252146D+00 Symmetry=eu - MO Center= 2.9D-11, -1.5D-11, 1.8D-12, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.038131 1 C py 72 8.038131 2 C py - 275 5.545740 5 Br s 425 -5.545740 7 Br s - 292 4.859409 5 Br py 442 4.859409 7 Br py - 14 4.179384 1 C px 71 4.179384 2 C px - 200 -3.835147 4 Br s 500 3.835147 8 Br s - - Vector 236 Occ=0.000000D+00 E= 1.254481D+00 Symmetry=a1u - MO Center= -3.5D-12, 2.4D-12, 1.3D-11, r^2= 8.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 217 0.840844 4 Br py 291 0.840844 5 Br px - 441 0.840844 7 Br px 517 0.840844 8 Br py - 214 -0.694763 4 Br py 288 -0.694763 5 Br px - 438 -0.694763 7 Br px 514 -0.694763 8 Br py - 141 -0.615541 3 Br px 142 -0.615541 3 Br py - - Vector 237 Occ=0.000000D+00 E= 1.263744D+00 Symmetry=eg - MO Center= -5.2D-12, 2.7D-11, 1.1D-10, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.563696 1 C px 71 -5.563696 2 C px - 125 4.644764 3 Br s 350 4.644764 6 Br s - 200 -3.997023 4 Br s 500 -3.997023 8 Br s - 216 2.597638 4 Br px 516 -2.597638 8 Br px - 142 -2.526310 3 Br py 367 2.526310 6 Br py - - Vector 238 Occ=0.000000D+00 E= 1.263744D+00 Symmetry=eg - MO Center= 7.2D-12, -1.2D-12, -1.2D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.563696 1 C py 72 -5.563696 2 C py - 275 4.989338 5 Br s 425 4.989338 7 Br s - 292 3.421722 5 Br py 442 -3.421722 7 Br py - 200 -3.055629 4 Br s 500 -3.055629 8 Br s - 14 2.292855 1 C px 71 -2.292855 2 C px - - Vector 239 Occ=0.000000D+00 E= 1.290307D+00 Symmetry=a1g - MO Center= -1.5D-12, -4.3D-13, -1.5D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.407731 1 C s 63 1.407731 2 C s - 7 -0.822129 1 C s 64 -0.822129 2 C s - 13 0.432785 1 C pz 70 -0.432785 2 C pz - 216 0.360958 4 Br px 292 -0.360958 5 Br py - 442 0.360958 7 Br py 516 -0.360958 8 Br px - - Vector 240 Occ=0.000000D+00 E= 1.319508D+00 Symmetry=eg - MO Center= -1.0D-13, 1.8D-13, -9.9D-13, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.453877 3 Br s 350 3.453877 6 Br s - 275 -3.053600 5 Br s 425 -3.053600 7 Br s - 18 -2.945563 1 C py 75 2.945563 2 C py - 15 -2.699504 1 C py 72 2.699504 2 C py - 292 -2.206462 5 Br py 442 2.206462 7 Br py - - Vector 241 Occ=0.000000D+00 E= 1.319508D+00 Symmetry=eg - MO Center= -1.8D-13, 3.8D-13, -1.4D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 3.757094 4 Br s 500 3.757094 8 Br s - 17 -2.945563 1 C px 74 2.945563 2 C px - 216 -2.856014 4 Br px 516 2.856014 8 Br px - 14 -2.699504 1 C px 71 2.699504 2 C px - 275 -2.225198 5 Br s 425 -2.225198 7 Br s - - Vector 242 Occ=0.000000D+00 E= 1.334355D+00 Symmetry=a2u - MO Center= 6.2D-14, -1.6D-14, 1.2D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.042229 1 C s 64 -5.042229 2 C s - 6 -1.112983 1 C s 63 1.112983 2 C s - 16 -0.591419 1 C pz 73 -0.591419 2 C pz - 125 -0.463785 3 Br s 200 -0.463785 4 Br s - 275 -0.463785 5 Br s 350 0.463785 6 Br s - - Vector 243 Occ=0.000000D+00 E= 1.370207D+00 Symmetry=eu - MO Center= 1.1D-13, -8.9D-14, -8.0D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.995484 3 Br s 350 -1.995484 6 Br s - 143 -1.396958 3 Br pz 368 -1.396958 6 Br pz - 200 -1.296123 4 Br s 500 1.296123 8 Br s - 17 1.150422 1 C px 74 1.150422 2 C px - 218 0.907363 4 Br pz 518 0.907363 8 Br pz - - Vector 244 Occ=0.000000D+00 E= 1.370207D+00 Symmetry=eu - MO Center= 1.7D-13, 1.9D-14, 8.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.900410 5 Br s 425 -1.900410 7 Br s - 200 -1.555870 4 Br s 500 1.555870 8 Br s - 293 -1.330400 5 Br pz 443 -1.330400 7 Br pz - 18 1.150422 1 C py 75 1.150422 2 C py - 218 1.089202 4 Br pz 518 1.089202 8 Br pz - - Vector 245 Occ=0.000000D+00 E= 1.389984D+00 Symmetry=a1g - MO Center= 1.4D-12, -5.6D-13, -2.4D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.324348 1 C s 64 6.324348 2 C s - 6 3.096093 1 C s 63 3.096093 2 C s - 16 2.853289 1 C pz 73 -2.853289 2 C pz - 125 -2.746437 3 Br s 200 -2.746437 4 Br s - 275 -2.746437 5 Br s 350 -2.746437 6 Br s - - Vector 246 Occ=0.000000D+00 E= 1.431221D+00 Symmetry=eg - MO Center= 3.2D-12, -5.2D-12, 7.5D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.896846 1 C py 72 -3.896846 2 C py - 14 -3.233758 1 C px 71 3.233758 2 C px - 18 -3.015416 1 C py 75 3.015416 2 C py - 17 2.502313 1 C px 74 -2.502313 2 C px - 31 -2.098151 1 C d -1 88 -2.098151 2 C d -1 - - Vector 247 Occ=0.000000D+00 E= 1.431221D+00 Symmetry=eg - MO Center= -9.2D-12, -5.5D-12, 7.1D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.896846 1 C px 71 -3.896846 2 C px - 15 3.233758 1 C py 72 -3.233758 2 C py - 17 -3.015416 1 C px 74 3.015416 2 C px - 18 -2.502313 1 C py 75 2.502313 2 C py - 33 2.098151 1 C d 1 90 2.098151 2 C d 1 - - Vector 248 Occ=0.000000D+00 E= 1.434155D+00 Symmetry=a2u - MO Center= 1.8D-12, 1.2D-11, -2.4D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 25.493433 1 C s 64 -25.493433 2 C s - 16 -5.301976 1 C pz 73 -5.301976 2 C pz - 125 -4.264742 3 Br s 200 -4.264742 4 Br s - 275 -4.264742 5 Br s 350 4.264742 6 Br s - 425 4.264742 7 Br s 500 4.264742 8 Br s - - Vector 249 Occ=0.000000D+00 E= 1.438113D+00 Symmetry=eu - MO Center= 1.5D-12, -8.5D-13, 1.3D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.446458 1 C d 2 91 -1.446458 2 C d 2 - 166 0.794072 3 Br d 2 391 -0.794072 6 Br d 2 - 18 -0.676240 1 C py 75 -0.676240 2 C py - 237 -0.523359 4 Br d -2 537 0.523359 8 Br d -2 - 142 0.505870 3 Br py 367 0.505870 6 Br py - - Vector 250 Occ=0.000000D+00 E= 1.438113D+00 Symmetry=eu - MO Center= 1.1D-13, 9.0D-13, 3.3D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.446458 1 C d -2 87 -1.446458 2 C d -2 - 17 -0.676240 1 C px 74 -0.676240 2 C px - 291 0.645316 5 Br px 441 0.645316 7 Br px - 312 0.634273 5 Br d -2 462 -0.634273 7 Br d -2 - 217 -0.507845 4 Br py 517 -0.507845 8 Br py - - Vector 251 Occ=0.000000D+00 E= 1.460923D+00 Symmetry=a2u - MO Center= 3.2D-13, 2.2D-13, -4.7D-13, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.542500 1 C pz 73 2.542500 2 C pz - 32 -2.224421 1 C d 0 89 2.224421 2 C d 0 - 19 2.045554 1 C pz 76 2.045554 2 C pz - 6 -1.715072 1 C s 63 1.715072 2 C s - 125 -1.565792 3 Br s 200 -1.565792 4 Br s - - Vector 252 Occ=0.000000D+00 E= 1.467459D+00 Symmetry=a1u - MO Center= -4.3D-13, -2.8D-13, -1.9D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.571984 4 Br d -1 310 -0.571984 5 Br d 1 - 460 0.571984 7 Br d 1 533 -0.571984 8 Br d -1 - 158 -0.418721 3 Br d -1 160 0.418721 3 Br d 1 - 383 0.418721 6 Br d -1 385 -0.418721 6 Br d 1 - 238 -0.409984 4 Br d -1 315 0.409984 5 Br d 1 - - Vector 253 Occ=0.000000D+00 E= 1.494204D+00 Symmetry=a1g - MO Center= 2.2D-14, -5.5D-14, 5.9D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.223830 1 C s 64 2.223830 2 C s - 19 -1.953865 1 C pz 76 1.953865 2 C pz - 16 1.540190 1 C pz 73 -1.540190 2 C pz - 125 -0.740299 3 Br s 200 -0.740299 4 Br s - 275 -0.740299 5 Br s 350 -0.740299 6 Br s - - Vector 254 Occ=0.000000D+00 E= 1.514015D+00 Symmetry=eu - MO Center= 1.1D-12, 6.0D-13, -3.3D-13, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 12.960096 3 Br s 350 -12.960096 6 Br s - 200 -10.240905 4 Br s 500 10.240905 8 Br s - 14 8.806318 1 C px 71 8.806318 2 C px - 216 6.183327 4 Br px 516 6.183327 8 Br px - 142 -5.824107 3 Br py 367 -5.824107 6 Br py - - Vector 255 Occ=0.000000D+00 E= 1.514015D+00 Symmetry=eu - MO Center= 5.4D-13, -5.8D-13, -1.4D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 13.395104 5 Br s 425 -13.395104 7 Br s - 200 -9.052440 4 Br s 500 9.052440 8 Br s - 15 8.806318 1 C py 72 8.806318 2 C py - 292 8.156602 5 Br py 442 8.156602 7 Br py - 216 5.551964 4 Br px 516 5.551964 8 Br px - - Vector 256 Occ=0.000000D+00 E= 1.536693D+00 Symmetry=eu - MO Center= 8.5D-12, -4.9D-12, 2.4D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 4.023201 3 Br s 350 -4.023201 6 Br s - 200 -2.681881 4 Br s 500 2.681881 8 Br s - 14 2.304875 1 C px 71 2.304875 2 C px - 141 1.834843 3 Br px 142 -1.831677 3 Br py - 366 1.834843 6 Br px 367 -1.831677 6 Br py - - Vector 257 Occ=0.000000D+00 E= 1.536693D+00 Symmetry=eu - MO Center= 7.2D-13, -6.1D-14, 4.0D-13, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.871181 5 Br s 425 -3.871181 7 Br s - 200 -3.097208 4 Br s 500 3.097208 8 Br s - 292 2.408649 5 Br py 442 2.408649 7 Br py - 15 2.304875 1 C py 72 2.304875 2 C py - 216 1.925879 4 Br px 516 1.925879 8 Br px - - Vector 258 Occ=0.000000D+00 E= 1.540241D+00 Symmetry=a1g - MO Center= -1.1D-11, 5.5D-12, -1.0D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.725570 1 C s 63 1.725570 2 C s - 7 -1.027861 1 C s 64 -1.027861 2 C s - 159 -0.588144 3 Br d 0 234 -0.588144 4 Br d 0 - 309 -0.588144 5 Br d 0 384 -0.588144 6 Br d 0 - 459 -0.588144 7 Br d 0 534 -0.588144 8 Br d 0 - - Vector 259 Occ=0.000000D+00 E= 1.563912D+00 Symmetry=eg - MO Center= -3.1D-12, -1.8D-12, -2.4D-12, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 5.064425 1 C px 74 -5.064425 2 C px - 200 -3.779543 4 Br s 500 -3.779543 8 Br s - 33 -3.388857 1 C d 1 90 -3.388857 2 C d 1 - 125 3.305068 3 Br s 350 3.305068 6 Br s - 216 1.903007 4 Br px 516 -1.903007 8 Br px - - Vector 260 Occ=0.000000D+00 E= 1.563912D+00 Symmetry=eg - MO Center= 6.9D-13, -1.5D-14, 5.4D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 5.064425 1 C py 75 -5.064425 2 C py - 275 4.090302 5 Br s 425 4.090302 7 Br s - 31 3.388857 1 C d -1 88 3.388857 2 C d -1 - 125 -2.456059 3 Br s 350 -2.456059 6 Br s - 292 2.141712 5 Br py 442 -2.141712 7 Br py - - Vector 261 Occ=0.000000D+00 E= 1.577976D+00 Symmetry=eu - MO Center= -2.6D-13, 2.4D-13, -1.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.766622 5 Br s 425 -1.766622 7 Br s - 200 -1.413792 4 Br s 500 1.413792 8 Br s - 15 1.236842 1 C py 72 1.236842 2 C py - 274 -1.082692 5 Br s 424 1.082692 7 Br s - 292 0.978190 5 Br py 442 0.978190 7 Br py - - Vector 262 Occ=0.000000D+00 E= 1.577976D+00 Symmetry=eu - MO Center= -1.0D-13, -1.3D-12, -1.3D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.836213 3 Br s 350 -1.836213 6 Br s - 14 1.236842 1 C px 71 1.236842 2 C px - 200 -1.223666 4 Br s 500 1.223666 8 Br s - 124 -1.125341 3 Br s 349 1.125341 6 Br s - 291 -0.992370 5 Br px 441 -0.992370 7 Br px - - Vector 263 Occ=0.000000D+00 E= 1.583118D+00 Symmetry=a2u - MO Center= 8.2D-14, -2.8D-14, 6.5D-13, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 17.316518 1 C s 64 -17.316518 2 C s - 6 4.751634 1 C s 63 -4.751634 2 C s - 16 -3.795234 1 C pz 73 -3.795234 2 C pz - 125 -3.251037 3 Br s 200 -3.251037 4 Br s - 275 -3.251037 5 Br s 350 3.251037 6 Br s - - Vector 264 Occ=0.000000D+00 E= 1.588887D+00 Symmetry=eg - MO Center= 3.3D-12, 2.1D-12, 3.2D-12, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 1.628698 4 Br s 500 1.628698 8 Br s - 14 -1.382898 1 C px 71 1.382898 2 C px - 33 1.344266 1 C d 1 90 1.344266 2 C d 1 - 17 -1.168889 1 C px 74 1.168889 2 C px - 216 -1.027664 4 Br px 516 1.027664 8 Br px - - Vector 265 Occ=0.000000D+00 E= 1.588887D+00 Symmetry=eg - MO Center= 6.0D-14, -2.7D-13, -8.7D-13, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.522058 5 Br s 425 1.522058 7 Br s - 15 1.382898 1 C py 72 -1.382898 2 C py - 31 1.344266 1 C d -1 88 1.344266 2 C d -1 - 125 -1.298930 3 Br s 350 -1.298930 6 Br s - 18 1.168889 1 C py 75 -1.168889 2 C py - - Vector 266 Occ=0.000000D+00 E= 1.633753D+00 Symmetry=eg - MO Center= -9.3D-13, 6.3D-13, 9.7D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.012620 3 Br s 350 6.012620 6 Br s - 14 5.356395 1 C px 71 -5.356395 2 C px - 200 -5.190790 4 Br s 500 -5.190790 8 Br s - 17 3.168404 1 C px 74 -3.168404 2 C px - 142 -3.056249 3 Br py 216 3.064788 4 Br px - - Vector 267 Occ=0.000000D+00 E= 1.633753D+00 Symmetry=eg - MO Center= 1.3D-13, -7.5D-13, 1.5D-12, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 6.468292 5 Br s 425 6.468292 7 Br s - 15 5.356395 1 C py 72 -5.356395 2 C py - 292 4.075500 5 Br py 442 -4.075500 7 Br py - 200 -3.945871 4 Br s 500 -3.945871 8 Br s - 18 3.168404 1 C py 75 -3.168404 2 C py - - Vector 268 Occ=0.000000D+00 E= 1.639014D+00 Symmetry=a1g - MO Center= 1.9D-12, -4.9D-14, 4.0D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 9.233269 1 C s 64 9.233269 2 C s - 125 -3.516428 3 Br s 200 -3.516428 4 Br s - 275 -3.516428 5 Br s 350 -3.516428 6 Br s - 425 -3.516428 7 Br s 500 -3.516428 8 Br s - 19 2.559059 1 C pz 76 -2.559059 2 C pz - - Vector 269 Occ=0.000000D+00 E= 1.716259D+00 Symmetry=eg - MO Center= 3.0D-12, -5.3D-12, 1.2D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 6.663745 3 Br s 350 6.663745 6 Br s - 15 -5.618832 1 C py 72 5.618832 2 C py - 18 -4.670189 1 C py 75 4.670189 2 C py - 14 4.355115 1 C px 71 -4.355115 2 C px - 275 -4.063065 5 Br s 425 -4.063065 7 Br s - - Vector 270 Occ=0.000000D+00 E= 1.716259D+00 Symmetry=eg - MO Center= 6.5D-13, 9.8D-13, -4.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 6.193126 4 Br s 500 6.193126 8 Br s - 14 -5.618832 1 C px 71 5.618832 2 C px - 275 -5.348818 5 Br s 425 -5.348818 7 Br s - 17 -4.670189 1 C px 74 4.670189 2 C px - 15 -4.355115 1 C py 72 4.355115 2 C py - - Vector 271 Occ=0.000000D+00 E= 1.740822D+00 Symmetry=a2g - MO Center= -4.2D-13, -1.9D-13, 1.4D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 233 0.569776 4 Br d -1 310 -0.569776 5 Br d 1 - 460 -0.569776 7 Br d 1 533 0.569776 8 Br d -1 - 238 -0.557177 4 Br d -1 315 0.557177 5 Br d 1 - 465 0.557177 7 Br d 1 538 -0.557177 8 Br d -1 - 158 -0.417105 3 Br d -1 160 0.417105 3 Br d 1 - - Vector 272 Occ=0.000000D+00 E= 1.745734D+00 Symmetry=a2u - MO Center= -3.3D-12, 1.4D-12, 6.5D-13, r^2= 8.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 13.509186 1 C pz 73 13.509186 2 C pz - 7 -11.753974 1 C s 64 11.753974 2 C s - 19 5.561191 1 C pz 76 5.561191 2 C pz - 125 -3.858240 3 Br s 200 -3.858240 4 Br s - 275 -3.858240 5 Br s 350 3.858240 6 Br s - - Vector 273 Occ=0.000000D+00 E= 1.776838D+00 Symmetry=eu - MO Center= 1.6D-13, 7.8D-16, 3.6D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.753352 1 C py 72 2.753352 2 C py - 275 2.700472 5 Br s 425 -2.700472 7 Br s - 200 -2.160891 4 Br s 500 2.160891 8 Br s - 14 1.865410 1 C px 71 1.865410 2 C px - 292 1.777441 5 Br py 442 1.777441 7 Br py - - Vector 274 Occ=0.000000D+00 E= 1.776838D+00 Symmetry=eu - MO Center= -5.1D-12, -3.3D-12, -2.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.806709 3 Br s 350 -2.806709 6 Br s - 14 2.753352 1 C px 71 2.753352 2 C px - 15 -1.865410 1 C py 72 -1.865410 2 C py - 200 -1.870645 4 Br s 500 1.870645 8 Br s - 142 -1.390532 3 Br py 367 -1.390532 6 Br py - - Vector 275 Occ=0.000000D+00 E= 1.797778D+00 Symmetry=a1g - MO Center= 3.3D-12, -2.5D-12, 7.6D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.092994 1 C s 64 4.092994 2 C s - 125 -1.825937 3 Br s 200 -1.825937 4 Br s - 275 -1.825937 5 Br s 350 -1.825937 6 Br s - 425 -1.825937 7 Br s 500 -1.825937 8 Br s - 16 -1.806853 1 C pz 73 1.806853 2 C pz - - Vector 276 Occ=0.000000D+00 E= 1.823204D+00 Symmetry=eg - MO Center= -5.2D-12, 6.3D-12, -2.5D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -5.679446 4 Br s 500 -5.679446 8 Br s - 14 5.195935 1 C px 71 -5.195935 2 C px - 125 4.437558 3 Br s 350 4.437558 6 Br s - 216 4.042387 4 Br px 516 -4.042387 8 Br px - 141 2.527757 3 Br px 366 -2.527757 6 Br px - - Vector 277 Occ=0.000000D+00 E= 1.823204D+00 Symmetry=eg - MO Center= -6.9D-14, -3.8D-12, 1.0D-12, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 5.841055 5 Br s 425 5.841055 7 Br s - 15 5.195935 1 C py 72 -5.195935 2 C py - 292 4.143080 5 Br py 442 -4.143080 7 Br py - 125 -3.996034 3 Br s 350 -3.996034 6 Br s - 142 2.326370 3 Br py 367 -2.326370 6 Br py - - Vector 278 Occ=0.000000D+00 E= 1.844106D+00 Symmetry=a1g - MO Center= 1.1D-12, -7.6D-13, -3.1D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.950611 1 C s 63 2.950611 2 C s - 32 -2.616794 1 C d 0 89 -2.616794 2 C d 0 - 7 1.065871 1 C s 64 1.065871 2 C s - 5 -0.981724 1 C s 62 -0.981724 2 C s - 240 0.938397 4 Br d 1 313 0.938397 5 Br d -1 - - Vector 279 Occ=0.000000D+00 E= 1.859249D+00 Symmetry=eg - MO Center= -3.7D-12, 1.0D-12, -7.5D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.880786 1 C d 1 90 1.880786 2 C d 1 - 14 1.405010 1 C px 71 -1.405010 2 C px - 125 -0.951457 3 Br s 350 -0.951457 6 Br s - 200 0.916370 4 Br s 500 0.916370 8 Br s - 216 -0.903765 4 Br px 516 0.903765 8 Br px - - Vector 280 Occ=0.000000D+00 E= 1.859249D+00 Symmetry=eg - MO Center= -4.8D-12, -2.2D-12, -2.2D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.880786 1 C d -1 88 1.880786 2 C d -1 - 15 -1.405010 1 C py 72 1.405010 2 C py - 275 1.078390 5 Br s 425 1.078390 7 Br s - 292 0.981348 5 Br py 442 -0.981348 7 Br py - 237 -0.795162 4 Br d -2 314 -0.797838 5 Br d 0 - - Vector 281 Occ=0.000000D+00 E= 1.870376D+00 Symmetry=eu - MO Center= 3.7D-12, 3.4D-12, 3.5D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.944355 1 C py 75 1.944355 2 C py - 34 -1.879346 1 C d 2 91 1.879346 2 C d 2 - 275 1.513418 5 Br s 425 -1.513418 7 Br s - 274 -1.504614 5 Br s 424 1.504614 7 Br s - 17 1.317085 1 C px 74 1.317085 2 C px - - Vector 282 Occ=0.000000D+00 E= 1.870376D+00 Symmetry=eu - MO Center= 5.6D-12, -1.7D-12, 1.8D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.944355 1 C px 74 1.944355 2 C px - 30 -1.879346 1 C d -2 87 1.879346 2 C d -2 - 125 1.572889 3 Br s 350 -1.572889 6 Br s - 124 -1.563739 3 Br s 349 1.563739 6 Br s - 18 -1.317085 1 C py 75 -1.317085 2 C py - - Vector 283 Occ=0.000000D+00 E= 1.883242D+00 Symmetry=a1u - MO Center= 4.1D-13, 8.9D-13, -2.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.694563 3 Br d 2 391 -0.694563 6 Br d 2 - 161 -0.628431 3 Br d 2 386 0.628431 6 Br d 2 - 237 0.601509 4 Br d -2 312 -0.601509 5 Br d -2 - 462 0.601509 7 Br d -2 537 -0.601509 8 Br d -2 - 232 -0.544237 4 Br d -2 307 0.544237 5 Br d -2 - - Vector 284 Occ=0.000000D+00 E= 1.890524D+00 Symmetry=a2u - MO Center= 7.5D-12, 3.6D-12, 1.7D-13, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.488465 1 C pz 73 10.488465 2 C pz - 7 -6.316614 1 C s 64 6.316614 2 C s - 32 -3.961310 1 C d 0 89 3.961310 2 C d 0 - 125 -2.829436 3 Br s 200 -2.829436 4 Br s - 275 -2.829436 5 Br s 350 2.829436 6 Br s - - Vector 285 Occ=0.000000D+00 E= 1.902416D+00 Symmetry=eu - MO Center= 1.7D-12, 3.2D-12, 1.4D-11, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.492624 1 C px 71 3.492624 2 C px - 216 2.782082 4 Br px 516 2.782082 8 Br px - 17 -2.174323 1 C px 74 -2.174323 2 C px - 141 2.050805 3 Br px 366 2.050805 6 Br px - 200 -1.737466 4 Br s 500 1.737466 8 Br s - - Vector 286 Occ=0.000000D+00 E= 1.902416D+00 Symmetry=eu - MO Center= -1.5D-12, -5.3D-14, 1.1D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.492624 1 C py 72 3.492624 2 C py - 292 2.888275 5 Br py 442 2.888275 7 Br py - 18 -2.174323 1 C py 75 -2.174323 2 C py - 142 1.838417 3 Br py 275 1.836355 5 Br s - 367 1.838417 6 Br py 425 -1.836355 7 Br s - - Vector 287 Occ=0.000000D+00 E= 1.924810D+00 Symmetry=a2g - MO Center= 2.1D-12, -4.7D-13, 2.0D-12, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.829616 3 Br d 2 391 0.829616 6 Br d 2 - 237 0.718468 4 Br d -2 312 -0.718468 5 Br d -2 - 462 -0.718468 7 Br d -2 537 0.718468 8 Br d -2 - 161 -0.630116 3 Br d 2 386 -0.630116 6 Br d 2 - 232 -0.545696 4 Br d -2 307 0.545696 5 Br d -2 - - Vector 288 Occ=0.000000D+00 E= 1.998021D+00 Symmetry=eu - MO Center= -1.9D-13, -4.6D-13, -1.4D-12, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 3.027557 3 Br s 349 -3.027557 6 Br s - 199 -2.175349 4 Br s 499 2.175349 8 Br s - 123 -2.072475 3 Br s 348 2.072475 6 Br s - 30 1.913541 1 C d -2 87 -1.913541 2 C d -2 - 14 1.864340 1 C px 71 1.864340 2 C px - - Vector 289 Occ=0.000000D+00 E= 1.998021D+00 Symmetry=eu - MO Center= -2.1D-13, -1.9D-13, 5.6D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 3.003899 5 Br s 424 -3.003899 7 Br s - 199 -2.239984 4 Br s 499 2.239984 8 Br s - 273 -2.056280 5 Br s 423 2.056280 7 Br s - 34 1.913541 1 C d 2 91 -1.913541 2 C d 2 - 15 1.864340 1 C py 72 1.864340 2 C py - - Vector 290 Occ=0.000000D+00 E= 2.064603D+00 Symmetry=a2u - MO Center= -5.8D-13, 1.5D-13, 2.1D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.138258 1 C pz 73 1.138258 2 C pz - 124 1.113132 3 Br s 199 1.113132 4 Br s - 274 1.113132 5 Br s 349 -1.113132 6 Br s - 424 -1.113132 7 Br s 499 -1.113132 8 Br s - 6 0.947171 1 C s 63 -0.947171 2 C s - - Vector 291 Occ=0.000000D+00 E= 2.094176D+00 Symmetry=eg - MO Center= 1.2D-12, -2.6D-13, 9.2D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.911851 1 C px 71 -3.911851 2 C px - 124 2.086479 3 Br s 349 2.086479 6 Br s - 216 1.890891 4 Br px 516 -1.890891 8 Br px - 123 -1.829825 3 Br s 199 -1.832176 4 Br s - 348 -1.829825 6 Br s 499 -1.832176 8 Br s - - Vector 292 Occ=0.000000D+00 E= 2.094176D+00 Symmetry=eg - MO Center= 5.3D-14, 1.6D-13, -3.4D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.911851 1 C py 72 -3.911851 2 C py - 292 2.379531 5 Br py 442 -2.379531 7 Br py - 274 2.262437 5 Br s 424 2.262437 7 Br s - 273 -1.984138 5 Br s 423 -1.984138 7 Br s - 275 1.925952 5 Br s 425 1.925952 7 Br s - - Vector 293 Occ=0.000000D+00 E= 2.108994D+00 Symmetry=a1u - MO Center= 3.9D-14, 2.8D-14, -3.7D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.615379 1 C f -3 48 0.615379 1 C f 3 - 99 0.615379 2 C f -3 105 0.615379 2 C f 3 - 166 0.569146 3 Br d 2 391 -0.569146 6 Br d 2 - 237 0.492895 4 Br d -2 312 -0.492895 5 Br d -2 - 462 0.492895 7 Br d -2 537 -0.492895 8 Br d -2 - - Vector 294 Occ=0.000000D+00 E= 2.127553D+00 Symmetry=a1g - MO Center= -1.2D-13, 1.9D-13, -9.1D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.202302 1 C s 64 7.202302 2 C s - 6 -4.137778 1 C s 63 -4.137778 2 C s - 124 -2.422537 3 Br s 199 -2.422537 4 Br s - 274 -2.422537 5 Br s 349 -2.422537 6 Br s - 424 -2.422537 7 Br s 499 -2.422537 8 Br s - - Vector 295 Occ=0.000000D+00 E= 2.165976D+00 Symmetry=eu - MO Center= 1.7D-13, -5.3D-13, -1.3D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.800369 1 C d -2 87 -2.800369 2 C d -2 - 291 1.208845 5 Br px 441 1.208845 7 Br px - 33 1.155759 1 C d 1 90 -1.155759 2 C d 1 - 217 -0.924647 4 Br py 517 -0.924647 8 Br py - 125 0.801821 3 Br s 350 -0.801821 6 Br s - - Vector 296 Occ=0.000000D+00 E= 2.165976D+00 Symmetry=eu - MO Center= -8.5D-13, 1.5D-12, -3.7D-12, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.800369 1 C d 2 91 -2.800369 2 C d 2 - 31 -1.155759 1 C d -1 88 1.155759 2 C d -1 - 142 1.001582 3 Br py 367 1.001582 6 Br py - 166 0.967693 3 Br d 2 391 -0.967693 6 Br d 2 - 217 0.942947 4 Br py 517 0.942947 8 Br py - - Vector 297 Occ=0.000000D+00 E= 2.184859D+00 Symmetry=eg - MO Center= 1.2D-13, 2.8D-14, 2.3D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.633721 1 C py 72 -7.633721 2 C py - 31 -4.510558 1 C d -1 88 -4.510558 2 C d -1 - 18 -2.798210 1 C py 75 2.798210 2 C py - 292 1.842697 5 Br py 293 -1.836231 5 Br pz - 442 -1.842697 7 Br py 443 1.836231 7 Br pz - - Vector 298 Occ=0.000000D+00 E= 2.184859D+00 Symmetry=eg - MO Center= 1.2D-12, 8.5D-13, 1.7D-12, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.633721 1 C px 71 -7.633721 2 C px - 33 4.510558 1 C d 1 90 4.510558 2 C d 1 - 17 -2.798210 1 C px 74 2.798210 2 C px - 216 1.708619 4 Br px 516 -1.708619 8 Br px - 218 1.643978 4 Br pz 518 -1.643978 8 Br pz - - Vector 299 Occ=0.000000D+00 E= 2.201670D+00 Symmetry=a2u - MO Center= -2.7D-13, -9.5D-13, -2.2D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 10.801020 1 C s 64 -10.801020 2 C s - 16 -5.344435 1 C pz 73 -5.344435 2 C pz - 6 4.949840 1 C s 63 -4.949840 2 C s - 32 3.677584 1 C d 0 89 -3.677584 2 C d 0 - 19 -1.892075 1 C pz 76 -1.892075 2 C pz - - Vector 300 Occ=0.000000D+00 E= 2.238929D+00 Symmetry=a2g - MO Center= 7.1D-13, 5.3D-13, 3.9D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.609586 1 C f -3 48 0.609586 1 C f 3 - 99 -0.609586 2 C f -3 105 -0.609586 2 C f 3 - 217 -0.399129 4 Br py 291 -0.399129 5 Br px - 441 0.399129 7 Br px 517 0.399129 8 Br py - 166 0.387750 3 Br d 2 391 0.387750 6 Br d 2 - - Vector 301 Occ=0.000000D+00 E= 2.250696D+00 Symmetry=eu - MO Center= -2.0D-13, 1.3D-13, -3.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.291562 1 C d 2 91 -2.291562 2 C d 2 - 31 -0.985697 1 C d -1 88 0.985697 2 C d -1 - 15 -0.880123 1 C py 72 -0.880123 2 C py - 141 0.847444 3 Br px 366 0.847444 6 Br px - 275 -0.809992 5 Br s 425 0.809992 7 Br s - - Vector 302 Occ=0.000000D+00 E= 2.250696D+00 Symmetry=eu - MO Center= -5.1D-13, -5.6D-13, -3.4D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.291562 1 C d -2 87 -2.291562 2 C d -2 - 291 1.048674 5 Br px 441 1.048674 7 Br px - 33 0.985697 1 C d 1 90 -0.985697 2 C d 1 - 217 -0.912099 4 Br py 517 -0.912099 8 Br py - 14 -0.880123 1 C px 71 -0.880123 2 C px - - Vector 303 Occ=0.000000D+00 E= 2.293841D+00 Symmetry=a2u - MO Center= -1.2D-12, -7.1D-14, -7.3D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 16.765252 1 C pz 73 16.765252 2 C pz - 7 -11.623867 1 C s 64 11.623867 2 C s - 6 -6.558179 1 C s 63 6.558179 2 C s - 32 -4.232272 1 C d 0 89 4.232272 2 C d 0 - 124 -2.168684 3 Br s 199 -2.168684 4 Br s - - Vector 304 Occ=0.000000D+00 E= 2.311584D+00 Symmetry=eg - MO Center= 1.8D-13, -1.0D-13, 1.8D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.110335 1 C py 31 2.110225 1 C d -1 - 75 -2.110335 2 C py 88 2.110225 2 C d -1 - 30 1.668939 1 C d -2 87 1.668939 2 C d -2 - 275 1.411658 5 Br s 425 1.411658 7 Br s - 125 -1.358835 3 Br s 350 -1.358835 6 Br s - - Vector 305 Occ=0.000000D+00 E= 2.311584D+00 Symmetry=eg - MO Center= 5.4D-13, 1.2D-13, -1.7D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.110335 1 C px 33 -2.110225 1 C d 1 - 74 -2.110335 2 C px 90 -2.110225 2 C d 1 - 34 -1.668939 1 C d 2 91 -1.668939 2 C d 2 - 200 -1.599544 4 Br s 500 -1.599544 8 Br s - 14 -1.269520 1 C px 71 1.269520 2 C px - - Vector 306 Occ=0.000000D+00 E= 2.341896D+00 Symmetry=a1g - MO Center= 2.5D-13, -6.7D-14, 9.1D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.788009 1 C s 63 3.788009 2 C s - 7 3.032192 1 C s 64 3.032192 2 C s - 16 2.722868 1 C pz 73 -2.722868 2 C pz - 216 1.748992 4 Br px 292 -1.748992 5 Br py - 442 1.748992 7 Br py 516 -1.748992 8 Br px - - Vector 307 Occ=0.000000D+00 E= 2.344643D+00 Symmetry=a2u - MO Center= -2.7D-14, -2.2D-13, 3.0D-14, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -8.867757 1 C pz 73 -8.867757 2 C pz - 6 8.787870 1 C s 63 -8.787870 2 C s - 32 3.556328 1 C d 0 89 -3.556328 2 C d 0 - 5 -2.734776 1 C s 62 2.734776 2 C s - 124 1.987194 3 Br s 199 1.987194 4 Br s - - Vector 308 Occ=0.000000D+00 E= 2.374619D+00 Symmetry=eg - MO Center= -1.2D-13, -3.2D-14, 3.6D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -2.943194 1 C d 1 90 -2.943194 2 C d 1 - 14 2.689148 1 C px 71 -2.689148 2 C px - 216 2.592705 4 Br px 516 -2.592705 8 Br px - 199 -2.343980 4 Br s 499 -2.343980 8 Br s - 200 -2.081481 4 Br s 500 -2.081481 8 Br s - - Vector 309 Occ=0.000000D+00 E= 2.374619D+00 Symmetry=eg - MO Center= 2.6D-13, 2.4D-14, 5.7D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.943194 1 C d -1 88 2.943194 2 C d -1 - 15 2.689148 1 C py 72 -2.689148 2 C py - 124 -2.219715 3 Br s 349 -2.219715 6 Br s - 141 -2.029378 3 Br px 366 2.029378 6 Br px - 18 2.002980 1 C py 75 -2.002980 2 C py - - Vector 310 Occ=0.000000D+00 E= 2.459863D+00 Symmetry=eu - MO Center= 4.6D-13, -5.1D-13, -4.8D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.118136 1 C px 71 3.118136 2 C px - 30 2.708294 1 C d -2 87 -2.708294 2 C d -2 - 125 2.319731 3 Br s 350 -2.319731 6 Br s - 124 2.244545 3 Br s 349 -2.244545 6 Br s - 15 -2.112219 1 C py 72 -2.112219 2 C py - - Vector 311 Occ=0.000000D+00 E= 2.459863D+00 Symmetry=eu - MO Center= -1.3D-13, 1.6D-13, -6.8D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.118136 1 C py 72 3.118136 2 C py - 34 2.708294 1 C d 2 91 -2.708294 2 C d 2 - 275 2.232014 5 Br s 425 -2.232014 7 Br s - 274 2.159672 5 Br s 424 -2.159672 7 Br s - 14 2.112219 1 C px 71 2.112219 2 C px - - Vector 312 Occ=0.000000D+00 E= 2.500582D+00 Symmetry=eg - MO Center= -2.6D-14, 3.3D-13, 5.6D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.794523 1 C px 71 -3.794523 2 C px - 216 2.565485 4 Br px 516 -2.565485 8 Br px - 199 -2.322981 4 Br s 200 -2.333135 4 Br s - 499 -2.322981 8 Br s 500 -2.333135 8 Br s - 198 1.859701 4 Br s 498 1.859701 8 Br s - - Vector 313 Occ=0.000000D+00 E= 2.500582D+00 Symmetry=eg - MO Center= -4.2D-13, 4.6D-13, 1.4D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.794523 1 C py 72 -3.794523 2 C py - 292 2.499552 5 Br py 442 -2.499552 7 Br py - 274 2.264221 5 Br s 275 2.274118 5 Br s - 424 2.264221 7 Br s 425 2.274118 7 Br s - 273 -1.812659 5 Br s 423 -1.812659 7 Br s - - Vector 314 Occ=0.000000D+00 E= 2.522302D+00 Symmetry=a1g - MO Center= -2.3D-14, 3.2D-14, 2.0D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.139946 1 C s 63 4.139946 2 C s - 16 2.981126 1 C pz 32 -2.991989 1 C d 0 - 73 -2.981126 2 C pz 89 -2.991989 2 C d 0 - 13 -1.927926 1 C pz 70 1.927926 2 C pz - 19 1.333479 1 C pz 76 -1.333479 2 C pz - - Vector 315 Occ=0.000000D+00 E= 2.560638D+00 Symmetry=a1u - MO Center= 1.5D-12, 7.8D-14, -1.0D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.235909 3 Br g 2 412 -0.235909 6 Br g 2 - 258 0.204303 4 Br g -2 333 -0.204303 5 Br g -2 - 483 0.204303 7 Br g -2 558 -0.204303 8 Br g -2 - 167 0.199863 3 Br f -3 173 0.199863 3 Br f 3 - 242 0.199863 4 Br f -3 248 0.199863 4 Br f 3 - - Vector 316 Occ=0.000000D+00 E= 2.568724D+00 Symmetry=a1g - MO Center= -1.1D-10, 4.1D-11, -1.9D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.005984 1 C s 63 7.005984 2 C s - 16 2.786663 1 C pz 73 -2.786663 2 C pz - 5 -2.732309 1 C s 62 -2.732309 2 C s - 7 1.982795 1 C s 64 1.982795 2 C s - 32 -1.930707 1 C d 0 89 -1.930707 2 C d 0 - - Vector 317 Occ=0.000000D+00 E= 2.569274D+00 Symmetry=eu - MO Center= 1.4D-11, 2.1D-11, 1.5D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 5.604124 1 C py 72 5.604124 2 C py - 292 4.109403 5 Br py 442 4.109403 7 Br py - 275 3.841975 5 Br s 425 -3.841975 7 Br s - 14 3.796881 1 C px 71 3.796881 2 C px - 216 3.334953 4 Br px 516 3.334953 8 Br px - - Vector 318 Occ=0.000000D+00 E= 2.569274D+00 Symmetry=eu - MO Center= 8.9D-11, -6.3D-11, -5.2D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 5.604124 1 C px 71 5.604124 2 C px - 125 3.993135 3 Br s 350 -3.993135 6 Br s - 15 -3.796881 1 C py 72 -3.796881 2 C py - 142 -3.158320 3 Br py 367 -3.158320 6 Br py - 124 3.138773 3 Br s 349 -3.138773 6 Br s - - Vector 319 Occ=0.000000D+00 E= 2.587957D+00 Symmetry=eu - MO Center= 2.3D-12, -1.8D-12, -1.1D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 0.957945 3 Br s 350 -0.957945 6 Br s - 14 0.685026 1 C px 71 0.685026 2 C px - 33 -0.640463 1 C d 1 90 0.640463 2 C d 1 - 200 -0.638452 4 Br s 500 0.638452 8 Br s - 142 -0.614004 3 Br py 367 -0.614004 6 Br py - - Vector 320 Occ=0.000000D+00 E= 2.587957D+00 Symmetry=eu - MO Center= 9.4D-13, 1.3D-12, -3.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 0.921680 5 Br s 425 -0.921680 7 Br s - 292 0.800070 5 Br py 442 0.800070 7 Br py - 200 -0.737529 4 Br s 500 0.737529 8 Br s - 15 0.685026 1 C py 72 0.685026 2 C py - 216 0.647971 4 Br px 516 0.647971 8 Br px - - Vector 321 Occ=0.000000D+00 E= 2.606593D+00 Symmetry=a2g - MO Center= -1.8D-13, -4.7D-14, 4.9D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.258771 3 Br g 2 412 0.258771 6 Br g 2 - 258 0.224102 4 Br g -2 333 -0.224102 5 Br g -2 - 483 -0.224102 7 Br g -2 558 0.224102 8 Br g -2 - 181 0.191578 3 Br g -4 406 0.191578 6 Br g -4 - 167 0.169012 3 Br f -3 173 0.169012 3 Br f 3 - - Vector 322 Occ=0.000000D+00 E= 2.623226D+00 Symmetry=eg - MO Center= -5.9D-12, -1.5D-12, 8.7D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.171421 1 C px 71 -3.171421 2 C px - 216 2.159511 4 Br px 516 -2.159511 8 Br px - 199 -1.888871 4 Br s 499 -1.888871 8 Br s - 200 -1.622247 4 Br s 500 -1.622247 8 Br s - 198 1.610072 4 Br s 498 1.610072 8 Br s - - Vector 323 Occ=0.000000D+00 E= 2.623226D+00 Symmetry=eg - MO Center= 6.2D-12, 4.7D-12, 8.8D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.171421 1 C py 72 -3.171421 2 C py - 292 2.158730 5 Br py 442 -2.158730 7 Br py - 274 1.888221 5 Br s 424 1.888221 7 Br s - 275 1.621689 5 Br s 425 1.621689 7 Br s - 273 -1.609518 5 Br s 423 -1.609518 7 Br s - - Vector 324 Occ=0.000000D+00 E= 2.626264D+00 Symmetry=a1g - MO Center= 3.6D-13, -1.5D-13, -3.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.523967 1 C s 63 1.523967 2 C s - 5 -1.030983 1 C s 62 -1.030983 2 C s - 7 0.819122 1 C s 64 0.819122 2 C s - 16 0.619311 1 C pz 73 -0.619311 2 C pz - 216 0.519181 4 Br px 292 -0.519181 5 Br py - - Vector 325 Occ=0.000000D+00 E= 2.628246D+00 Symmetry=a1u - MO Center= -8.3D-12, -3.7D-14, -5.0D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.263515 4 Br g -1 336 -0.263515 5 Br g 1 - 486 0.263515 7 Br g 1 559 -0.263515 8 Br g -1 - 172 0.237997 3 Br f 2 397 0.237997 6 Br f 2 - 243 0.206111 4 Br f -2 318 -0.206111 5 Br f -2 - 468 -0.206111 7 Br f -2 543 0.206111 8 Br f -2 - - Vector 326 Occ=0.000000D+00 E= 2.648051D+00 Symmetry=eu - MO Center= -2.6D-12, -5.2D-12, -6.5D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.452940 1 C px 71 1.452940 2 C px - 15 -0.984476 1 C py 72 -0.984476 2 C py - 124 0.956710 3 Br s 349 -0.956710 6 Br s - 123 -0.735517 3 Br s 348 0.735517 6 Br s - 142 -0.707225 3 Br py 367 -0.707225 6 Br py - - Vector 327 Occ=0.000000D+00 E= 2.648051D+00 Symmetry=eu - MO Center= -5.2D-12, 8.2D-12, -1.5D-11, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.452940 1 C py 72 1.452940 2 C py - 14 0.984476 1 C px 71 0.984476 2 C px - 292 0.927864 5 Br py 442 0.927864 7 Br py - 274 0.920474 5 Br s 424 -0.920474 7 Br s - 216 0.744338 4 Br px 516 0.744338 8 Br px - - Vector 328 Occ=0.000000D+00 E= 2.653842D+00 Symmetry=eg - MO Center= -2.6D-13, 1.0D-14, -5.2D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.601236 1 C px 71 -0.601236 2 C px - 199 -0.589402 4 Br s 499 -0.589402 8 Br s - 216 0.572292 4 Br px 516 -0.572292 8 Br px - 200 -0.557472 4 Br s 500 -0.557472 8 Br s - 17 0.508639 1 C px 74 -0.508639 2 C px - - Vector 329 Occ=0.000000D+00 E= 2.653842D+00 Symmetry=eg - MO Center= 1.4D-12, -1.1D-11, -3.4D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.601236 1 C py 72 -0.601236 2 C py - 124 -0.517700 3 Br s 349 -0.517700 6 Br s - 18 0.508639 1 C py 75 -0.508639 2 C py - 274 0.503174 5 Br s 424 0.503174 7 Br s - 292 0.492264 5 Br py 442 -0.492264 7 Br py - - Vector 330 Occ=0.000000D+00 E= 2.655498D+00 Symmetry=a2g - MO Center= -3.0D-12, -1.7D-13, -3.9D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.226146 4 Br g -1 336 -0.226146 5 Br g 1 - 486 -0.226146 7 Br g 1 559 0.226146 8 Br g -1 - 244 -0.199573 4 Br f -1 321 0.199573 5 Br f 1 - 471 -0.199573 7 Br f 1 544 0.199573 8 Br f -1 - 184 -0.165551 3 Br g -1 186 0.165551 3 Br g 1 - - Vector 331 Occ=0.000000D+00 E= 2.655596D+00 Symmetry=a2u - MO Center= 2.5D-12, 7.8D-12, 8.0D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 8.914304 1 C pz 73 8.914304 2 C pz - 7 -4.411822 1 C s 64 4.411822 2 C s - 32 -3.094852 1 C d 0 89 3.094852 2 C d 0 - 216 1.940511 4 Br px 292 -1.940511 5 Br py - 442 -1.940511 7 Br py 516 1.940511 8 Br px - - Vector 332 Occ=0.000000D+00 E= 2.656674D+00 Symmetry=eg - MO Center= -1.0D-12, 5.8D-13, 7.7D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.930151 1 C px 71 -0.930151 2 C px - 200 -0.365400 4 Br s 500 -0.365400 8 Br s - 216 0.314119 4 Br px 516 -0.314119 8 Br px - 245 0.300373 4 Br f 0 545 -0.300373 8 Br f 0 - 199 -0.272552 4 Br s 499 -0.272552 8 Br s - - Vector 333 Occ=0.000000D+00 E= 2.656674D+00 Symmetry=eg - MO Center= -3.1D-12, -8.0D-12, 6.4D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.930151 1 C py 72 -0.930151 2 C py - 275 0.365802 5 Br s 425 0.365802 7 Br s - 292 0.314467 5 Br py 442 -0.314467 7 Br py - 320 -0.300704 5 Br f 0 470 0.300704 7 Br f 0 - 274 0.272852 5 Br s 424 0.272852 7 Br s - - Vector 334 Occ=0.000000D+00 E= 2.658912D+00 Symmetry=eu - MO Center= 2.9D-13, 4.4D-12, 4.8D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.225940 1 C px 71 1.225940 2 C px - 124 0.908163 3 Br s 349 -0.908163 6 Br s - 15 -0.830596 1 C py 72 -0.830596 2 C py - 30 0.740785 1 C d -2 87 -0.740785 2 C d -2 - 123 -0.719321 3 Br s 348 0.719321 6 Br s - - Vector 335 Occ=0.000000D+00 E= 2.658912D+00 Symmetry=eu - MO Center= 5.8D-12, -1.3D-12, 5.2D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.225940 1 C py 72 1.225940 2 C py - 292 0.926695 5 Br py 442 0.926695 7 Br py - 274 0.873783 5 Br s 424 -0.873783 7 Br s - 14 0.830596 1 C px 71 0.830596 2 C px - 34 0.740785 1 C d 2 91 -0.740785 2 C d 2 - - Vector 336 Occ=0.000000D+00 E= 2.659534D+00 Symmetry=a1g - MO Center= 1.7D-12, 2.0D-13, -1.4D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.597832 1 C d 0 89 0.597832 2 C d 0 - 5 -0.382682 1 C s 62 -0.382682 2 C s - 7 0.343348 1 C s 64 0.343348 2 C s - 185 0.313307 3 Br g 0 260 0.313307 4 Br g 0 - 335 0.313307 5 Br g 0 410 0.313307 6 Br g 0 - - Vector 337 Occ=0.000000D+00 E= 2.668099D+00 Symmetry=eg - MO Center= 4.5D-13, 1.5D-12, -1.8D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.333487 1 C py 75 -0.333487 2 C py - 275 0.250785 5 Br s 425 0.250785 7 Br s - 335 0.232037 5 Br g 0 485 0.232037 7 Br g 0 - 259 -0.230415 4 Br g -1 559 -0.230415 8 Br g -1 - 186 0.203181 3 Br g 1 411 0.203181 6 Br g 1 - - Vector 338 Occ=0.000000D+00 E= 2.668099D+00 Symmetry=eg - MO Center= -6.6D-13, -1.6D-12, -1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.333487 1 C px 74 -0.333487 2 C px - 336 0.262600 5 Br g 1 486 0.262600 7 Br g 1 - 200 -0.228908 4 Br s 500 -0.228908 8 Br s - 321 -0.225636 5 Br f 1 471 0.225636 7 Br f 1 - 260 -0.211796 4 Br g 0 560 -0.211796 8 Br g 0 - - Vector 339 Occ=0.000000D+00 E= 2.675313D+00 Symmetry=a1u - MO Center= 3.5D-12, -2.1D-12, -2.0D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 187 0.204584 3 Br g 2 412 -0.204584 6 Br g 2 - 244 -0.201159 4 Br f -1 321 0.201159 5 Br f 1 - 471 0.201159 7 Br f 1 544 -0.201159 8 Br f -1 - 258 0.177175 4 Br g -2 333 -0.177175 5 Br g -2 - 483 0.177175 7 Br g -2 558 -0.177175 8 Br g -2 - - Vector 340 Occ=0.000000D+00 E= 2.685771D+00 Symmetry=a2g - MO Center= 1.5D-14, 7.4D-13, 2.7D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 259 0.283190 4 Br g -1 336 -0.283190 5 Br g 1 - 486 -0.283190 7 Br g 1 559 0.283190 8 Br g -1 - 184 -0.207309 3 Br g -1 186 0.207309 3 Br g 1 - 409 -0.207309 6 Br g -1 411 0.207309 6 Br g 1 - 187 -0.197440 3 Br g 2 412 -0.197440 6 Br g 2 - - Vector 341 Occ=0.000000D+00 E= 2.690842D+00 Symmetry=a2u - MO Center= 1.3D-13, 2.2D-14, 1.2D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.447874 1 C s 64 -3.447874 2 C s - 6 -1.678837 1 C s 63 1.678837 2 C s - 16 -1.108890 1 C pz 73 -1.108890 2 C pz - 5 0.724983 1 C s 62 -0.724983 2 C s - 170 0.343767 3 Br f 0 245 0.343767 4 Br f 0 - - Vector 342 Occ=0.000000D+00 E= 2.694793D+00 Symmetry=eu - MO Center= 1.9D-12, 1.1D-13, 1.7D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 3.077631 5 Br s 425 -3.077631 7 Br s - 15 2.574950 1 C py 72 2.574950 2 C py - 200 -2.463064 4 Br s 500 2.463064 8 Br s - 292 2.216304 5 Br py 442 2.216304 7 Br py - 216 1.802268 4 Br px 516 1.802268 8 Br px - - Vector 343 Occ=0.000000D+00 E= 2.694793D+00 Symmetry=eu - MO Center= 1.2D-12, 1.2D-12, 1.9D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.198921 3 Br s 350 -3.198921 6 Br s - 14 2.574950 1 C px 71 2.574950 2 C px - 200 -2.131691 4 Br s 500 2.131691 8 Br s - 15 -1.745012 1 C py 72 -1.745012 2 C py - 142 -1.705752 3 Br py 367 -1.705752 6 Br py - - Vector 344 Occ=0.000000D+00 E= 2.705706D+00 Symmetry=eu - MO Center= 1.8D-13, -1.0D-12, -6.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.832448 1 C py 72 0.832448 2 C py - 275 0.764971 5 Br s 425 -0.764971 7 Br s - 31 0.677811 1 C d -1 88 -0.677811 2 C d -1 - 292 0.617943 5 Br py 442 0.617943 7 Br py - 200 -0.612128 4 Br s 500 0.612128 8 Br s - - Vector 345 Occ=0.000000D+00 E= 2.705706D+00 Symmetry=eu - MO Center= -1.7D-13, 5.3D-13, -5.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.832448 1 C px 71 0.832448 2 C px - 125 0.795069 3 Br s 350 -0.795069 6 Br s - 33 -0.677811 1 C d 1 90 0.677811 2 C d 1 - 15 -0.563997 1 C py 72 -0.563997 2 C py - 200 -0.529901 4 Br s 500 0.529901 8 Br s - - Vector 346 Occ=0.000000D+00 E= 2.710817D+00 Symmetry=a2u - MO Center= 1.2D-12, -1.0D-12, 1.3D-12, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.050401 1 C pz 73 4.050401 2 C pz - 124 -1.375128 3 Br s 199 -1.375128 4 Br s - 274 -1.375128 5 Br s 349 1.375128 6 Br s - 424 1.375128 7 Br s 499 1.375128 8 Br s - 32 -1.359422 1 C d 0 89 1.359422 2 C d 0 - - Vector 347 Occ=0.000000D+00 E= 2.719793D+00 Symmetry=eg - MO Center= 7.5D-12, -5.7D-11, 1.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.586841 1 C px 71 -1.586841 2 C px - 17 -1.558003 1 C px 74 1.558003 2 C px - 216 0.643441 4 Br px 516 -0.643441 8 Br px - 321 -0.529091 5 Br f 1 471 0.529091 7 Br f 1 - 34 0.482846 1 C d 2 91 0.482846 2 C d 2 - - Vector 348 Occ=0.000000D+00 E= 2.719793D+00 Symmetry=eg - MO Center= -1.8D-11, -2.6D-12, 3.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.586841 1 C py 72 -1.586841 2 C py - 18 -1.558003 1 C py 75 1.558003 2 C py - 292 0.612313 5 Br py 442 -0.612313 7 Br py - 244 0.560027 4 Br f -1 544 -0.560027 8 Br f -1 - 30 -0.482846 1 C d -2 87 -0.482846 2 C d -2 - - Vector 349 Occ=0.000000D+00 E= 2.721967D+00 Symmetry=a1u - MO Center= 1.1D-11, 6.2D-11, 4.9D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 0.413939 4 Br f -1 321 -0.413939 5 Br f 1 - 471 -0.413939 7 Br f 1 544 0.413939 8 Br f -1 - 169 -0.303024 3 Br f -1 171 0.303024 3 Br f 1 - 394 -0.303024 6 Br f -1 396 0.303024 6 Br f 1 - 251 -0.260635 4 Br f -1 328 0.260635 5 Br f 1 - - Vector 350 Occ=0.000000D+00 E= 2.762511D+00 Symmetry=a1g - MO Center= 3.8D-13, -2.3D-13, 8.6D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.480825 1 C s 64 4.480825 2 C s - 16 2.107868 1 C pz 73 -2.107868 2 C pz - 6 2.031922 1 C s 63 2.031922 2 C s - 125 -1.848518 3 Br s 200 -1.848518 4 Br s - 275 -1.848518 5 Br s 350 -1.848518 6 Br s - - Vector 351 Occ=0.000000D+00 E= 2.763217D+00 Symmetry=eu - MO Center= 7.5D-13, 7.7D-13, -2.1D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.873796 3 Br s 350 -2.873796 6 Br s - 14 2.350706 1 C px 71 2.350706 2 C px - 200 -1.915353 4 Br s 500 1.915353 8 Br s - 30 1.817728 1 C d -2 87 -1.817728 2 C d -2 - 15 -1.592622 1 C py 72 -1.592622 2 C py - - Vector 352 Occ=0.000000D+00 E= 2.763217D+00 Symmetry=eu - MO Center= 1.7D-12, -1.0D-12, 9.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.765017 5 Br s 425 -2.765017 7 Br s - 15 2.350706 1 C py 72 2.350706 2 C py - 200 -2.212544 4 Br s 500 2.212544 8 Br s - 292 1.881807 5 Br py 442 1.881807 7 Br py - 34 1.817728 1 C d 2 91 -1.817728 2 C d 2 - - Vector 353 Occ=0.000000D+00 E= 2.771864D+00 Symmetry=eu - MO Center= -3.9D-12, -9.0D-14, -1.3D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 168 0.442892 3 Br f -2 393 0.442892 6 Br f -2 - 170 -0.392324 3 Br f 0 395 -0.392324 6 Br f 0 - 247 0.363572 4 Br f 2 547 0.363572 8 Br f 2 - 125 0.306740 3 Br s 350 -0.306740 6 Br s - 30 0.303133 1 C d -2 87 -0.303133 2 C d -2 - - Vector 354 Occ=0.000000D+00 E= 2.771864D+00 Symmetry=eu - MO Center= -2.2D-12, -1.6D-12, -1.3D-12, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 320 0.377475 5 Br f 0 470 0.377475 7 Br f 0 - 243 -0.332331 4 Br f -2 543 -0.332331 8 Br f -2 - 322 -0.322282 5 Br f 2 472 -0.322282 7 Br f 2 - 34 -0.303133 1 C d 2 91 0.303133 2 C d 2 - 245 -0.302051 4 Br f 0 545 -0.302051 8 Br f 0 - - Vector 355 Occ=0.000000D+00 E= 2.773893D+00 Symmetry=eg - MO Center= 1.6D-12, 1.0D-12, -9.5D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.177402 4 Br s 500 -1.177402 8 Br s - 17 1.116532 1 C px 74 -1.116532 2 C px - 125 0.843730 3 Br s 350 0.843730 6 Br s - 14 0.834812 1 C px 71 -0.834812 2 C px - 199 0.683437 4 Br s 499 0.683437 8 Br s - - Vector 356 Occ=0.000000D+00 E= 2.773893D+00 Symmetry=eg - MO Center= 3.3D-12, 7.5D-13, 1.7D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.166901 5 Br s 425 1.166901 7 Br s - 18 1.116532 1 C py 75 -1.116532 2 C py - 125 -0.872419 3 Br s 350 -0.872419 6 Br s - 15 0.834812 1 C py 72 -0.834812 2 C py - 274 -0.677342 5 Br s 424 -0.677342 7 Br s - - Vector 357 Occ=0.000000D+00 E= 2.788942D+00 Symmetry=eg - MO Center= 5.6D-14, 6.6D-13, 3.8D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 3.059222 3 Br s 350 3.059222 6 Br s - 18 -2.008895 1 C py 75 2.008895 2 C py - 31 -1.959993 1 C d -1 88 -1.959993 2 C d -1 - 17 1.727790 1 C px 74 -1.727790 2 C px - 275 -1.728918 5 Br s 425 -1.728918 7 Br s - - Vector 358 Occ=0.000000D+00 E= 2.788942D+00 Symmetry=eg - MO Center= -1.1D-11, -1.0D-11, -3.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 2.764434 4 Br s 500 2.764434 8 Br s - 275 -2.534294 5 Br s 425 -2.534294 7 Br s - 216 -2.067079 4 Br px 516 2.067079 8 Br px - 17 -2.008895 1 C px 74 2.008895 2 C px - 33 1.959993 1 C d 1 90 1.959993 2 C d 1 - - Vector 359 Occ=0.000000D+00 E= 2.790048D+00 Symmetry=a2u - MO Center= 1.1D-11, 9.1D-12, -2.2D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.268665 1 C pz 73 2.268665 2 C pz - 7 1.624334 1 C s 64 -1.624334 2 C s - 125 -1.441111 3 Br s 200 -1.441111 4 Br s - 275 -1.441111 5 Br s 350 1.441111 6 Br s - 425 1.441111 7 Br s 500 1.441111 8 Br s - - Vector 360 Occ=0.000000D+00 E= 2.804556D+00 Symmetry=eg - MO Center= 1.1D-13, 3.6D-13, -2.5D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.667252 1 C px 71 -1.667252 2 C px - 199 -1.081706 4 Br s 499 -1.081706 8 Br s - 216 0.904138 4 Br px 516 -0.904138 8 Br px - 124 0.820924 3 Br s 349 0.820924 6 Br s - 198 0.801256 4 Br s 498 0.801256 8 Br s - - Vector 361 Occ=0.000000D+00 E= 2.804556D+00 Symmetry=eg - MO Center= 3.8D-13, 1.2D-12, 3.3D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.667252 1 C py 72 -1.667252 2 C py - 274 1.098484 5 Br s 424 1.098484 7 Br s - 292 0.918916 5 Br py 442 -0.918916 7 Br py - 273 -0.813684 5 Br s 423 -0.813684 7 Br s - 124 -0.775086 3 Br s 349 -0.775086 6 Br s - - Vector 362 Occ=0.000000D+00 E= 2.823387D+00 Symmetry=a1g - MO Center= 3.8D-13, 1.5D-13, 2.4D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.688263 1 C s 64 3.688263 2 C s - 125 -1.485097 3 Br s 200 -1.485097 4 Br s - 275 -1.485097 5 Br s 350 -1.485097 6 Br s - 425 -1.485097 7 Br s 500 -1.485097 8 Br s - 16 1.324349 1 C pz 73 -1.324349 2 C pz - - Vector 363 Occ=0.000000D+00 E= 2.841186D+00 Symmetry=eu - MO Center= -2.7D-13, 2.8D-13, 6.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.790103 1 C py 72 1.790103 2 C py - 34 -1.643141 1 C d 2 91 1.643141 2 C d 2 - 275 1.305909 5 Br s 425 -1.305909 7 Br s - 14 1.212787 1 C px 71 1.212787 2 C px - 200 -1.044968 4 Br s 500 1.044968 8 Br s - - Vector 364 Occ=0.000000D+00 E= 2.841186D+00 Symmetry=eu - MO Center= -1.6D-13, -3.9D-13, 6.2D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.790103 1 C px 71 1.790103 2 C px - 30 -1.643141 1 C d -2 87 1.643141 2 C d -2 - 125 1.357280 3 Br s 350 -1.357280 6 Br s - 15 -1.212787 1 C py 72 -1.212787 2 C py - 291 -1.058912 5 Br px 441 -1.058912 7 Br px - - Vector 365 Occ=0.000000D+00 E= 2.851659D+00 Symmetry=a1u - MO Center= -3.0D-12, -6.6D-13, -4.1D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.443634 3 Br f 2 397 0.443634 6 Br f 2 - 243 0.384198 4 Br f -2 318 -0.384198 5 Br f -2 - 468 -0.384198 7 Br f -2 543 0.384198 8 Br f -2 - 179 -0.295725 3 Br f 2 404 -0.295725 6 Br f 2 - 250 -0.256106 4 Br f -2 325 0.256106 5 Br f -2 - - Vector 366 Occ=0.000000D+00 E= 2.854596D+00 Symmetry=eg - MO Center= 2.3D-12, 7.2D-13, -7.5D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.336327 1 C py 72 -3.336327 2 C py - 31 -2.113226 1 C d -1 88 -2.113226 2 C d -1 - 34 1.357442 1 C d 2 91 1.357442 2 C d 2 - 293 -1.111272 5 Br pz 443 1.111272 7 Br pz - 30 -0.976748 1 C d -2 87 -0.976748 2 C d -2 - - Vector 367 Occ=0.000000D+00 E= 2.854596D+00 Symmetry=eg - MO Center= -2.2D-12, -1.4D-12, -1.8D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.336327 1 C px 71 -3.336327 2 C px - 33 2.113226 1 C d 1 90 2.113226 2 C d 1 - 30 1.357442 1 C d -2 87 1.357442 2 C d -2 - 218 1.018211 4 Br pz 518 -1.018211 8 Br pz - 34 0.976748 1 C d 2 91 0.976748 2 C d 2 - - Vector 368 Occ=0.000000D+00 E= 2.862602D+00 Symmetry=a2g - MO Center= -1.5D-13, -1.4D-14, 4.1D-12, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.373473 3 Br f 2 397 -0.373473 6 Br f 2 - 243 0.323437 4 Br f -2 318 -0.323437 5 Br f -2 - 468 0.323437 7 Br f -2 543 -0.323437 8 Br f -2 - 244 -0.281724 4 Br f -1 321 0.281724 5 Br f 1 - 471 -0.281724 7 Br f 1 544 0.281724 8 Br f -1 - - Vector 369 Occ=0.000000D+00 E= 2.868559D+00 Symmetry=a2u - MO Center= 1.7D-12, -2.4D-13, -2.6D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 17.570982 1 C pz 73 17.570982 2 C pz - 7 -13.762832 1 C s 64 13.762832 2 C s - 32 -4.849763 1 C d 0 89 4.849763 2 C d 0 - 6 -4.605405 1 C s 63 4.605405 2 C s - 124 -2.180533 3 Br s 199 -2.180533 4 Br s - - Vector 370 Occ=0.000000D+00 E= 2.903839D+00 Symmetry=eu - MO Center= 5.9D-13, -6.2D-13, 3.4D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.692193 1 C py 72 4.692193 2 C py - 275 4.486112 5 Br s 425 -4.486112 7 Br s - 200 -3.589819 4 Br s 292 3.592143 5 Br py - 442 3.592143 7 Br py 500 3.589819 8 Br s - 14 3.179104 1 C px 71 3.179104 2 C px - - Vector 371 Occ=0.000000D+00 E= 2.903839D+00 Symmetry=eu - MO Center= 5.0D-13, 7.7D-13, 3.1D-12, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.692193 1 C px 71 4.692193 2 C px - 125 4.662641 3 Br s 350 -4.662641 6 Br s - 15 -3.179104 1 C py 72 -3.179104 2 C py - 200 -3.107533 4 Br s 500 3.107533 8 Br s - 142 -2.766904 3 Br py 367 -2.766904 6 Br py - - Vector 372 Occ=0.000000D+00 E= 2.907275D+00 Symmetry=eu - MO Center= 3.9D-13, -4.2D-14, -9.4D-15, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.080295 1 C py 72 2.080295 2 C py - 275 1.976781 5 Br s 425 -1.976781 7 Br s - 292 1.837774 5 Br py 442 1.837774 7 Br py - 200 -1.581826 4 Br s 500 1.581826 8 Br s - 34 1.515356 1 C d 2 91 -1.515356 2 C d 2 - - Vector 373 Occ=0.000000D+00 E= 2.907275D+00 Symmetry=eu - MO Center= 9.2D-13, -1.1D-12, -5.9D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.080295 1 C px 71 2.080295 2 C px - 125 2.054562 3 Br s 350 -2.054562 6 Br s - 30 1.515356 1 C d -2 87 -1.515356 2 C d -2 - 15 -1.409450 1 C py 72 -1.409450 2 C py - 141 1.410352 3 Br px 366 1.410352 6 Br px - - Vector 374 Occ=0.000000D+00 E= 2.919538D+00 Symmetry=eg - MO Center= -7.3D-13, 1.4D-12, 6.1D-12, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.397978 1 C px 71 -1.397978 2 C px - 125 1.379948 3 Br s 350 1.379948 6 Br s - 200 -1.047108 4 Br s 500 -1.047108 8 Br s - 142 -0.844430 3 Br py 216 0.845063 4 Br px - 367 0.844430 6 Br py 516 -0.845063 8 Br px - - Vector 375 Occ=0.000000D+00 E= 2.919538D+00 Symmetry=eg - MO Center= -1.2D-13, -1.1D-13, 1.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.397978 1 C py 72 -1.397978 2 C py - 275 1.401262 5 Br s 425 1.401262 7 Br s - 292 1.154092 5 Br py 442 -1.154092 7 Br py - 200 -0.988879 4 Br s 500 -0.988879 8 Br s - 216 0.825833 4 Br px 516 -0.825833 8 Br px - - Vector 376 Occ=0.000000D+00 E= 2.958061D+00 Symmetry=a2g - MO Center= -4.0D-13, -1.2D-14, 1.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 172 0.356405 3 Br f 2 397 -0.356405 6 Br f 2 - 243 0.308656 4 Br f -2 318 -0.308656 5 Br f -2 - 468 0.308656 7 Br f -2 543 -0.308656 8 Br f -2 - 244 0.266216 4 Br f -1 321 -0.266216 5 Br f 1 - 471 0.266216 7 Br f 1 544 -0.266216 8 Br f -1 - - Vector 377 Occ=0.000000D+00 E= 2.961075D+00 Symmetry=a1g - MO Center= 5.1D-13, -3.1D-13, 7.0D-14, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 3.212220 1 C d 0 89 3.212220 2 C d 0 - 6 -1.936888 1 C s 63 -1.936888 2 C s - 16 -1.463890 1 C pz 73 1.463890 2 C pz - 45 -0.830229 1 C f 0 102 0.830229 2 C f 0 - 124 0.831586 3 Br s 199 0.831586 4 Br s - - Vector 378 Occ=0.000000D+00 E= 2.972202D+00 Symmetry=a2u - MO Center= 4.1D-13, 1.3D-13, 5.3D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 4.951359 1 C pz 73 4.951359 2 C pz - 7 3.879464 1 C s 64 -3.879464 2 C s - 6 -2.237412 1 C s 63 2.237412 2 C s - 32 -1.978124 1 C d 0 89 1.978124 2 C d 0 - 216 1.517207 4 Br px 292 -1.517207 5 Br py - - Vector 379 Occ=0.000000D+00 E= 3.021138D+00 Symmetry=eu - MO Center= 5.4D-13, 1.3D-12, 7.1D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.832520 1 C px 71 4.832520 2 C px - 125 3.049643 3 Br s 350 -3.049643 6 Br s - 15 -2.767115 1 C py 72 -2.767115 2 C py - 124 2.517468 3 Br s 349 -2.517468 6 Br s - 142 -2.464320 3 Br py 367 -2.464320 6 Br py - - Vector 380 Occ=0.000000D+00 E= 3.021138D+00 Symmetry=eu - MO Center= 8.8D-13, -2.0D-13, -3.4D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.832520 1 C py 72 4.832520 2 C py - 292 3.363813 5 Br py 442 3.363813 7 Br py - 275 3.055479 5 Br s 425 -3.055479 7 Br s - 14 2.767115 1 C px 71 2.767115 2 C px - 274 2.522286 5 Br s 424 -2.522286 7 Br s - - Vector 381 Occ=0.000000D+00 E= 3.053660D+00 Symmetry=eg - MO Center= -4.2D-13, 8.9D-13, 1.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.373791 1 C px 71 -8.373791 2 C px - 15 -5.966479 1 C py 72 5.966479 2 C py - 125 4.590561 3 Br s 350 4.590561 6 Br s - 124 3.620634 3 Br s 349 3.620634 6 Br s - 142 -3.549060 3 Br py 367 3.549060 6 Br py - - Vector 382 Occ=0.000000D+00 E= 3.053660D+00 Symmetry=eg - MO Center= 3.5D-13, 9.4D-14, 6.8D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.373791 1 C py 72 -8.373791 2 C py - 14 5.966479 1 C px 71 -5.966479 2 C px - 292 4.589102 5 Br py 442 -4.589102 7 Br py - 275 4.360852 5 Br s 425 4.360852 7 Br s - 216 3.802256 4 Br px 516 -3.802256 8 Br px - - Vector 383 Occ=0.000000D+00 E= 3.108601D+00 Symmetry=a1u - MO Center= -1.6D-13, -1.9D-13, -4.1D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 211 0.309014 4 Br py 285 0.309014 5 Br px - 435 0.309014 7 Br px 511 0.309014 8 Br py - 167 0.271969 3 Br f -3 173 0.271969 3 Br f 3 - 242 0.271969 4 Br f -3 248 0.271969 4 Br f 3 - 317 0.271969 5 Br f -3 323 0.271969 5 Br f 3 - - Vector 384 Occ=0.000000D+00 E= 3.146501D+00 Symmetry=a1g - MO Center= -1.6D-15, 5.0D-14, -7.8D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.398980 1 C pz 73 -2.398980 2 C pz - 6 2.176940 1 C s 63 2.176940 2 C s - 13 -1.366936 1 C pz 70 1.366936 2 C pz - 32 -0.496284 1 C d 0 89 -0.496284 2 C d 0 - 45 0.429025 1 C f 0 102 -0.429025 2 C f 0 - - Vector 385 Occ=0.000000D+00 E= 3.148911D+00 Symmetry=eu - MO Center= -5.4D-12, -3.3D-12, -2.0D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 11.975654 1 C px 71 11.975654 2 C px - 216 7.757754 4 Br px 516 7.757754 8 Br px - 200 -6.909345 4 Br s 500 6.909345 8 Br s - 199 -6.116356 4 Br s 499 6.116356 8 Br s - 34 5.319116 1 C d 2 91 -5.319116 2 C d 2 - - Vector 386 Occ=0.000000D+00 E= 3.148911D+00 Symmetry=eu - MO Center= 1.4D-14, 3.2D-13, -3.7D-13, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 11.975654 1 C py 72 11.975654 2 C py - 292 6.914154 5 Br py 442 6.914154 7 Br py - 275 6.151412 5 Br s 425 -6.151412 7 Br s - 125 -5.815925 3 Br s 350 5.815925 6 Br s - 274 5.445411 5 Br s 424 -5.445411 7 Br s - - Vector 387 Occ=0.000000D+00 E= 3.201003D+00 Symmetry=a2u - MO Center= -1.4D-14, -2.3D-14, -5.8D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.354107 1 C s 64 -13.354107 2 C s - 6 4.309828 1 C s 63 -4.309828 2 C s - 16 -3.879067 1 C pz 73 -3.879067 2 C pz - 5 -2.428259 1 C s 62 2.428259 2 C s - 125 -2.016767 3 Br s 200 -2.016767 4 Br s - - Vector 388 Occ=0.000000D+00 E= 3.206517D+00 Symmetry=eg - MO Center= 2.1D-12, 3.5D-12, 1.2D-11, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 8.131994 1 C px 71 -8.131994 2 C px - 15 -3.705355 1 C py 72 3.705355 2 C py - 125 3.584574 3 Br s 350 3.584574 6 Br s - 216 3.064012 4 Br px 516 -3.064012 8 Br px - 200 -2.953168 4 Br s 500 -2.953168 8 Br s - - Vector 389 Occ=0.000000D+00 E= 3.206517D+00 Symmetry=eg - MO Center= 1.6D-12, -1.0D-12, 3.8D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 8.131994 1 C py 72 -8.131994 2 C py - 292 4.011875 5 Br py 442 -4.011875 7 Br py - 275 3.774567 5 Br s 425 3.774567 7 Br s - 14 3.705355 1 C px 71 -3.705355 2 C px - 274 2.898485 5 Br s 424 2.898485 7 Br s - - Vector 390 Occ=0.000000D+00 E= 3.240272D+00 Symmetry=a2g - MO Center= -4.3D-13, -5.8D-14, 4.0D-13, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 244 -0.309747 4 Br f -1 251 0.308669 4 Br f -1 - 321 0.309747 5 Br f 1 328 -0.308669 5 Br f 1 - 471 -0.309747 7 Br f 1 478 0.308669 7 Br f 1 - 544 0.309747 8 Br f -1 551 -0.308669 8 Br f -1 - 166 0.283186 3 Br d 2 391 0.283186 6 Br d 2 - - Vector 391 Occ=0.000000D+00 E= 3.256099D+00 Symmetry=eu - MO Center= 3.2D-13, 3.9D-13, -1.6D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.222549 1 C px 71 3.222549 2 C px - 125 2.637750 3 Br s 350 -2.637750 6 Br s - 30 2.375594 1 C d -2 87 -2.375594 2 C d -2 - 15 -2.182550 1 C py 72 -2.182550 2 C py - 141 2.089887 3 Br px 366 2.089887 6 Br px - - Vector 392 Occ=0.000000D+00 E= 3.256099D+00 Symmetry=eu - MO Center= 3.9D-13, -2.2D-13, -2.8D-14, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.222549 1 C py 72 3.222549 2 C py - 292 2.683851 5 Br py 442 2.683851 7 Br py - 275 2.538124 5 Br s 425 -2.538124 7 Br s - 34 2.375594 1 C d 2 91 -2.375594 2 C d 2 - 14 2.182550 1 C px 71 2.182550 2 C px - - Vector 393 Occ=0.000000D+00 E= 3.267870D+00 Symmetry=eg - MO Center= 1.8D-13, 7.5D-13, 2.8D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 5.038533 1 C d -1 88 5.038533 2 C d -1 - 33 4.703888 1 C d 1 90 4.703888 2 C d 1 - 125 -3.952545 3 Br s 350 -3.952545 6 Br s - 141 -3.117022 3 Br px 366 3.117022 6 Br px - 142 3.097594 3 Br py 367 -3.097594 6 Br py - - Vector 394 Occ=0.000000D+00 E= 3.267870D+00 Symmetry=eg - MO Center= 1.1D-13, -1.0D-14, 1.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -5.038533 1 C d 1 90 -5.038533 2 C d 1 - 31 4.703888 1 C d -1 88 4.703888 2 C d -1 - 216 3.797564 4 Br px 516 -3.797564 8 Br px - 292 3.657921 5 Br py 442 -3.657921 7 Br py - 200 -3.490887 4 Br s 500 -3.490887 8 Br s - - Vector 395 Occ=0.000000D+00 E= 3.299666D+00 Symmetry=eu - MO Center= -1.3D-12, 9.2D-13, -3.3D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.885986 1 C d -2 87 -2.885986 2 C d -2 - 125 2.276468 3 Br s 350 -2.276468 6 Br s - 14 2.166213 1 C px 71 2.166213 2 C px - 124 1.745250 3 Br s 349 -1.745250 6 Br s - 33 -1.711308 1 C d 1 90 1.711308 2 C d 1 - - Vector 396 Occ=0.000000D+00 E= 3.299666D+00 Symmetry=eu - MO Center= 8.3D-14, -5.0D-14, 1.4D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.885986 1 C d 2 91 -2.885986 2 C d 2 - 275 2.192235 5 Br s 425 -2.192235 7 Br s - 15 2.166213 1 C py 72 2.166213 2 C py - 292 2.098220 5 Br py 442 2.098220 7 Br py - 200 -1.750724 4 Br s 500 1.750724 8 Br s - - Vector 397 Occ=0.000000D+00 E= 3.327269D+00 Symmetry=a2u - MO Center= 1.8D-13, 3.8D-14, -1.1D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 13.573313 1 C s 64 -13.573313 2 C s - 6 2.893440 1 C s 63 -2.893440 2 C s - 125 -2.321005 3 Br s 200 -2.321005 4 Br s - 275 -2.321005 5 Br s 350 2.321005 6 Br s - 425 2.321005 7 Br s 500 2.321005 8 Br s - - Vector 398 Occ=0.000000D+00 E= 3.362928D+00 Symmetry=a1g - MO Center= 2.6D-12, -6.4D-13, -2.1D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 8.123461 1 C s 64 8.123461 2 C s - 6 4.984427 1 C s 63 4.984427 2 C s - 16 4.081825 1 C pz 73 -4.081825 2 C pz - 125 -3.028456 3 Br s 200 -3.028456 4 Br s - 216 3.041675 4 Br px 275 -3.028456 5 Br s - - Vector 399 Occ=0.000000D+00 E= 3.419955D+00 Symmetry=a1g - MO Center= 2.7D-13, 6.2D-14, 4.0D-15, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.075911 1 C s 63 5.075911 2 C s - 32 -2.501018 1 C d 0 89 -2.501018 2 C d 0 - 5 -1.042541 1 C s 62 -1.042541 2 C s - 125 -0.996108 3 Br s 200 -0.996108 4 Br s - 275 -0.996108 5 Br s 350 -0.996108 6 Br s - - Vector 400 Occ=0.000000D+00 E= 3.420676D+00 Symmetry=eg - MO Center= -8.6D-13, -3.0D-13, -5.0D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 -1.056045 4 Br s 500 -1.056045 8 Br s - 14 0.999312 1 C px 71 -0.999312 2 C px - 125 0.901572 3 Br s 350 0.901572 6 Br s - 216 0.859574 4 Br px 516 -0.859574 8 Br px - 28 -0.578658 1 C d 1 85 -0.578658 2 C d 1 - - Vector 401 Occ=0.000000D+00 E= 3.420676D+00 Symmetry=eg - MO Center= -6.2D-13, -3.6D-13, -1.9D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.130230 5 Br s 425 1.130230 7 Br s - 15 0.999312 1 C py 72 -0.999312 2 C py - 292 0.922434 5 Br py 442 -0.922434 7 Br py - 125 -0.698893 3 Br s 350 -0.698893 6 Br s - 26 0.578658 1 C d -1 83 0.578658 2 C d -1 - - Vector 402 Occ=0.000000D+00 E= 3.444949D+00 Symmetry=a1u - MO Center= -1.2D-12, -2.8D-13, -2.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.639944 1 C f -3 48 0.639944 1 C f 3 - 99 0.639944 2 C f -3 105 0.639944 2 C f 3 - 166 0.594898 3 Br d 2 391 -0.594898 6 Br d 2 - 237 0.515197 4 Br d -2 312 -0.515197 5 Br d -2 - 462 0.515197 7 Br d -2 537 -0.515197 8 Br d -2 - - Vector 403 Occ=0.000000D+00 E= 3.475086D+00 Symmetry=eg - MO Center= -1.3D-12, 6.8D-13, -3.7D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.166094 1 C f 1 103 -1.166094 2 C f 1 - 14 -0.814169 1 C px 71 0.814169 2 C px - 216 -0.802635 4 Br px 516 0.802635 8 Br px - 141 -0.784408 3 Br px 366 0.784408 6 Br px - 124 -0.752064 3 Br s 349 -0.752064 6 Br s - - Vector 404 Occ=0.000000D+00 E= 3.475086D+00 Symmetry=eg - MO Center= -1.0D-12, -2.6D-12, -1.2D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 1.166094 1 C f -1 101 -1.166094 2 C f -1 - 292 1.027047 5 Br py 442 -1.027047 7 Br py - 15 0.814169 1 C py 72 -0.814169 2 C py - 274 0.761200 5 Br s 424 0.761200 7 Br s - 216 0.705922 4 Br px 516 -0.705922 8 Br px - - Vector 405 Occ=0.000000D+00 E= 3.520155D+00 Symmetry=a2u - MO Center= 3.1D-12, 1.5D-12, 5.8D-14, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.961568 1 C s 63 -5.961568 2 C s - 16 5.089601 1 C pz 73 5.089601 2 C pz - 7 -3.478144 1 C s 64 3.478144 2 C s - 5 -1.839478 1 C s 62 1.839478 2 C s - 216 1.596424 4 Br px 292 -1.596424 5 Br py - - Vector 406 Occ=0.000000D+00 E= 3.560904D+00 Symmetry=eu - MO Center= 3.1D-13, 2.6D-13, 2.5D-14, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.533935 1 C d 2 91 -2.533935 2 C d 2 - 166 1.410873 3 Br d 2 391 -1.410873 6 Br d 2 - 31 -1.274902 1 C d -1 88 1.274902 2 C d -1 - 15 -1.099763 1 C py 72 -1.099763 2 C py - 141 1.026671 3 Br px 366 1.026671 6 Br px - - Vector 407 Occ=0.000000D+00 E= 3.560904D+00 Symmetry=eu - MO Center= -1.1D-12, 4.5D-13, -3.4D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 2.533935 1 C d -2 87 -2.533935 2 C d -2 - 291 1.333127 5 Br px 441 1.333127 7 Br px - 33 1.274902 1 C d 1 90 -1.274902 2 C d 1 - 312 1.185495 5 Br d -2 462 -1.185495 7 Br d -2 - 14 -1.099763 1 C px 71 -1.099763 2 C px - - Vector 408 Occ=0.000000D+00 E= 3.624038D+00 Symmetry=a1g - MO Center= 2.7D-13, -2.3D-13, 4.7D-14, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 10.001341 1 C s 63 10.001341 2 C s - 16 5.432475 1 C pz 73 -5.432475 2 C pz - 5 -2.887660 1 C s 62 -2.887660 2 C s - 216 2.107198 4 Br px 292 -2.107198 5 Br py - 442 2.107198 7 Br py 516 -2.107198 8 Br px - - Vector 409 Occ=0.000000D+00 E= 3.659209D+00 Symmetry=eg - MO Center= 1.2D-12, -2.3D-14, 1.6D-13, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 3.915635 1 C d -1 88 3.915635 2 C d -1 - 18 2.900163 1 C py 75 -2.900163 2 C py - 34 -2.603820 1 C d 2 91 -2.603820 2 C d 2 - 33 -2.244437 1 C d 1 90 -2.244437 2 C d 1 - 275 1.854607 5 Br s 425 1.854607 7 Br s - - Vector 410 Occ=0.000000D+00 E= 3.659209D+00 Symmetry=eg - MO Center= 1.2D-14, -1.3D-12, 3.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 3.915635 1 C d 1 90 3.915635 2 C d 1 - 17 -2.900163 1 C px 74 2.900163 2 C px - 30 2.603820 1 C d -2 87 2.603820 2 C d -2 - 31 2.244437 1 C d -1 88 2.244437 2 C d -1 - 291 1.930421 5 Br px 441 -1.930421 7 Br px - - Vector 411 Occ=0.000000D+00 E= 3.762706D+00 Symmetry=a2g - MO Center= 4.7D-13, 7.4D-13, 4.3D-13, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.935344 1 C f -3 48 0.935344 1 C f 3 - 99 -0.935344 2 C f -3 105 -0.935344 2 C f 3 - 166 0.669160 3 Br d 2 391 0.669160 6 Br d 2 - 237 0.579509 4 Br d -2 312 -0.579509 5 Br d -2 - 462 -0.579509 7 Br d -2 537 0.579509 8 Br d -2 - - Vector 412 Occ=0.000000D+00 E= 3.803553D+00 Symmetry=a2u - MO Center= -6.3D-14, -8.7D-14, 2.5D-13, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 15.202772 1 C s 63 -15.202772 2 C s - 7 9.605125 1 C s 64 -9.605125 2 C s - 5 -6.051295 1 C s 62 6.051295 2 C s - 125 -4.069504 3 Br s 200 -4.069504 4 Br s - 275 -4.069504 5 Br s 350 4.069504 6 Br s - - Vector 413 Occ=0.000000D+00 E= 3.819821D+00 Symmetry=eu - MO Center= -8.2D-14, 2.8D-13, 3.2D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.489811 1 C d -1 88 -1.489811 2 C d -1 - 33 1.215819 1 C d 1 90 -1.215819 2 C d 1 - 43 -1.060781 1 C f -2 100 -1.060781 2 C f -2 - 143 -0.989757 3 Br pz 368 -0.989757 6 Br pz - 165 0.883791 3 Br d 1 390 -0.883791 6 Br d 1 - - Vector 414 Occ=0.000000D+00 E= 3.819821D+00 Symmetry=eu - MO Center= 8.9D-13, 4.7D-13, 4.5D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.489811 1 C d 1 90 -1.489811 2 C d 1 - 31 -1.215819 1 C d -1 88 1.215819 2 C d -1 - 240 1.107264 4 Br d 1 540 -1.107264 8 Br d 1 - 47 -1.060781 1 C f 2 104 -1.060781 2 C f 2 - 313 -0.986945 5 Br d -1 463 0.986945 7 Br d -1 - - Vector 415 Occ=0.000000D+00 E= 3.867646D+00 Symmetry=a1g - MO Center= 1.6D-13, 9.0D-14, -1.6D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.451420 1 C s 64 5.451420 2 C s - 13 3.251470 1 C pz 70 -3.251470 2 C pz - 5 -2.565876 1 C s 62 -2.565876 2 C s - 32 2.390570 1 C d 0 89 2.390570 2 C d 0 - 125 -2.315238 3 Br s 200 -2.315238 4 Br s - - Vector 416 Occ=0.000000D+00 E= 3.913691D+00 Symmetry=eg - MO Center= 4.4D-13, 8.0D-13, -1.3D-12, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.551693 1 C px 71 -3.551693 2 C px - 200 -2.551844 4 Br s 500 -2.551844 8 Br s - 216 2.090707 4 Br px 516 -2.090707 8 Br px - 285 -1.659998 5 Br px 435 1.659998 7 Br px - 288 1.530876 5 Br px 438 -1.530876 7 Br px - - Vector 417 Occ=0.000000D+00 E= 3.913691D+00 Symmetry=eg - MO Center= -4.4D-14, 6.8D-14, 3.0D-15, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.551693 1 C py 72 -3.551693 2 C py - 275 2.224762 5 Br s 425 2.224762 7 Br s - 125 -2.195161 3 Br s 350 -2.195161 6 Br s - 211 -1.963781 4 Br py 511 1.963781 8 Br py - 214 1.867041 4 Br py 514 -1.867041 8 Br py - - Vector 418 Occ=0.000000D+00 E= 3.998750D+00 Symmetry=a1g - MO Center= -2.3D-14, -3.9D-14, -9.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.317044 1 C s 64 3.317044 2 C s - 16 -3.251791 1 C pz 73 3.251791 2 C pz - 13 2.501673 1 C pz 70 -2.501673 2 C pz - 6 -2.119414 1 C s 63 -2.119414 2 C s - 140 -1.593607 3 Br pz 143 1.593816 3 Br pz - - Vector 419 Occ=0.000000D+00 E= 4.022875D+00 Symmetry=eu - MO Center= -2.6D-14, -2.6D-14, 4.6D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 140 -1.784378 3 Br pz 365 -1.784378 6 Br pz - 137 1.707014 3 Br pz 362 1.707014 6 Br pz - 215 1.189250 4 Br pz 515 1.189250 8 Br pz - 285 -1.181445 5 Br px 435 -1.181445 7 Br px - 288 1.158458 5 Br px 438 1.158458 7 Br px - - Vector 420 Occ=0.000000D+00 E= 4.022875D+00 Symmetry=eu - MO Center= -4.9D-13, 1.7D-13, -5.9D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.716825 5 Br pz 440 -1.716825 7 Br pz - 287 1.642390 5 Br pz 437 1.642390 7 Br pz - 215 1.373808 4 Br pz 515 1.373808 8 Br pz - 212 -1.314245 4 Br pz 512 -1.314245 8 Br pz - 286 1.059510 5 Br py 293 1.063159 5 Br pz - - Vector 421 Occ=0.000000D+00 E= 4.034405D+00 Symmetry=eu - MO Center= -5.1D-13, -1.1D-14, -6.4D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.018079 5 Br s 425 -2.018079 7 Br s - 200 -1.596008 4 Br s 500 1.596008 8 Br s - 138 1.530760 3 Br px 363 1.530760 6 Br px - 139 1.486878 3 Br py 364 1.486878 6 Br py - 141 -1.467607 3 Br px 366 -1.467607 6 Br px - - Vector 422 Occ=0.000000D+00 E= 4.034405D+00 Symmetry=eu - MO Center= -3.9D-13, -8.3D-13, 8.2D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.086594 3 Br s 350 -2.086594 6 Br s - 288 2.006304 5 Br px 438 2.006304 7 Br px - 285 -1.845326 5 Br px 435 -1.845326 7 Br px - 291 -1.821963 5 Br px 441 -1.821963 7 Br px - 214 -1.603303 4 Br py 514 -1.603303 8 Br py - - Vector 423 Occ=0.000000D+00 E= 4.078891D+00 Symmetry=a1u - MO Center= -4.2D-13, -2.1D-14, 6.8D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.652160 4 Br py 288 -1.652160 5 Br px - 438 -1.652160 7 Br px 514 -1.652160 8 Br py - 211 1.622845 4 Br py 285 1.622845 5 Br px - 435 1.622845 7 Br px 511 1.622845 8 Br py - 138 1.209465 3 Br px 139 1.209465 3 Br py - - Vector 424 Occ=0.000000D+00 E= 4.099681D+00 Symmetry=a2u - MO Center= -1.5D-12, -1.6D-12, 1.0D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.332023 1 C s 64 -7.332023 2 C s - 140 1.477768 3 Br pz 215 1.477768 4 Br pz - 290 1.477768 5 Br pz 365 1.477768 6 Br pz - 440 1.477768 7 Br pz 515 1.477768 8 Br pz - 137 -1.416043 3 Br pz 212 -1.416043 4 Br pz - - Vector 425 Occ=0.000000D+00 E= 4.152507D+00 Symmetry=eg - MO Center= 2.2D-12, 7.3D-14, 1.9D-12, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 215 2.077879 4 Br pz 515 -2.077879 8 Br pz - 212 -1.865392 4 Br pz 512 1.865392 8 Br pz - 218 -1.805618 4 Br pz 518 1.805618 8 Br pz - 140 -1.128542 3 Br pz 365 1.128542 6 Br pz - 137 1.013135 3 Br pz 362 -1.013135 6 Br pz - - Vector 426 Occ=0.000000D+00 E= 4.152507D+00 Symmetry=eg - MO Center= 1.7D-13, 1.4D-12, -1.0D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 290 -1.851228 5 Br pz 440 1.851228 7 Br pz - 140 1.747764 3 Br pz 365 -1.747764 6 Br pz - 287 1.661919 5 Br pz 437 -1.661919 7 Br pz - 293 1.608665 5 Br pz 443 -1.608665 7 Br pz - 137 -1.569036 3 Br pz 362 1.569036 6 Br pz - - Vector 427 Occ=0.000000D+00 E= 4.156416D+00 Symmetry=a2g - MO Center= -1.7D-13, -2.7D-13, -8.7D-14, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 214 -1.758601 4 Br py 288 -1.758601 5 Br px - 438 1.758601 7 Br px 514 1.758601 8 Br py - 211 1.644394 4 Br py 285 1.644394 5 Br px - 435 -1.644394 7 Br px 511 -1.644394 8 Br py - 138 1.287385 3 Br px 139 1.287385 3 Br py - - Vector 428 Occ=0.000000D+00 E= 4.169932D+00 Symmetry=eg - MO Center= 2.8D-13, -1.9D-13, -1.0D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.631916 1 C px 68 -2.631916 2 C px - 17 -1.876385 1 C px 74 1.876385 2 C px - 216 1.341246 4 Br px 516 -1.341246 8 Br px - 141 1.294296 3 Br px 366 -1.294296 6 Br px - 291 1.220612 5 Br px 441 -1.220612 7 Br px - - Vector 429 Occ=0.000000D+00 E= 4.169932D+00 Symmetry=eg - MO Center= -1.4D-14, 1.4D-13, 5.4D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.631916 1 C py 69 -2.631916 2 C py - 18 -1.876385 1 C py 75 1.876385 2 C py - 292 1.350157 5 Br py 442 -1.350157 7 Br py - 142 1.276473 3 Br py 367 -1.276473 6 Br py - 217 1.229523 4 Br py 517 -1.229523 8 Br py - - Vector 430 Occ=0.000000D+00 E= 4.194274D+00 Symmetry=eu - MO Center= 3.1D-13, 4.7D-13, -6.5D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.561307 1 C px 68 2.561307 2 C px - 216 1.692184 4 Br px 516 1.692184 8 Br px - 141 1.482224 3 Br px 366 1.482224 6 Br px - 125 1.238031 3 Br s 350 -1.238031 6 Br s - 162 -1.225467 3 Br d -2 387 1.225467 6 Br d -2 - - Vector 431 Occ=0.000000D+00 E= 4.194274D+00 Symmetry=eu - MO Center= -2.7D-15, -4.6D-14, -7.1D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 2.561307 1 C py 69 2.561307 2 C py - 292 1.942584 5 Br py 442 1.942584 7 Br py - 275 1.356603 5 Br s 425 -1.356603 7 Br s - 316 -1.150631 5 Br d 2 466 1.150631 7 Br d 2 - 289 -1.086526 5 Br py 439 -1.086526 7 Br py - - Vector 432 Occ=0.000000D+00 E= 4.207743D+00 Symmetry=a2u - MO Center= -1.5D-12, -2.0D-14, -2.4D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.442781 1 C s 64 -4.442781 2 C s - 125 -2.999602 3 Br s 200 -2.999602 4 Br s - 275 -2.999602 5 Br s 350 2.999602 6 Br s - 425 2.999602 7 Br s 500 2.999602 8 Br s - 216 2.574176 4 Br px 292 -2.574176 5 Br py - - Vector 433 Occ=0.000000D+00 E= 4.327086D+00 Symmetry=a1g - MO Center= 1.0D-13, 5.5D-14, 2.4D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.095525 1 C s 64 5.095525 2 C s - 125 -2.003210 3 Br s 200 -2.003210 4 Br s - 275 -2.003210 5 Br s 350 -2.003210 6 Br s - 425 -2.003210 7 Br s 500 -2.003210 8 Br s - 213 -1.862246 4 Br px 289 1.862246 5 Br py - - Vector 434 Occ=0.000000D+00 E= 4.504577D+00 Symmetry=eg - MO Center= 2.0D-12, 6.5D-13, 9.1D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 5.984590 4 Br s 500 5.984590 8 Br s - 216 -4.687999 4 Br px 516 4.687999 8 Br px - 14 -4.359648 1 C px 71 4.359648 2 C px - 213 3.286015 4 Br px 513 -3.286015 8 Br px - 275 -3.073332 5 Br s 425 -3.073332 7 Br s - - Vector 435 Occ=0.000000D+00 E= 4.504577D+00 Symmetry=eg - MO Center= 8.7D-14, -2.2D-13, -6.9D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 5.229594 3 Br s 350 5.229594 6 Br s - 275 -5.136021 5 Br s 425 -5.136021 7 Br s - 15 -4.359648 1 C py 72 4.359648 2 C py - 292 -3.976233 5 Br py 442 3.976233 7 Br py - 141 3.116657 3 Br px 366 -3.116657 6 Br px - - Vector 436 Occ=0.000000D+00 E= 4.534595D+00 Symmetry=a2u - MO Center= -1.8D-14, 1.5D-14, 1.2D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 8.452738 1 C s 63 -8.452738 2 C s - 16 -4.035658 1 C pz 73 -4.035658 2 C pz - 7 3.248880 1 C s 64 -3.248880 2 C s - 13 -3.212135 1 C pz 70 -3.212135 2 C pz - 5 -2.849345 1 C s 62 2.849345 2 C s - - Vector 437 Occ=0.000000D+00 E= 4.550734D+00 Symmetry=eu - MO Center= -6.8D-14, 8.2D-15, -8.9D-14, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 7.038235 5 Br s 425 -7.038235 7 Br s - 200 -5.631890 4 Br s 500 5.631890 8 Br s - 292 4.656452 5 Br py 442 4.656452 7 Br py - 15 3.997643 1 C py 72 3.997643 2 C py - 216 3.778141 4 Br px 516 3.778141 8 Br px - - Vector 438 Occ=0.000000D+00 E= 4.550734D+00 Symmetry=eu - MO Center= -4.1D-14, 1.4D-13, 1.3D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 7.315100 3 Br s 350 -7.315100 6 Br s - 200 -4.875481 4 Br s 500 4.875481 8 Br s - 14 3.997643 1 C px 71 3.997643 2 C px - 142 -3.578258 3 Br py 367 -3.578258 6 Br py - 141 3.441257 3 Br px 366 3.441257 6 Br px - - Vector 439 Occ=0.000000D+00 E= 4.790328D+00 Symmetry=eg - MO Center= -2.7D-13, -2.9D-14, -2.1D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.639600 1 C d 1 90 1.639600 2 C d 1 - 17 -1.182291 1 C px 74 1.182291 2 C px - 14 0.826388 1 C px 71 -0.826388 2 C px - 240 0.648053 4 Br d 1 540 0.648053 8 Br d 1 - 30 0.520374 1 C d -2 87 0.520374 2 C d -2 - - Vector 440 Occ=0.000000D+00 E= 4.790328D+00 Symmetry=eg - MO Center= -1.6D-13, -3.5D-14, -7.8D-14, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.639600 1 C d -1 88 1.639600 2 C d -1 - 18 1.182291 1 C py 75 -1.182291 2 C py - 15 -0.826388 1 C py 72 0.826388 2 C py - 313 0.675136 5 Br d -1 463 0.675136 7 Br d -1 - 34 -0.520374 1 C d 2 91 -0.520374 2 C d 2 - - Vector 441 Occ=0.000000D+00 E= 4.891109D+00 Symmetry=a1u - MO Center= -5.8D-13, -3.1D-14, -3.1D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.546595 4 Br d -1 305 -0.546595 5 Br d 1 - 455 0.546595 7 Br d 1 528 -0.546595 8 Br d -1 - 233 -0.454202 4 Br d -1 310 0.454202 5 Br d 1 - 460 -0.454202 7 Br d 1 533 0.454202 8 Br d -1 - 153 -0.400135 3 Br d -1 155 0.400135 3 Br d 1 - - Vector 442 Occ=0.000000D+00 E= 4.913659D+00 Symmetry=eu - MO Center= -1.7D-13, 1.8D-14, -3.0D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.577519 1 C d -2 87 -1.577519 2 C d -2 - 14 1.298635 1 C px 71 1.298635 2 C px - 15 -1.002354 1 C py 72 -1.002354 2 C py - 124 0.822865 3 Br s 349 -0.822865 6 Br s - 125 0.725319 3 Br s 350 -0.725319 6 Br s - - Vector 443 Occ=0.000000D+00 E= 4.913659D+00 Symmetry=eu - MO Center= -5.4D-15, 2.5D-14, 5.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.577519 1 C d 2 91 -1.577519 2 C d 2 - 15 1.298635 1 C py 72 1.298635 2 C py - 14 1.002354 1 C px 71 1.002354 2 C px - 274 0.765599 5 Br s 424 -0.765599 7 Br s - 292 0.746104 5 Br py 442 0.746104 7 Br py - - Vector 444 Occ=0.000000D+00 E= 4.956990D+00 Symmetry=a2u - MO Center= 3.7D-14, 1.0D-14, -6.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 4.862414 1 C s 64 -4.862414 2 C s - 16 -3.499236 1 C pz 73 -3.499236 2 C pz - 6 1.134260 1 C s 63 -1.134260 2 C s - 13 0.716040 1 C pz 70 0.716040 2 C pz - 125 -0.627475 3 Br s 200 -0.627475 4 Br s - - Vector 445 Occ=0.000000D+00 E= 4.978388D+00 Symmetry=a1g - MO Center= -1.3D-12, -1.6D-13, 1.2D-13, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.077783 1 C s 64 2.077783 2 C s - 16 -0.944316 1 C pz 73 0.944316 2 C pz - 125 -0.890592 3 Br s 200 -0.890592 4 Br s - 275 -0.890592 5 Br s 350 -0.890592 6 Br s - 425 -0.890592 7 Br s 500 -0.890592 8 Br s - - Vector 446 Occ=0.000000D+00 E= 4.998480D+00 Symmetry=eg - MO Center= 2.6D-13, 2.1D-13, 7.7D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 4.552995 1 C px 71 -4.552995 2 C px - 200 -3.112122 4 Br s 500 -3.112122 8 Br s - 17 1.941132 1 C px 74 -1.941132 2 C px - 125 1.935005 3 Br s 350 1.935005 6 Br s - 216 1.869227 4 Br px 516 -1.869227 8 Br px - - Vector 447 Occ=0.000000D+00 E= 4.998480D+00 Symmetry=eg - MO Center= 5.3D-13, 5.4D-14, -3.3D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 4.552995 1 C py 72 -4.552995 2 C py - 275 2.913961 5 Br s 425 2.913961 7 Br s - 125 -2.476394 3 Br s 350 -2.476394 6 Br s - 18 1.941132 1 C py 75 -1.941132 2 C py - 292 1.716676 5 Br py 442 -1.716676 7 Br py - - Vector 448 Occ=0.000000D+00 E= 4.999494D+00 Symmetry=eu - MO Center= -1.7D-12, -1.6D-12, -6.2D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 304 0.610564 5 Br d 0 454 -0.610564 7 Br d 0 - 303 0.549575 5 Br d -1 453 -0.549575 7 Br d -1 - 309 -0.513242 5 Br d 0 459 0.513242 7 Br d 0 - 229 -0.487990 4 Br d 0 529 0.487990 8 Br d 0 - 308 -0.470160 5 Br d -1 458 0.470160 7 Br d -1 - - Vector 449 Occ=0.000000D+00 E= 4.999494D+00 Symmetry=eu - MO Center= -1.9D-12, 8.0D-13, -3.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 154 0.634250 3 Br d 0 379 -0.634250 6 Br d 0 - 152 -0.552790 3 Br d -2 377 0.552790 6 Br d -2 - 159 -0.533153 3 Br d 0 384 0.533153 6 Br d 0 - 157 0.524625 3 Br d -2 382 -0.524625 6 Br d -2 - 125 0.449768 3 Br s 350 -0.449768 6 Br s - - Vector 450 Occ=0.000000D+00 E= 5.011720D+00 Symmetry=a1g - MO Center= 2.1D-12, 5.0D-13, -3.3D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.873802 1 C s 64 1.873802 2 C s - 154 -0.706049 3 Br d 0 229 -0.706049 4 Br d 0 - 304 -0.706049 5 Br d 0 379 -0.706049 6 Br d 0 - 454 -0.706049 7 Br d 0 529 -0.706049 8 Br d 0 - 159 0.635453 3 Br d 0 234 0.635453 4 Br d 0 - - Vector 451 Occ=0.000000D+00 E= 5.043255D+00 Symmetry=a1g - MO Center= 1.3D-12, 2.8D-13, -4.1D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 2.594126 1 C pz 73 -2.594126 2 C pz - 19 1.630852 1 C pz 76 -1.630852 2 C pz - 6 1.510561 1 C s 63 1.510561 2 C s - 13 -1.390685 1 C pz 70 1.390685 2 C pz - 32 -0.713657 1 C d 0 89 -0.713657 2 C d 0 - - Vector 452 Occ=0.000000D+00 E= 5.054063D+00 Symmetry=a1u - MO Center= -1.3D-11, 3.1D-12, -8.6D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 166 0.529787 3 Br d 2 391 -0.529787 6 Br d 2 - 228 -0.492833 4 Br d -1 305 0.492833 5 Br d 1 - 455 -0.492833 7 Br d 1 528 0.492833 8 Br d -1 - 237 0.458809 4 Br d -2 312 -0.458809 5 Br d -2 - 462 0.458809 7 Br d -2 537 -0.458809 8 Br d -2 - - Vector 453 Occ=0.000000D+00 E= 5.056183D+00 Symmetry=eg - MO Center= 5.0D-13, 2.9D-13, 2.1D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.364239 3 Br s 350 2.364239 6 Br s - 200 -2.252517 4 Br s 500 -2.252517 8 Br s - 216 1.860308 4 Br px 516 -1.860308 8 Br px - 14 1.437248 1 C px 71 -1.437248 2 C px - 141 1.438763 3 Br px 366 -1.438763 6 Br px - - Vector 454 Occ=0.000000D+00 E= 5.056183D+00 Symmetry=eg - MO Center= 1.3D-11, -1.8D-12, -2.0D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.665486 5 Br s 425 2.665486 7 Br s - 292 2.193947 5 Br py 442 -2.193947 7 Br py - 15 1.437248 1 C py 72 -1.437248 2 C py - 200 -1.429497 4 Br s 500 -1.429497 8 Br s - 125 -1.235988 3 Br s 350 -1.235988 6 Br s - - Vector 455 Occ=0.000000D+00 E= 5.064539D+00 Symmetry=a2u - MO Center= -6.7D-13, -2.2D-12, 4.0D-12, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -7.957660 1 C pz 73 -7.957660 2 C pz - 7 7.550060 1 C s 64 -7.550060 2 C s - 19 -2.801602 1 C pz 76 -2.801602 2 C pz - 32 2.040011 1 C d 0 89 -2.040011 2 C d 0 - 125 1.725961 3 Br s 200 1.725961 4 Br s - - Vector 456 Occ=0.000000D+00 E= 5.078329D+00 Symmetry=eu - MO Center= -1.6D-12, 3.3D-13, -1.4D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 0.947628 1 C d -2 87 -0.947628 2 C d -2 - 33 0.657557 1 C d 1 90 -0.657557 2 C d 1 - 125 -0.613548 3 Br s 350 0.613548 6 Br s - 302 -0.584481 5 Br d -2 452 0.584481 7 Br d -2 - 142 0.576575 3 Br py 367 0.576575 6 Br py - - Vector 457 Occ=0.000000D+00 E= 5.078329D+00 Symmetry=eu - MO Center= -1.3D-12, 1.9D-13, 1.0D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.947628 1 C d 2 91 -0.947628 2 C d 2 - 292 -0.719390 5 Br py 442 -0.719390 7 Br py - 31 -0.657557 1 C d -1 88 0.657557 2 C d -1 - 156 -0.637308 3 Br d 2 381 0.637308 6 Br d 2 - 216 -0.630112 4 Br px 516 -0.630112 8 Br px - - Vector 458 Occ=0.000000D+00 E= 5.097093D+00 Symmetry=eg - MO Center= 1.2D-12, 3.5D-14, -9.5D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.078709 1 C px 74 -2.078709 2 C px - 14 -1.558842 1 C px 71 1.558842 2 C px - 33 -0.762427 1 C d 1 90 -0.762427 2 C d 1 - 305 0.683875 5 Br d 1 455 0.683875 7 Br d 1 - 310 -0.632312 5 Br d 1 460 -0.632312 7 Br d 1 - - Vector 459 Occ=0.000000D+00 E= 5.097093D+00 Symmetry=eg - MO Center= 2.0D-12, 2.0D-13, -8.9D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 2.078709 1 C py 75 -2.078709 2 C py - 15 -1.558842 1 C py 72 1.558842 2 C py - 31 0.762427 1 C d -1 88 0.762427 2 C d -1 - 228 -0.628646 4 Br d -1 528 -0.628646 8 Br d -1 - 293 0.612820 5 Br pz 443 -0.612820 7 Br pz - - Vector 460 Occ=0.000000D+00 E= 5.100217D+00 Symmetry=eu - MO Center= -5.3D-13, 1.4D-13, 1.1D-11, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.414694 1 C py 72 1.414694 2 C py - 18 1.120619 1 C py 75 1.120619 2 C py - 275 1.013061 5 Br s 425 -1.013061 7 Br s - 166 -0.831003 3 Br d 2 391 0.831003 6 Br d 2 - 12 -0.799086 1 C py 69 -0.799086 2 C py - - Vector 461 Occ=0.000000D+00 E= 5.100217D+00 Symmetry=eu - MO Center= 2.8D-13, -8.0D-13, 9.9D-12, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.414694 1 C px 71 1.414694 2 C px - 17 1.120619 1 C px 74 1.120619 2 C px - 125 0.958597 3 Br s 350 -0.958597 6 Br s - 291 -0.822863 5 Br px 441 -0.822863 7 Br px - 11 -0.799086 1 C px 68 -0.799086 2 C px - - Vector 462 Occ=0.000000D+00 E= 5.155963D+00 Symmetry=a2g - MO Center= 5.5D-13, 1.9D-13, 5.8D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 228 0.741053 4 Br d -1 305 -0.741053 5 Br d 1 - 455 -0.741053 7 Br d 1 528 0.741053 8 Br d -1 - 233 -0.718525 4 Br d -1 310 0.718525 5 Br d 1 - 460 0.718525 7 Br d 1 533 -0.718525 8 Br d -1 - 153 -0.542488 3 Br d -1 155 0.542488 3 Br d 1 - - Vector 463 Occ=0.000000D+00 E= 5.174078D+00 Symmetry=a2g - MO Center= 5.0D-13, 2.5D-13, 4.8D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.726842 3 Br d 2 386 -0.726842 6 Br d 2 - 156 0.665197 3 Br d 2 381 0.665197 6 Br d 2 - 166 0.640166 3 Br d 2 391 0.640166 6 Br d 2 - 232 -0.629464 4 Br d -2 307 0.629464 5 Br d -2 - 457 0.629464 7 Br d -2 532 -0.629464 8 Br d -2 - - Vector 464 Occ=0.000000D+00 E= 5.259822D+00 Symmetry=eu - MO Center= 4.4D-13, 4.3D-14, -2.6D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 310 -0.687715 5 Br d 1 460 0.687715 7 Br d 1 - 305 0.663088 5 Br d 1 455 -0.663088 7 Br d 1 - 159 -0.646466 3 Br d 0 384 0.646466 6 Br d 0 - 154 0.628881 3 Br d 0 379 -0.628881 6 Br d 0 - 233 -0.498251 4 Br d -1 533 0.498251 8 Br d -1 - - Vector 465 Occ=0.000000D+00 E= 5.259822D+00 Symmetry=eu - MO Center= 4.0D-13, 1.2D-13, -5.1D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 158 -0.624754 3 Br d -1 309 0.621989 5 Br d 0 - 383 0.624754 6 Br d -1 459 -0.621989 7 Br d 0 - 233 -0.606808 4 Br d -1 304 -0.605070 5 Br d 0 - 454 0.605070 7 Br d 0 533 0.606808 8 Br d -1 - 153 0.598721 3 Br d -1 378 -0.598721 6 Br d -1 - - Vector 466 Occ=0.000000D+00 E= 5.312088D+00 Symmetry=eg - MO Center= -3.7D-13, -6.3D-13, -3.7D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 2.090666 1 C d -1 88 2.090666 2 C d -1 - 34 -0.813472 1 C d 2 91 -0.813472 2 C d 2 - 15 -0.685258 1 C py 72 0.685258 2 C py - 156 0.640757 3 Br d 2 227 -0.639463 4 Br d -2 - 381 0.640757 6 Br d 2 527 -0.639463 8 Br d -2 - - Vector 467 Occ=0.000000D+00 E= 5.312088D+00 Symmetry=eg - MO Center= 3.8D-14, -1.4D-13, 2.0D-13, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 2.090666 1 C d 1 90 2.090666 2 C d 1 - 30 0.813472 1 C d -2 87 0.813472 2 C d -2 - 14 0.685258 1 C px 71 -0.685258 2 C px - 302 -0.665458 5 Br d -2 452 -0.665458 7 Br d -2 - 307 0.616865 5 Br d -2 457 0.616865 7 Br d -2 - - Vector 468 Occ=0.000000D+00 E= 5.339842D+00 Symmetry=a2u - MO Center= 9.7D-14, 5.0D-13, 3.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.325355 1 C s 63 -3.325355 2 C s - 7 -2.798084 1 C s 64 2.798084 2 C s - 16 2.198933 1 C pz 73 2.198933 2 C pz - 5 -1.051529 1 C s 62 1.051529 2 C s - 125 -0.960086 3 Br s 200 -0.960086 4 Br s - - Vector 469 Occ=0.000000D+00 E= 5.397878D+00 Symmetry=eg - MO Center= 1.5D-13, -2.1D-13, -8.2D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.808658 1 C d -1 88 1.808658 2 C d -1 - 33 1.443340 1 C d 1 90 1.443340 2 C d 1 - 124 -1.090874 3 Br s 349 -1.090874 6 Br s - 159 0.901121 3 Br d 0 384 0.901121 6 Br d 0 - 154 -0.772191 3 Br d 0 379 -0.772191 6 Br d 0 - - Vector 470 Occ=0.000000D+00 E= 5.397878D+00 Symmetry=eg - MO Center= 2.6D-13, 1.1D-13, -3.0D-14, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.808658 1 C d 1 90 1.808658 2 C d 1 - 31 -1.443340 1 C d -1 88 -1.443340 2 C d -1 - 199 1.005997 4 Br s 499 1.005997 8 Br s - 274 -0.883452 5 Br s 424 -0.883452 7 Br s - 234 -0.831008 4 Br d 0 534 -0.831008 8 Br d 0 - - Vector 471 Occ=0.000000D+00 E= 5.437682D+00 Symmetry=a1u - MO Center= 3.5D-13, 1.3D-13, -1.8D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 -0.718962 3 Br d 2 386 0.718962 6 Br d 2 - 156 0.674699 3 Br d 2 381 -0.674699 6 Br d 2 - 232 -0.622639 4 Br d -2 307 0.622639 5 Br d -2 - 457 -0.622639 7 Br d -2 532 0.622639 8 Br d -2 - 227 0.584306 4 Br d -2 302 -0.584306 5 Br d -2 - - Vector 472 Occ=0.000000D+00 E= 5.446866D+00 Symmetry=eu - MO Center= -5.6D-13, 8.0D-14, 9.1D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.491453 1 C d -2 87 -1.491453 2 C d -2 - 125 1.173669 3 Br s 350 -1.173669 6 Br s - 17 1.144252 1 C px 74 1.144252 2 C px - 124 1.127837 3 Br s 349 -1.127837 6 Br s - 200 -0.782250 4 Br s 500 0.782250 8 Br s - - Vector 473 Occ=0.000000D+00 E= 5.446866D+00 Symmetry=eu - MO Center= 2.6D-13, 1.3D-13, 7.0D-13, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.491453 1 C d 2 91 -1.491453 2 C d 2 - 18 1.144252 1 C py 75 1.144252 2 C py - 275 1.129250 5 Br s 425 -1.129250 7 Br s - 274 1.085153 5 Br s 424 -1.085153 7 Br s - 200 -0.903604 4 Br s 500 0.903604 8 Br s - - Vector 474 Occ=0.000000D+00 E= 5.596902D+00 Symmetry=a2g - MO Center= 9.6D-14, 9.7D-14, 3.2D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 161 0.480794 3 Br d 2 386 0.480794 6 Br d 2 - 156 -0.445676 3 Br d 2 381 -0.445676 6 Br d 2 - 50 0.425247 1 C g -3 56 0.425247 1 C g 3 - 107 0.425247 2 C g -3 113 0.425247 2 C g 3 - 232 0.416380 4 Br d -2 307 -0.416380 5 Br d -2 - - Vector 475 Occ=0.000000D+00 E= 5.628568D+00 Symmetry=eg - MO Center= 5.0D-14, 5.0D-14, 3.3D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.415160 3 Br s 349 1.415160 6 Br s - 14 1.082864 1 C px 71 -1.082864 2 C px - 199 -0.859664 4 Br s 499 -0.859664 8 Br s - 15 -0.843781 1 C py 72 0.843781 2 C py - 123 -0.629245 3 Br s 348 -0.629245 6 Br s - - Vector 476 Occ=0.000000D+00 E= 5.628568D+00 Symmetry=eg - MO Center= 6.8D-14, -8.7D-15, -3.6D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.313370 5 Br s 424 1.313370 7 Br s - 199 -1.137759 4 Br s 499 -1.137759 8 Br s - 15 1.082864 1 C py 72 -1.082864 2 C py - 14 0.843781 1 C px 71 -0.843781 2 C px - 308 -0.654628 5 Br d -1 458 -0.654628 7 Br d -1 - - Vector 477 Occ=0.000000D+00 E= 5.708614D+00 Symmetry=a1g - MO Center= -9.3D-14, 3.9D-14, 1.6D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.627942 1 C pz 73 -1.627942 2 C pz - 7 -1.377884 1 C s 64 -1.377884 2 C s - 13 -1.045613 1 C pz 70 1.045613 2 C pz - 6 -0.808321 1 C s 63 -0.808321 2 C s - 5 0.709240 1 C s 62 0.709240 2 C s - - Vector 478 Occ=0.000000D+00 E= 5.790684D+00 Symmetry=eu - MO Center= 2.8D-15, -1.9D-14, 1.3D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.821358 1 C px 71 2.821358 2 C px - 124 2.350457 3 Br s 349 -2.350457 6 Br s - 15 -1.911443 1 C py 72 -1.911443 2 C py - 33 -1.612743 1 C d 1 90 1.612743 2 C d 1 - 199 -1.566579 4 Br s 499 1.566579 8 Br s - - Vector 479 Occ=0.000000D+00 E= 5.790684D+00 Symmetry=eu - MO Center= 5.7D-14, 4.1D-14, 4.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.821358 1 C py 72 2.821358 2 C py - 274 2.261502 5 Br s 424 -2.261502 7 Br s - 14 1.911443 1 C px 71 1.911443 2 C px - 199 -1.809610 4 Br s 499 1.809610 8 Br s - 31 1.612743 1 C d -1 88 -1.612743 2 C d -1 - - Vector 480 Occ=0.000000D+00 E= 5.846445D+00 Symmetry=a2u - MO Center= 1.4D-14, 4.5D-16, -1.8D-13, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 7.071634 1 C s 64 -7.071634 2 C s - 16 -6.242167 1 C pz 73 -6.242167 2 C pz - 6 4.243454 1 C s 63 -4.243454 2 C s - 32 2.072121 1 C d 0 89 -2.072121 2 C d 0 - 13 -1.858990 1 C pz 70 -1.858990 2 C pz - - Vector 481 Occ=0.000000D+00 E= 6.027598D+00 Symmetry=eu - MO Center= -5.0D-13, -5.4D-13, -2.9D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 124 1.842421 3 Br s 349 -1.842421 6 Br s - 14 1.321864 1 C px 71 1.321864 2 C px - 199 -1.227972 4 Br s 499 1.227972 8 Br s - 30 0.962835 1 C d -2 87 -0.962835 2 C d -2 - 15 -0.895551 1 C py 72 -0.895551 2 C py - - Vector 482 Occ=0.000000D+00 E= 6.027598D+00 Symmetry=eu - MO Center= 2.8D-14, 2.3D-14, 3.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 274 1.772692 5 Br s 424 -1.772692 7 Br s - 199 -1.418475 4 Br s 499 1.418475 8 Br s - 15 1.321864 1 C py 72 1.321864 2 C py - 34 0.962835 1 C d 2 91 -0.962835 2 C d 2 - 14 0.895551 1 C px 71 0.895551 2 C px - - Vector 483 Occ=0.000000D+00 E= 6.058550D+00 Symmetry=a1g - MO Center= 8.8D-14, -1.7D-13, -2.6D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.122820 1 C s 63 4.122820 2 C s - 16 2.855979 1 C pz 73 -2.855979 2 C pz - 7 -2.068750 1 C s 64 -2.068750 2 C s - 32 -1.982868 1 C d 0 89 -1.982868 2 C d 0 - 13 -1.356539 1 C pz 70 1.356539 2 C pz - - Vector 484 Occ=0.000000D+00 E= 6.109925D+00 Symmetry=eg - MO Center= 5.2D-13, 6.7D-13, 3.2D-12, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.927903 1 C px 33 1.936303 1 C d 1 - 71 -1.927903 2 C px 90 1.936303 2 C d 1 - 200 0.988555 4 Br s 500 0.988555 8 Br s - 15 0.972004 1 C py 31 -0.976239 1 C d -1 - 72 -0.972004 2 C py 88 -0.976239 2 C d -1 - - Vector 485 Occ=0.000000D+00 E= 6.109925D+00 Symmetry=eg - MO Center= -1.5D-14, 5.2D-14, -1.7D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.927903 1 C py 31 -1.936303 1 C d -1 - 72 -1.927903 2 C py 88 -1.936303 2 C d -1 - 14 -0.972004 1 C px 33 -0.976239 1 C d 1 - 71 0.972004 2 C px 90 -0.976239 2 C d 1 - 125 0.958979 3 Br s 350 0.958979 6 Br s - - Vector 486 Occ=0.000000D+00 E= 6.261681D+00 Symmetry=a2u - MO Center= -1.9D-14, 9.7D-16, -7.7D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.099168 1 C s 63 -6.099168 2 C s - 5 -1.975383 1 C s 62 1.975383 2 C s - 13 -1.434368 1 C pz 70 -1.434368 2 C pz - 45 -1.257443 1 C f 0 102 -1.257443 2 C f 0 - 124 -1.125915 3 Br s 199 -1.125915 4 Br s - - Vector 487 Occ=0.000000D+00 E= 6.277013D+00 Symmetry=eu - MO Center= 1.7D-14, -5.7D-15, -1.7D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.058460 1 C d -2 87 -1.058460 2 C d -2 - 28 -0.770034 1 C d 1 85 0.770034 2 C d 1 - 25 -0.731578 1 C d -2 82 0.731578 2 C d -2 - 23 0.658398 1 C d 1 80 -0.658398 2 C d 1 - 20 0.644572 1 C d -2 77 -0.644572 2 C d -2 - - Vector 488 Occ=0.000000D+00 E= 6.277013D+00 Symmetry=eu - MO Center= -3.8D-15, 2.7D-15, 1.4D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.058460 1 C d 2 91 -1.058460 2 C d 2 - 26 0.770034 1 C d -1 83 -0.770034 2 C d -1 - 29 -0.731578 1 C d 2 86 0.731578 2 C d 2 - 21 -0.658398 1 C d -1 78 0.658398 2 C d -1 - 24 0.644572 1 C d 2 81 -0.644572 2 C d 2 - - Vector 489 Occ=0.000000D+00 E= 6.357328D+00 Symmetry=a1g - MO Center= 1.5D-15, 3.1D-14, 5.9D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.808838 1 C d 0 89 1.808838 2 C d 0 - 16 -1.744389 1 C pz 73 1.744389 2 C pz - 13 1.644867 1 C pz 70 -1.644867 2 C pz - 45 -1.183906 1 C f 0 102 1.183906 2 C f 0 - 6 -1.095717 1 C s 63 -1.095717 2 C s - - Vector 490 Occ=0.000000D+00 E= 6.439137D+00 Symmetry=a2u - MO Center= -2.3D-15, 6.3D-15, -8.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 5.825701 1 C pz 73 5.825701 2 C pz - 32 -1.913404 1 C d 0 89 1.913404 2 C d 0 - 13 -1.476995 1 C pz 70 -1.476995 2 C pz - 6 -1.153653 1 C s 63 1.153653 2 C s - 124 -1.098815 3 Br s 199 -1.098815 4 Br s - - Vector 491 Occ=0.000000D+00 E= 6.453291D+00 Symmetry=eg - MO Center= 2.7D-14, -2.2D-14, -4.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 1.971829 1 C d 1 90 1.971829 2 C d 1 - 46 -1.605102 1 C f 1 103 1.605102 2 C f 1 - 11 0.935126 1 C px 68 -0.935126 2 C px - 39 0.839557 1 C f 1 96 -0.839557 2 C f 1 - 14 0.660846 1 C px 71 -0.660846 2 C px - - Vector 492 Occ=0.000000D+00 E= 6.453291D+00 Symmetry=eg - MO Center= -1.2D-14, 8.9D-15, -1.7D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 1.971829 1 C d -1 88 1.971829 2 C d -1 - 44 -1.605102 1 C f -1 101 1.605102 2 C f -1 - 12 -0.935126 1 C py 69 0.935126 2 C py - 37 0.839557 1 C f -1 94 -0.839557 2 C f -1 - 15 -0.660846 1 C py 72 0.660846 2 C py - - Vector 493 Occ=0.000000D+00 E= 6.500595D+00 Symmetry=a1u - MO Center= 5.4D-14, 6.7D-14, -1.4D-13, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.814774 1 C f -3 48 0.814774 1 C f 3 - 99 0.814774 2 C f -3 105 0.814774 2 C f 3 - 35 -0.622952 1 C f -3 41 -0.622952 1 C f 3 - 92 -0.622952 2 C f -3 98 -0.622952 2 C f 3 - 166 0.287712 3 Br d 2 391 -0.287712 6 Br d 2 - - Vector 494 Occ=0.000000D+00 E= 6.559072D+00 Symmetry=eg - MO Center= -2.2D-14, -6.7D-15, -5.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.356363 1 C py 72 -2.356363 2 C py - 34 1.481456 1 C d 2 91 1.481456 2 C d 2 - 274 1.313918 5 Br s 424 1.313918 7 Br s - 30 -1.050051 1 C d -2 87 -1.050051 2 C d -2 - 12 -0.886630 1 C py 69 0.886630 2 C py - - Vector 495 Occ=0.000000D+00 E= 6.559072D+00 Symmetry=eg - MO Center= 3.9D-15, -5.3D-14, -3.2D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.356363 1 C px 71 -2.356363 2 C px - 30 1.481456 1 C d -2 87 1.481456 2 C d -2 - 199 -1.199165 4 Br s 499 -1.199165 8 Br s - 124 1.076608 3 Br s 349 1.076608 6 Br s - 34 1.050051 1 C d 2 91 1.050051 2 C d 2 - - Vector 496 Occ=0.000000D+00 E= 6.620479D+00 Symmetry=a1g - MO Center= 1.0D-14, 2.7D-15, 1.4D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.253110 1 C s 7 -2.246774 1 C s - 63 2.253110 2 C s 64 -2.246774 2 C s - 124 0.991718 3 Br s 199 0.991718 4 Br s - 274 0.991718 5 Br s 349 0.991718 6 Br s - 424 0.991718 7 Br s 499 0.991718 8 Br s - - Vector 497 Occ=0.000000D+00 E= 6.704609D+00 Symmetry=a2u - MO Center= 1.1D-14, 1.1D-15, 1.9D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 7.162108 1 C pz 73 7.162108 2 C pz - 7 -6.373450 1 C s 64 6.373450 2 C s - 32 -2.710301 1 C d 0 89 2.710301 2 C d 0 - 6 -1.603683 1 C s 63 1.603683 2 C s - 124 -1.145317 3 Br s 199 -1.145317 4 Br s - - Vector 498 Occ=0.000000D+00 E= 6.715244D+00 Symmetry=eu - MO Center= -8.3D-15, -6.3D-14, 5.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 3.151345 1 C px 71 3.151345 2 C px - 124 2.831982 3 Br s 349 -2.831982 6 Br s - 30 2.687392 1 C d -2 87 -2.687392 2 C d -2 - 15 -2.134647 1 C py 72 -2.134647 2 C py - 199 -1.887714 4 Br s 499 1.887714 8 Br s - - Vector 499 Occ=0.000000D+00 E= 6.715244D+00 Symmetry=eu - MO Center= -3.6D-14, -2.9D-14, 1.9D-13, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 3.151345 1 C py 72 3.151345 2 C py - 274 2.724918 5 Br s 424 -2.724918 7 Br s - 34 2.687392 1 C d 2 91 -2.687392 2 C d 2 - 199 -2.180219 4 Br s 499 2.180219 8 Br s - 14 2.134647 1 C px 71 2.134647 2 C px - - Vector 500 Occ=0.000000D+00 E= 6.819940D+00 Symmetry=a2g - MO Center= 1.9D-14, 3.9D-15, 1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.030144 1 C f -3 48 1.030144 1 C f 3 - 99 -1.030144 2 C f -3 105 -1.030144 2 C f 3 - 35 -0.685697 1 C f -3 41 -0.685697 1 C f 3 - 92 0.685697 2 C f -3 98 0.685697 2 C f 3 - 217 -0.354966 4 Br py 291 -0.354966 5 Br px - - Vector 501 Occ=0.000000D+00 E= 6.982274D+00 Symmetry=eu - MO Center= -2.4D-14, -1.1D-13, -5.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.794337 1 C f -2 100 -0.794337 2 C f -2 - 30 0.751697 1 C d -2 87 -0.751697 2 C d -2 - 25 -0.674715 1 C d -2 82 0.674715 2 C d -2 - 46 0.669678 1 C f 1 103 0.669678 2 C f 1 - 39 -0.605056 1 C f 1 96 -0.605056 2 C f 1 - - Vector 502 Occ=0.000000D+00 E= 6.982274D+00 Symmetry=eu - MO Center= -5.7D-14, 2.2D-16, -1.4D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 -0.794337 1 C f 2 104 -0.794337 2 C f 2 - 34 0.751697 1 C d 2 91 -0.751697 2 C d 2 - 29 -0.674715 1 C d 2 86 0.674715 2 C d 2 - 44 -0.669678 1 C f -1 101 -0.669678 2 C f -1 - 37 0.605056 1 C f -1 94 0.605056 2 C f -1 - - Vector 503 Occ=0.000000D+00 E= 7.010648D+00 Symmetry=eu - MO Center= -6.1D-15, 1.1D-14, 2.3D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 1.580348 5 Br s 425 -1.580348 7 Br s - 200 -1.263312 4 Br s 500 1.263312 8 Br s - 15 1.173748 1 C py 72 1.173748 2 C py - 293 -1.027033 5 Br pz 443 -1.027033 7 Br pz - 292 1.011121 5 Br py 442 1.011121 7 Br py - - Vector 504 Occ=0.000000D+00 E= 7.010648D+00 Symmetry=eu - MO Center= 3.3D-14, 5.2D-15, 4.6D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 1.641788 3 Br s 350 -1.641788 6 Br s - 14 1.173748 1 C px 71 1.173748 2 C px - 200 -1.095455 4 Br s 500 1.095455 8 Br s - 143 -1.066962 3 Br pz 368 -1.066962 6 Br pz - 25 0.977444 1 C d -2 82 -0.977444 2 C d -2 - - Vector 505 Occ=0.000000D+00 E= 7.056418D+00 Symmetry=eg - MO Center= 1.8D-13, 1.2D-13, 9.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 2.864596 1 C px 71 -2.864596 2 C px - 199 -2.373282 4 Br s 499 -2.373282 8 Br s - 216 1.767398 4 Br px 516 -1.767398 8 Br px - 274 1.499871 5 Br s 424 1.499871 7 Br s - 198 1.453807 4 Br s 498 1.453807 8 Br s - - Vector 506 Occ=0.000000D+00 E= 7.056418D+00 Symmetry=eg - MO Center= -1.3D-14, 6.6D-14, 1.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 2.864596 1 C py 72 -2.864596 2 C py - 124 -2.236166 3 Br s 349 -2.236166 6 Br s - 274 1.874479 5 Br s 424 1.874479 7 Br s - 123 1.369813 3 Br s 348 1.369813 6 Br s - 125 -1.341757 3 Br s 292 1.340240 5 Br py - - Vector 507 Occ=0.000000D+00 E= 7.230808D+00 Symmetry=a1g - MO Center= 3.1D-14, -2.8D-14, -5.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.018153 1 C s 63 7.018153 2 C s - 16 4.670756 1 C pz 73 -4.670756 2 C pz - 32 -2.572353 1 C d 0 89 -2.572353 2 C d 0 - 13 -2.074342 1 C pz 70 2.074342 2 C pz - 5 -1.568915 1 C s 62 -1.568915 2 C s - - Vector 508 Occ=0.000000D+00 E= 7.642044D+00 Symmetry=eg - MO Center= 8.0D-15, 5.0D-14, 3.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.541690 1 C d 1 85 1.541690 2 C d 1 - 26 1.233827 1 C d -1 46 -1.232534 1 C f 1 - 83 1.233827 2 C d -1 103 1.232534 2 C f 1 - 44 -0.986407 1 C f -1 101 0.986407 2 C f -1 - 125 -0.908126 3 Br s 350 -0.908126 6 Br s - - Vector 509 Occ=0.000000D+00 E= 7.642044D+00 Symmetry=eg - MO Center= 3.0D-14, -5.0D-15, 2.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.541690 1 C d -1 83 1.541690 2 C d -1 - 28 -1.233827 1 C d 1 44 -1.232534 1 C f -1 - 85 -1.233827 2 C d 1 101 1.232534 2 C f -1 - 46 0.986407 1 C f 1 103 -0.986407 2 C f 1 - 275 0.836825 5 Br s 425 0.836825 7 Br s - - Vector 510 Occ=0.000000D+00 E= 8.239578D+00 Symmetry=a1g - MO Center= 1.4D-14, -1.0D-14, 2.0D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.153375 1 C s 64 5.153375 2 C s - 122 -3.553107 3 Br s 197 -3.553107 4 Br s - 272 -3.553107 5 Br s 347 -3.553107 6 Br s - 422 -3.553107 7 Br s 497 -3.553107 8 Br s - 123 3.433689 3 Br s 198 3.433689 4 Br s - - Vector 511 Occ=0.000000D+00 E= 8.296415D+00 Symmetry=a2u - MO Center= -8.1D-15, -2.6D-14, -3.2D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 10.815649 1 C pz 73 10.815649 2 C pz - 6 -9.146423 1 C s 63 9.146423 2 C s - 7 -4.850029 1 C s 64 4.850029 2 C s - 5 3.571098 1 C s 62 -3.571098 2 C s - 32 -3.329010 1 C d 0 89 3.329010 2 C d 0 - - Vector 512 Occ=0.000000D+00 E= 8.450436D+00 Symmetry=eg - MO Center= 3.0D-14, 1.4D-13, -1.6D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.061419 1 C py 72 -7.061419 2 C py - 123 6.161776 3 Br s 348 6.161776 6 Br s - 124 -5.433088 3 Br s 349 -5.433088 6 Br s - 122 -5.192188 3 Br s 347 -5.192188 6 Br s - 273 -4.821824 5 Br s 423 -4.821824 7 Br s - - Vector 513 Occ=0.000000D+00 E= 8.450436D+00 Symmetry=eg - MO Center= -2.2D-13, 7.8D-15, -2.0D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.061419 1 C px 71 -7.061419 2 C px - 198 6.341384 4 Br s 498 6.341384 8 Br s - 199 -5.591456 4 Br s 499 -5.591456 8 Br s - 197 -5.343534 4 Br s 497 -5.343534 8 Br s - 216 4.992000 4 Br px 516 -4.992000 8 Br px - - Vector 514 Occ=0.000000D+00 E= 8.534560D+00 Symmetry=a2u - MO Center= 8.4D-14, -4.7D-14, 1.2D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 18.890638 1 C s 63 -18.890638 2 C s - 7 9.040187 1 C s 64 -9.040187 2 C s - 5 -8.463223 1 C s 62 8.463223 2 C s - 13 -5.398056 1 C pz 70 -5.398056 2 C pz - 27 3.242363 1 C d 0 84 -3.242363 2 C d 0 - - Vector 515 Occ=0.000000D+00 E= 8.606422D+00 Symmetry=eu - MO Center= -2.2D-14, 1.5D-13, 2.9D-13, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 7.854723 1 C px 71 7.854723 2 C px - 123 -6.855886 3 Br s 348 6.855886 6 Br s - 124 6.173551 3 Br s 349 -6.173551 6 Br s - 122 5.476814 3 Br s 347 -5.476814 6 Br s - 15 -5.320916 1 C py 72 -5.320916 2 C py - - Vector 516 Occ=0.000000D+00 E= 8.606422D+00 Symmetry=eu - MO Center= 6.1D-14, -1.3D-13, 4.4D-14, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 7.854723 1 C py 72 7.854723 2 C py - 273 -6.596599 5 Br s 423 6.596599 7 Br s - 292 6.080966 5 Br py 442 6.080966 7 Br py - 274 5.940070 5 Br s 424 -5.940070 7 Br s - 14 5.320916 1 C px 71 5.320916 2 C px - - Vector 517 Occ=0.000000D+00 E= 8.953225D+00 Symmetry=a2u - MO Center= 1.9D-14, 9.9D-15, 1.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 6.253702 1 C s 63 -6.253702 2 C s - 5 -5.247436 1 C s 62 5.247436 2 C s - 4 3.220727 1 C s 61 -3.220727 2 C s - 16 2.060383 1 C pz 73 2.060383 2 C pz - 216 1.863726 4 Br px 292 -1.863726 5 Br py - - Vector 518 Occ=0.000000D+00 E= 9.198268D+00 Symmetry=a1g - MO Center= 9.8D-15, -1.6D-14, -2.5D-13, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -8.700855 1 C s 63 -8.700855 2 C s - 5 7.990993 1 C s 62 7.990993 2 C s - 7 -5.014460 1 C s 64 -5.014460 2 C s - 4 -4.023364 1 C s 61 -4.023364 2 C s - 216 -2.458419 4 Br px 292 2.458419 5 Br py - - Vector 519 Occ=0.000000D+00 E= 1.359269D+01 Symmetry=eg - MO Center= 1.9D-16, 2.4D-15, -1.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 2.215863 5 Br px 432 -2.215863 7 Br px - 285 -2.026391 5 Br px 435 2.026391 7 Br px - 208 -1.923583 4 Br py 508 1.923583 8 Br py - 211 1.759117 4 Br py 511 -1.759117 8 Br py - 134 -1.331119 3 Br pz 359 1.331119 6 Br pz - - Vector 520 Occ=0.000000D+00 E= 1.359269D+01 Symmetry=eg - MO Center= -2.0D-14, -1.5D-14, 0.0D+00, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 132 1.744197 3 Br px 357 -1.744197 6 Br px - 133 1.650199 3 Br py 358 -1.650199 6 Br py - 135 -1.595060 3 Br px 360 1.595060 6 Br px - 136 -1.509065 3 Br py 361 1.509065 6 Br py - 208 1.339493 4 Br py 508 -1.339493 8 Br py - - Vector 521 Occ=0.000000D+00 E= 1.360625D+01 Symmetry=a1g - MO Center= -3.4D-15, 6.1D-16, -6.8D-15, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.838325 3 Br pz 209 1.838325 4 Br pz - 284 1.838325 5 Br pz 359 -1.838325 6 Br pz - 434 -1.838325 7 Br pz 509 -1.838325 8 Br pz - 137 -1.693982 3 Br pz 212 -1.693982 4 Br pz - 287 -1.693982 5 Br pz 362 1.693982 6 Br pz - - Vector 522 Occ=0.000000D+00 E= 1.365575D+01 Symmetry=eu - MO Center= 4.2D-17, 9.0D-15, -1.3D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.948113 3 Br pz 359 1.948113 6 Br pz - 137 -1.802377 3 Br pz 362 -1.802377 6 Br pz - 282 -1.681709 5 Br px 432 -1.681709 7 Br px - 285 1.552529 5 Br px 435 1.552529 7 Br px - 208 1.449511 4 Br py 508 1.449511 8 Br py - - Vector 523 Occ=0.000000D+00 E= 1.365575D+01 Symmetry=eu - MO Center= -5.6D-15, -2.8D-17, 1.9D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 1.874382 5 Br pz 434 1.874382 7 Br pz - 287 -1.734163 5 Br pz 437 -1.734163 7 Br pz - 209 -1.499848 4 Br pz 509 -1.499848 8 Br pz - 212 1.387647 4 Br pz 512 1.387647 8 Br pz - 132 -1.350068 3 Br px 357 -1.350068 6 Br px - - Vector 524 Occ=0.000000D+00 E= 1.366504D+01 Symmetry=a1u - MO Center= -2.8D-14, -1.7D-15, -6.1D-16, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.939963 4 Br py 282 1.939963 5 Br px - 432 1.939963 7 Br px 508 1.939963 8 Br py - 211 -1.798591 4 Br py 285 -1.798591 5 Br px - 435 -1.798591 7 Br px 511 -1.798591 8 Br py - 132 -1.420151 3 Br px 133 -1.420151 3 Br py - - Vector 525 Occ=0.000000D+00 E= 1.368237D+01 Symmetry=eu - MO Center= -3.7D-13, -4.0D-13, -1.1D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 282 1.991826 5 Br px 432 1.991826 7 Br px - 285 -1.861939 5 Br px 435 -1.861939 7 Br px - 134 1.658913 3 Br pz 359 1.658913 6 Br pz - 137 -1.547797 3 Br pz 362 -1.547797 6 Br pz - 208 -1.538917 4 Br py 508 -1.538917 8 Br py - - Vector 526 Occ=0.000000D+00 E= 1.368237D+01 Symmetry=eu - MO Center= -1.6D-14, 1.4D-15, 1.0D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 133 1.622498 3 Br py 358 1.622498 6 Br py - 284 1.596129 5 Br pz 434 1.596129 7 Br pz - 136 -1.516747 3 Br py 208 1.517283 4 Br py - 361 -1.516747 6 Br py 508 1.517283 8 Br py - 287 -1.489218 5 Br pz 437 -1.489218 7 Br pz - - Vector 527 Occ=0.000000D+00 E= 1.374259D+01 Symmetry=a2u - MO Center= 1.3D-11, 2.5D-12, -1.8D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 3.502686 1 C s 64 -3.502686 2 C s - 134 1.799710 3 Br pz 209 1.799710 4 Br pz - 284 1.799710 5 Br pz 359 1.799710 6 Br pz - 434 1.799710 7 Br pz 509 1.799710 8 Br pz - 137 -1.689772 3 Br pz 212 -1.689772 4 Br pz - - Vector 528 Occ=0.000000D+00 E= 1.374464D+01 Symmetry=a2g - MO Center= 1.1D-13, 2.2D-13, 1.5D-14, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 208 1.960017 4 Br py 282 1.960017 5 Br px - 432 -1.960017 7 Br px 508 -1.960017 8 Br py - 211 -1.844539 4 Br py 285 -1.844539 5 Br px - 435 1.844539 7 Br px 511 1.844539 8 Br py - 132 -1.434832 3 Br px 133 -1.434832 3 Br py - - Vector 529 Occ=0.000000D+00 E= 1.374620D+01 Symmetry=eg - MO Center= -4.4D-13, 1.5D-12, -6.9D-13, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 1.991922 3 Br pz 359 -1.991922 6 Br pz - 284 -1.882854 5 Br pz 434 1.882854 7 Br pz - 137 -1.870443 3 Br pz 362 1.870443 6 Br pz - 287 1.768027 5 Br pz 437 -1.768027 7 Br pz - 208 -1.388612 4 Br py 508 1.388612 8 Br py - - Vector 530 Occ=0.000000D+00 E= 1.374620D+01 Symmetry=eg - MO Center= -1.3D-11, -3.9D-12, 1.8D-12, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 209 2.237103 4 Br pz 509 -2.237103 8 Br pz - 212 -2.100672 4 Br pz 512 2.100672 8 Br pz - 282 -1.327097 5 Br px 432 1.327097 7 Br px - 132 -1.253354 3 Br px 285 1.249046 5 Br px - 357 1.253354 6 Br px 435 -1.249046 7 Br px - - Vector 531 Occ=0.000000D+00 E= 1.413356D+01 Symmetry=a2u - MO Center= 1.6D-12, -1.9D-12, -1.0D-10, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.960418 1 C s 64 1.960418 2 C s - 6 1.915996 1 C s 63 -1.915996 2 C s - 210 -1.877158 4 Br px 286 1.877158 5 Br py - 436 1.877158 7 Br py 510 -1.877158 8 Br px - 207 1.837054 4 Br px 283 -1.837054 5 Br py - - Vector 532 Occ=0.000000D+00 E= 1.413524D+01 Symmetry=a1g - MO Center= -4.9D-15, 6.6D-15, 1.0D-10, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.617833 1 C s 64 2.617833 2 C s - 6 -2.329966 1 C s 63 -2.329966 2 C s - 210 1.978645 4 Br px 286 -1.978645 5 Br py - 436 1.978645 7 Br py 510 -1.978645 8 Br px - 207 -1.912816 4 Br px 283 1.912816 5 Br py - - Vector 533 Occ=0.000000D+00 E= 1.420280D+01 Symmetry=eu - MO Center= 3.3D-16, -8.9D-15, -1.9D-14, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 275 2.778994 5 Br s 425 -2.778994 7 Br s - 286 2.644157 5 Br py 436 2.644157 7 Br py - 283 -2.535696 5 Br py 433 -2.535696 7 Br py - 200 -2.223709 4 Br s 500 2.223709 8 Br s - 210 2.090708 4 Br px 510 2.090708 8 Br px - - Vector 534 Occ=0.000000D+00 E= 1.420280D+01 Symmetry=eu - MO Center= 5.5D-12, -1.0D-11, -1.8D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.888312 3 Br s 350 -2.888312 6 Br s - 135 2.060742 3 Br px 360 2.060742 6 Br px - 136 -1.994744 3 Br py 361 -1.994744 6 Br py - 132 -1.977894 3 Br px 357 -1.977894 6 Br px - 200 -1.925046 4 Br s 500 1.925046 8 Br s - - Vector 535 Occ=0.000000D+00 E= 1.423329D+01 Symmetry=eg - MO Center= 1.5D-12, 1.2D-12, 7.6D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 210 -2.562112 4 Br px 510 2.562112 8 Br px - 200 2.531805 4 Br s 500 2.531805 8 Br s - 207 2.455093 4 Br px 507 -2.455093 8 Br px - 286 -2.369447 5 Br py 436 2.369447 7 Br py - 275 -2.336323 5 Br s 425 -2.336323 7 Br s - - Vector 536 Occ=0.000000D+00 E= 1.423329D+01 Symmetry=eg - MO Center= -8.8D-12, 1.1D-11, 1.8D-11, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 125 2.810615 3 Br s 350 2.810615 6 Br s - 135 2.076553 3 Br px 360 -2.076553 6 Br px - 136 -2.063861 3 Br py 361 2.063861 6 Br py - 132 -1.989819 3 Br px 357 1.989819 6 Br px - 133 1.977665 3 Br py 358 -1.977665 6 Br py - - Vector 537 Occ=0.000000D+00 E= 2.806162D+01 Symmetry=a1g - MO Center= 4.9D-14, 1.2D-14, -4.6D-12, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.554196 1 C s 63 4.554196 2 C s - 5 -3.997875 1 C s 62 -3.997875 2 C s - 4 3.757084 1 C s 61 3.757084 2 C s - 3 -3.641630 1 C s 60 -3.641630 2 C s - 2 1.471558 1 C s 59 1.471558 2 C s - - Vector 538 Occ=0.000000D+00 E= 2.816000D+01 Symmetry=a2u - MO Center= 4.3D-16, -2.9D-15, 4.6D-12, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 7.126771 1 C s 63 -7.126771 2 C s - 5 -4.412577 1 C s 62 4.412577 2 C s - 4 3.792121 1 C s 61 -3.792121 2 C s - 3 -3.700495 1 C s 60 3.700495 2 C s - 7 3.663373 1 C s 64 -3.663373 2 C s - - Vector 539 Occ=0.000000D+00 E= 2.922862D+01 Symmetry=a1g - MO Center= 7.1D-12, 4.1D-12, -1.4D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.011643 3 Br s 196 -5.011643 4 Br s - 271 -5.011643 5 Br s 346 -5.011643 6 Br s - 421 -5.011643 7 Br s 496 -5.011643 8 Br s - 120 4.943750 3 Br s 195 4.943750 4 Br s - 270 4.943750 5 Br s 345 4.943750 6 Br s - - Vector 540 Occ=0.000000D+00 E= 2.934025D+01 Symmetry=a2u - MO Center= 5.5D-11, 1.7D-11, 1.3D-12, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -5.150285 3 Br s 196 -5.150285 4 Br s - 271 -5.150285 5 Br s 346 5.150285 6 Br s - 421 5.150285 7 Br s 496 5.150285 8 Br s - 120 5.051281 3 Br s 195 5.051281 4 Br s - 270 5.051281 5 Br s 345 -5.051281 6 Br s - - Vector 541 Occ=0.000000D+00 E= 2.939810D+01 Symmetry=eg - MO Center= -3.7D-11, 1.8D-11, 4.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -6.950128 3 Br s 346 -6.950128 6 Br s - 120 6.801389 3 Br s 345 6.801389 6 Br s - 196 5.481304 4 Br s 496 5.481304 8 Br s - 195 -5.363999 4 Br s 495 -5.363999 8 Br s - 122 4.295623 3 Br s 347 4.295623 6 Br s - - Vector 542 Occ=0.000000D+00 E= 2.939810D+01 Symmetry=eg - MO Center= -1.8D-11, -3.6D-11, -2.1D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -7.177291 5 Br s 421 -7.177291 7 Br s - 270 7.023690 5 Br s 420 7.023690 7 Br s - 196 4.860684 4 Br s 496 4.860684 8 Br s - 195 -4.756661 4 Br s 495 -4.756661 8 Br s - 272 4.436024 5 Br s 422 4.436024 7 Br s - - Vector 543 Occ=0.000000D+00 E= 2.951456D+01 Symmetry=eu - MO Center= -3.2D-12, 2.0D-12, 7.0D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 121 -7.273668 3 Br s 346 7.273668 6 Br s - 120 7.075638 3 Br s 345 -7.075638 6 Br s - 196 4.847118 4 Br s 496 -4.847118 8 Br s - 195 -4.715152 4 Br s 495 4.715152 8 Br s - 122 4.559277 3 Br s 347 -4.559277 6 Br s - - Vector 544 Occ=0.000000D+00 E= 2.951456D+01 Symmetry=eu - MO Center= -4.1D-12, -6.1D-12, 1.5D-13, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 271 -6.997939 5 Br s 421 6.997939 7 Br s - 270 6.807415 5 Br s 420 -6.807415 7 Br s - 196 5.600424 4 Br s 496 -5.600424 8 Br s - 195 -5.447949 4 Br s 495 5.447949 8 Br s - 272 4.386444 5 Br s 422 -4.386444 7 Br s - - Vector 545 Occ=0.000000D+00 E= 9.486621D+01 Symmetry=a1g - MO Center= -6.9D-15, -4.4D-15, 2.3D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.836203 3 Br s 194 5.836203 4 Br s - 269 5.836203 5 Br s 344 5.836203 6 Br s - 419 5.836203 7 Br s 494 5.836203 8 Br s - 120 -5.424458 3 Br s 195 -5.424458 4 Br s - 270 -5.424458 5 Br s 345 -5.424458 6 Br s - - Vector 546 Occ=0.000000D+00 E= 9.501214D+01 Symmetry=a2u - MO Center= 1.9D-12, 1.1D-12, -1.0D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 5.854979 3 Br s 194 5.854979 4 Br s - 269 5.854979 5 Br s 344 -5.854979 6 Br s - 419 -5.854979 7 Br s 494 -5.854979 8 Br s - 120 -5.462284 3 Br s 195 -5.462284 4 Br s - 270 -5.462284 5 Br s 345 5.462284 6 Br s - - Vector 547 Occ=0.000000D+00 E= 9.506571D+01 Symmetry=eg - MO Center= -7.7D-13, -1.3D-13, -8.6D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 7.495768 3 Br s 344 7.495768 6 Br s - 120 -7.001769 3 Br s 345 -7.001769 6 Br s - 194 -6.812803 4 Br s 494 -6.812803 8 Br s - 195 6.363814 4 Br s 495 6.363814 8 Br s - 121 4.579561 3 Br s 346 4.579561 6 Br s - - Vector 548 Occ=0.000000D+00 E= 9.506571D+01 Symmetry=eg - MO Center= -5.3D-13, -1.5D-12, -3.4D-15, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 8.261058 5 Br s 419 8.261058 7 Br s - 270 -7.716623 5 Br s 420 -7.716623 7 Br s - 271 5.047116 5 Br s 421 5.047116 7 Br s - 194 -4.721994 4 Br s 268 -4.725692 5 Br s - 418 -4.725692 7 Br s 494 -4.721994 8 Br s - - Vector 549 Occ=0.000000D+00 E= 9.517209D+01 Symmetry=eu - MO Center= -1.1D-13, 7.1D-13, 1.1D-12, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 8.158658 3 Br s 344 -8.158658 6 Br s - 120 -7.641265 3 Br s 345 7.641265 6 Br s - 194 -5.438232 4 Br s 494 5.438232 8 Br s - 195 5.093359 4 Br s 495 -5.093359 8 Br s - 121 5.028372 3 Br s 346 -5.028372 6 Br s - - Vector 550 Occ=0.000000D+00 E= 9.517209D+01 Symmetry=eu - MO Center= -4.1D-13, -3.0D-14, -1.9D-13, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 7.850168 5 Br s 419 -7.850168 7 Br s - 270 -7.352339 5 Br s 420 7.352339 7 Br s - 194 -6.281042 4 Br s 494 6.281042 8 Br s - 195 5.882721 4 Br s 495 -5.882721 8 Br s - 271 4.838242 5 Br s 421 -4.838242 7 Br s - - Vector 551 Occ=0.000000D+00 E= 1.472317D+02 Symmetry=a1g - MO Center= -5.9D-16, 1.5D-15, 1.5D-12, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.168307 1 C s 59 6.168307 2 C s - 1 -5.446310 1 C s 58 -5.446310 2 C s - 6 2.055225 1 C s 63 2.055225 2 C s - 5 -1.758236 1 C s 62 -1.758236 2 C s - 3 -1.737265 1 C s 60 -1.737265 2 C s - - Vector 552 Occ=0.000000D+00 E= 1.472693D+02 Symmetry=a2u - MO Center= 4.3D-16, -9.7D-16, -1.5D-12, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.169436 1 C s 59 -6.169436 2 C s - 1 -5.446790 1 C s 58 5.446790 2 C s - 6 3.145520 1 C s 63 -3.145520 2 C s - 5 -1.914003 1 C s 62 1.914003 2 C s - 3 -1.735526 1 C s 60 1.735526 2 C s - - Vector 553 Occ=0.000000D+00 E= 3.217820D+02 Symmetry=a1g - MO Center= 6.3D-13, -7.0D-14, -8.4D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.472286 3 Br s 194 -4.472286 4 Br s - 269 -4.472286 5 Br s 344 -4.472286 6 Br s - 419 -4.472286 7 Br s 494 -4.472286 8 Br s - 118 4.314821 3 Br s 193 4.314821 4 Br s - 268 4.314821 5 Br s 343 4.314821 6 Br s - - Vector 554 Occ=0.000000D+00 E= 3.219215D+02 Symmetry=a2u - MO Center= -6.7D-16, 3.7D-15, 8.2D-13, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -4.486839 3 Br s 194 -4.486839 4 Br s - 269 -4.486839 5 Br s 344 4.486839 6 Br s - 419 4.486839 7 Br s 494 4.486839 8 Br s - 118 4.321386 3 Br s 193 4.321386 4 Br s - 268 4.321386 5 Br s 343 -4.321386 6 Br s - - Vector 555 Occ=0.000000D+00 E= 3.219700D+02 Symmetry=eg - MO Center= 3.5D-14, -1.1D-14, 6.7D-16, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -5.550300 3 Br s 344 -5.550300 6 Br s - 194 5.450886 4 Br s 494 5.450886 8 Br s - 118 5.342536 3 Br s 343 5.342536 6 Br s - 193 -5.246843 4 Br s 493 -5.246843 8 Br s - 120 3.930901 3 Br s 345 3.930901 6 Br s - - Vector 556 Occ=0.000000D+00 E= 3.219700D+02 Symmetry=eg - MO Center= 8.2D-12, 1.3D-10, -2.0D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.351538 5 Br s 419 -6.351538 7 Br s - 268 6.113780 5 Br s 418 6.113780 7 Br s - 270 4.498364 5 Br s 420 4.498364 7 Br s - 267 -3.909953 5 Br s 417 -3.909953 7 Br s - 194 3.261864 4 Br s 494 3.261864 8 Br s - - Vector 557 Occ=0.000000D+00 E= 3.220701D+02 Symmetry=eu - MO Center= -2.0D-11, -1.4D-12, 9.6D-12, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 -6.252563 3 Br s 344 6.252563 6 Br s - 118 6.011118 3 Br s 343 -6.011118 6 Br s - 120 4.440208 3 Br s 345 -4.440208 6 Br s - 194 4.167132 4 Br s 494 -4.167132 8 Br s - 193 -4.006217 4 Br s 493 4.006217 8 Br s - - Vector 558 Occ=0.000000D+00 E= 3.220701D+02 Symmetry=eu - MO Center= 1.1D-11, -1.3D-10, 1.9D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 269 -6.015813 5 Br s 419 6.015813 7 Br s - 268 5.783511 5 Br s 418 -5.783511 7 Br s - 194 4.813943 4 Br s 494 -4.813943 8 Br s - 193 -4.628051 4 Br s 493 4.628051 8 Br s - 270 4.272082 5 Br s 420 -4.272082 7 Br s - - Vector 559 Occ=0.000000D+00 E= 1.819223D+03 Symmetry=a1g - MO Center= 3.3D-11, 7.3D-11, -2.1D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.775792 3 Br s 191 3.775792 4 Br s - 266 3.775792 5 Br s 341 3.775792 6 Br s - 416 3.775792 7 Br s 491 3.775792 8 Br s - 117 -2.899798 3 Br s 192 -2.899798 4 Br s - 267 -2.899798 5 Br s 342 -2.899798 6 Br s - - Vector 560 Occ=0.000000D+00 E= 1.819482D+03 Symmetry=a2u - MO Center= 5.6D-13, 1.8D-13, 2.1D-10, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 3.776434 3 Br s 191 3.776434 4 Br s - 266 3.776434 5 Br s 341 -3.776434 6 Br s - 416 -3.776434 7 Br s 491 -3.776434 8 Br s - 117 -2.901362 3 Br s 192 -2.901362 4 Br s - 267 -2.901362 5 Br s 342 2.901362 6 Br s - - Vector 561 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= -1.6D-14, 5.5D-14, -2.4D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 116 5.042796 3 Br s 341 5.042796 6 Br s - 266 -4.045308 5 Br s 416 -4.045308 7 Br s - 117 -3.874764 3 Br s 342 -3.874764 6 Br s - 118 3.668588 3 Br s 343 3.668588 6 Br s - 119 -3.346189 3 Br s 344 -3.346189 6 Br s - - Vector 562 Occ=0.000000D+00 E= 1.819570D+03 Symmetry=eg - MO Center= -5.3D-13, -2.6D-13, -2.6D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.247019 4 Br s 491 5.247019 8 Br s - 192 -4.031685 4 Br s 492 -4.031685 8 Br s - 193 3.817159 4 Br s 493 3.817159 8 Br s - 194 -3.481704 4 Br s 266 -3.487359 5 Br s - 416 -3.487359 7 Br s 494 -3.481704 8 Br s - - Vector 563 Occ=0.000000D+00 E= 1.819755D+03 Symmetry=eu - MO Center= -4.9D-12, -7.4D-11, -6.3D-15, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 266 5.239519 5 Br s 416 -5.239519 7 Br s - 267 -4.026975 5 Br s 417 4.026975 7 Br s - 268 3.815383 5 Br s 418 -3.815383 7 Br s - 116 -3.519971 3 Br s 341 3.519971 6 Br s - 269 -3.484388 5 Br s 419 3.484388 7 Br s - - Vector 564 Occ=0.000000D+00 E= 1.819755D+03 Symmetry=eu - MO Center= -2.8D-11, 1.9D-12, 1.7D-14, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 191 5.057294 4 Br s 491 -5.057294 8 Br s - 116 -4.017819 3 Br s 341 4.017819 6 Br s - 192 -3.886921 4 Br s 492 3.886921 8 Br s - 193 3.682688 4 Br s 493 -3.682688 8 Br s - 194 -3.363204 4 Br s 494 3.363204 8 Br s - + + Vector 1 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= 8.3D-17, -3.5D-16, 1.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.575124 3 Br s 207 -0.575124 6 Br s + 111 -0.312658 4 Br s 303 0.312658 8 Br s + 159 -0.262465 5 Br s 255 0.262465 7 Br s + + Vector 2 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eu + MO Center= -2.2D-16, -9.7D-17, -3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 -0.512561 5 Br s 255 0.512561 7 Br s + 111 0.483582 4 Br s 303 -0.483582 8 Br s + 63 0.028979 3 Br s 207 -0.028979 6 Br s + + Vector 3 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a1g + MO Center= 2.2D-16, 4.2D-17, -3.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 0.407190 6 Br s + 255 0.407190 7 Br s 303 0.407190 8 Br s + + Vector 4 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=a2u + MO Center= 5.6D-17, 2.1D-16, 1.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.407190 3 Br s 111 0.407190 4 Br s + 159 0.407190 5 Br s 207 -0.407190 6 Br s + 255 -0.407190 7 Br s 303 -0.407190 8 Br s + + Vector 5 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= 4.2D-16, -5.8D-16, 2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.569759 3 Br s 207 0.569759 6 Br s + 111 -0.357247 4 Br s 303 -0.357247 8 Br s + 159 -0.212512 5 Br s 255 -0.212512 7 Br s + + Vector 6 Occ=2.000000D+00 E=-4.837883D+02 Symmetry=eg + MO Center= -2.2D-16, 0.0D+00, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 159 0.535207 5 Br s 255 0.535207 7 Br s + 111 -0.451644 4 Br s 303 -0.451644 8 Br s + 63 -0.083563 3 Br s 207 -0.083563 6 Br s + + Vector 7 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eu + MO Center= 3.9D-16, -3.5D-16, 8.3D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.599695 3 Br s 208 -0.599695 6 Br s + 112 -0.326016 4 Br s 304 0.326016 8 Br s + 160 -0.273679 5 Br s 256 0.273679 7 Br s + 63 -0.188064 3 Br s 207 0.188064 6 Br s + 111 0.102238 4 Br s 303 -0.102238 8 Br s + + Vector 8 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eu + MO Center= -1.1D-16, -1.7D-16, 2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 -0.534460 5 Br s 256 0.534460 7 Br s + 112 0.504243 4 Br s 304 -0.504243 8 Br s + 159 0.167606 5 Br s 255 -0.167606 7 Br s + 111 -0.158130 4 Br s 303 0.158130 8 Br s + 64 0.030217 3 Br s 208 -0.030217 6 Br s + + Vector 9 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=a1g + MO Center= -3.3D-16, 1.7D-16, -8.3D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424586 3 Br s 112 0.424586 4 Br s + 160 0.424586 5 Br s 208 0.424586 6 Br s + 256 0.424586 7 Br s 304 0.424586 8 Br s + 63 -0.133150 3 Br s 111 -0.133150 4 Br s + 159 -0.133150 5 Br s 207 -0.133150 6 Br s + + Vector 10 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=a2u + MO Center= 0.0D+00, 1.4D-17, 8.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.424579 3 Br s 112 0.424579 4 Br s + 160 0.424579 5 Br s 208 -0.424579 6 Br s + 256 -0.424579 7 Br s 304 -0.424579 8 Br s + 63 -0.133151 3 Br s 111 -0.133151 4 Br s + 159 -0.133151 5 Br s 207 0.133151 6 Br s + + Vector 11 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eg + MO Center= 2.2D-16, 1.4D-16, -1.7D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.581583 4 Br s 304 0.581583 8 Br s + 160 -0.420093 5 Br s 256 -0.420093 7 Br s + 111 -0.182391 4 Br s 303 -0.182391 8 Br s + 64 -0.161490 3 Br s 208 -0.161490 6 Br s + 159 0.131746 5 Br s 255 0.131746 7 Br s + + Vector 12 Occ=2.000000D+00 E=-6.280934D+01 Symmetry=eg + MO Center= -4.3D-16, 6.7D-16, 3.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.578318 3 Br s 208 0.578318 6 Br s + 160 -0.429013 5 Br s 256 -0.429013 7 Br s + 63 -0.181367 3 Br s 207 -0.181367 6 Br s + 112 -0.149305 4 Br s 304 -0.149305 8 Br s + 159 0.134543 5 Br s 255 0.134543 7 Br s + + Vector 13 Occ=2.000000D+00 E=-5.658269D+01 Symmetry=a1g + MO Center= 1.1D-16, -2.8D-17, -3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.364958 4 Br px 166 -0.364958 5 Br py + 262 0.364958 7 Br py 309 -0.364958 8 Br px + 69 -0.267168 3 Br px 70 0.267168 3 Br py + 213 0.267168 6 Br px 214 -0.267168 6 Br py + 71 0.147381 3 Br pz 119 0.147381 4 Br pz + + Vector 14 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eu + MO Center= -5.6D-17, -4.4D-16, 3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.459738 5 Br py 262 0.459738 7 Br py + 117 0.433776 4 Br px 309 0.433776 8 Br px + 167 -0.184964 5 Br pz 263 -0.184964 7 Br pz + 119 0.174506 4 Br pz 311 0.174506 8 Br pz + 165 0.122704 5 Br px 261 0.122704 7 Br px + + Vector 15 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eu + MO Center= -2.2D-16, -1.9D-16, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.377495 3 Br px 70 -0.377568 3 Br py + 213 0.377495 6 Br px 214 -0.377568 6 Br py + 117 0.280141 4 Br px 309 0.280141 8 Br px + 166 -0.235119 5 Br py 262 -0.235119 7 Br py + 71 -0.207540 3 Br pz 215 -0.207540 6 Br pz + + Vector 16 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=a2u + MO Center= 2.2D-08, 2.9D-09, 5.2D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.365494 4 Br px 166 -0.365494 5 Br py + 262 -0.365494 7 Br py 309 0.365494 8 Br px + 69 -0.267560 3 Br px 70 0.267560 3 Br py + 213 -0.267560 6 Br px 214 0.267560 6 Br py + 71 0.145975 3 Br pz 119 0.145975 4 Br pz + + Vector 17 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eg + MO Center= -1.7D-09, 4.6D-09, -3.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.422793 5 Br py 262 -0.422793 7 Br py + 69 -0.343371 3 Br px 70 0.342925 3 Br py + 213 0.343371 6 Br px 214 -0.342925 6 Br py + 71 0.187368 3 Br pz 215 -0.187368 6 Br pz + 167 -0.169043 5 Br pz 263 0.169043 7 Br pz + + Vector 18 Occ=2.000000D+00 E=-5.658268D+01 Symmetry=eg + MO Center= -2.0D-08, -7.4D-09, -4.4D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.514813 4 Br px 309 -0.514813 8 Br px + 166 0.297260 5 Br py 262 -0.297260 7 Br py + 119 0.205774 4 Br pz 311 -0.205774 8 Br pz + 70 -0.159845 3 Br py 214 0.159845 6 Br py + 69 0.158883 3 Br px 213 -0.158883 6 Br px + + Vector 19 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=a1g + MO Center= -1.7D-16, 3.1D-16, -5.3D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.377850 3 Br pz 119 0.377850 4 Br pz + 167 0.377850 5 Br pz 215 -0.377850 6 Br pz + 263 -0.377850 7 Br pz 311 -0.377850 8 Br pz + 117 -0.142383 4 Br px 166 0.142383 5 Br py + 262 -0.142383 7 Br py 309 0.142383 8 Br px + + Vector 20 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eu + MO Center= -6.9D-09, 2.3D-09, -9.7D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 -0.473878 5 Br pz 263 -0.473878 7 Br pz + 119 0.447086 4 Br pz 311 0.447086 8 Br pz + 166 -0.171914 5 Br py 262 -0.171914 7 Br py + 117 -0.160679 4 Br px 309 -0.160679 8 Br px + 118 -0.072190 4 Br py 310 -0.072190 8 Br py + + Vector 21 Occ=2.000000D+00 E=-5.657865D+01 Symmetry=eu + MO Center= -3.3D-09, -4.9D-10, 2.7D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.531719 3 Br pz 215 0.531719 6 Br pz + 119 -0.289062 4 Br pz 311 -0.289062 8 Br pz + 167 -0.242657 5 Br pz 263 -0.242657 7 Br pz + 69 0.148078 3 Br px 213 0.148078 6 Br px + 70 -0.144389 3 Br py 214 -0.144389 6 Br py + + Vector 22 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eg + MO Center= 2.5D-08, 4.3D-09, 1.1D-08, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.535039 4 Br pz 311 -0.535039 8 Br pz + 167 -0.273889 5 Br pz 263 0.273889 7 Br pz + 71 -0.261151 3 Br pz 215 0.261151 6 Br pz + 117 -0.199544 4 Br px 309 0.199544 8 Br px + 166 -0.102917 5 Br py 262 0.102917 7 Br py + + Vector 23 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=eg + MO Center= 2.8D-09, -8.8D-10, -4.0D-09, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.467035 3 Br pz 215 -0.467035 6 Br pz + 167 -0.459680 5 Br pz 263 0.459680 7 Br pz + 166 -0.170965 5 Br py 262 0.170965 7 Br py + 69 0.128706 3 Br px 213 -0.128706 6 Br px + 70 -0.126297 3 Br py 214 0.126297 6 Br py + + Vector 24 Occ=2.000000D+00 E=-5.657864D+01 Symmetry=a2u + MO Center= -1.8D-08, -5.1D-09, 2.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.378413 3 Br pz 119 0.378413 4 Br pz + 167 0.378413 5 Br pz 215 0.378413 6 Br pz + 263 0.378413 7 Br pz 311 0.378413 8 Br pz + 117 -0.141006 4 Br px 166 0.141006 5 Br py + 262 0.141006 7 Br py 309 -0.141006 8 Br px + + Vector 25 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -7.6D-12, 1.4D-12, 6.3D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.544171 5 Br px 261 -0.544171 7 Br px + 69 0.266506 3 Br px 213 -0.266506 6 Br px + 70 0.264402 3 Br py 214 -0.264402 6 Br py + 118 -0.180977 4 Br py 310 0.180977 8 Br py + 166 -0.145426 5 Br py 262 0.145426 7 Br py + + Vector 26 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eg + MO Center= -1.1D-11, -9.7D-12, -2.7D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.523645 4 Br py 310 -0.523645 8 Br py + 70 0.307557 3 Br py 214 -0.307557 6 Br py + 69 0.305736 3 Br px 213 -0.305736 6 Br px + 117 -0.139643 4 Br px 309 0.139643 8 Br px + 165 -0.104092 5 Br px 261 0.104092 7 Br px + + Vector 27 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eu + MO Center= 2.5D-10, -8.5D-11, 4.1D-10, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.404053 3 Br px 70 0.402785 3 Br py + 213 0.404053 6 Br px 214 0.402785 6 Br py + 118 0.295714 4 Br py 310 0.295714 8 Br py + 165 0.247387 5 Br px 261 0.247387 7 Br px + 117 -0.094730 4 Br px 309 -0.094730 8 Br px + + Vector 28 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=eu + MO Center= 3.3D-12, 9.8D-12, 1.0D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 -0.493236 5 Br px 261 -0.493236 7 Br px + 118 0.465870 4 Br py 310 0.465870 8 Br py + 166 0.123753 5 Br py 262 0.123753 7 Br py + 117 -0.114812 4 Br px 309 -0.114812 8 Br px + 71 0.048634 3 Br pz 215 0.048634 6 Br pz + + Vector 29 Occ=2.000000D+00 E=-5.657859D+01 Symmetry=a2g + MO Center= 1.9D-11, 1.9D-11, 3.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391773 4 Br py 165 0.391773 5 Br px + 261 -0.391773 7 Br px 310 -0.391773 8 Br py + 69 -0.286798 3 Br px 70 -0.286798 3 Br py + 213 0.286798 6 Br px 214 0.286798 6 Br py + 117 -0.104975 4 Br px 166 -0.104975 5 Br py + + Vector 30 Occ=2.000000D+00 E=-5.657858D+01 Symmetry=a1u + MO Center= 7.6D-14, -2.7D-13, 1.1D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 0.391774 4 Br py 165 0.391774 5 Br px + 261 0.391774 7 Br px 310 0.391774 8 Br py + 69 -0.286799 3 Br px 70 -0.286799 3 Br py + 213 -0.286799 6 Br px 214 -0.286799 6 Br py + 117 -0.104976 4 Br px 166 -0.104976 5 Br py + + Vector 31 Occ=2.000000D+00 E=-1.049145D+01 Symmetry=a1g + MO Center= -1.5D-20, 1.5D-20, 7.7D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430408 1 C s 33 0.430408 2 C s + 1 0.331289 1 C s 32 0.331289 2 C s + 3 0.025020 1 C s 34 0.025020 2 C s + + Vector 32 Occ=2.000000D+00 E=-1.049124D+01 Symmetry=a2u + MO Center= -8.5D-22, -1.5D-20, -3.0D-16, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.430356 1 C s 33 -0.430356 2 C s + 1 0.331329 1 C s 32 -0.331329 2 C s + 5 0.031189 1 C s 36 -0.031189 2 C s + 4 -0.026297 1 C s 35 0.026297 2 C s + 3 0.025445 1 C s 34 -0.025445 2 C s + + Vector 33 Occ=2.000000D+00 E=-8.835677D+00 Symmetry=eu + MO Center= -2.2D-16, 5.6D-17, 1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 -0.303915 5 Br s 257 0.303915 7 Br s + 113 0.286732 4 Br s 305 -0.286732 8 Br s + 162 -0.259852 5 Br s 258 0.259852 7 Br s + 160 0.258246 5 Br s 256 -0.258246 7 Br s + 114 0.245161 4 Br s 306 -0.245161 8 Br s + + Vector 34 Occ=2.000000D+00 E=-8.835677D+00 Symmetry=eu + MO Center= 1.8D-09, -8.9D-10, -1.5D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.341010 3 Br s 209 -0.341010 6 Br s + 66 0.291569 3 Br s 210 -0.291569 6 Br s + 64 -0.289767 3 Br s 208 0.289767 6 Br s + 113 -0.185386 4 Br s 305 0.185386 8 Br s + 114 -0.158508 4 Br s 306 0.158508 8 Br s + + Vector 35 Occ=2.000000D+00 E=-8.835673D+00 Symmetry=a1g + MO Center= -6.4D-10, 5.8D-10, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241431 3 Br s 113 0.241431 4 Br s + 161 0.241431 5 Br s 209 0.241431 6 Br s + 257 0.241431 7 Br s 305 0.241431 8 Br s + 66 0.206438 3 Br s 114 0.206438 4 Br s + 162 0.206438 5 Br s 210 0.206438 6 Br s + + Vector 36 Occ=2.000000D+00 E=-8.835671D+00 Symmetry=eg + MO Center= -2.7D-10, -3.5D-10, -1.6D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 0.321099 4 Br s 305 0.321099 8 Br s + 114 0.274985 4 Br s 306 0.274985 8 Br s + 112 -0.272987 4 Br s 304 -0.272987 8 Br s + 161 -0.260762 5 Br s 257 -0.260762 7 Br s + 162 -0.223314 5 Br s 258 -0.223314 7 Br s + + Vector 37 Occ=2.000000D+00 E=-8.835671D+00 Symmetry=eg + MO Center= -4.0D-09, 5.2D-09, 1.7D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.335938 3 Br s 209 0.335938 6 Br s + 66 0.287693 3 Br s 210 0.287693 6 Br s + 64 -0.285602 3 Br s 208 -0.285602 6 Br s + 161 -0.220222 5 Br s 257 -0.220222 7 Br s + 162 -0.188595 5 Br s 258 -0.188595 7 Br s + + Vector 38 Occ=2.000000D+00 E=-8.835671D+00 Symmetry=a2u + MO Center= 3.2D-09, -4.6D-09, -1.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.241366 3 Br s 113 0.241366 4 Br s + 161 0.241366 5 Br s 209 -0.241366 6 Br s + 257 -0.241366 7 Br s 305 -0.241366 8 Br s + 66 0.206631 3 Br s 114 0.206631 4 Br s + 162 0.206631 5 Br s 210 -0.206631 6 Br s + + Vector 39 Occ=2.000000D+00 E=-6.646566D+00 Symmetry=eu + MO Center= -9.9D-09, -2.4D-08, 1.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.489915 5 Br py 265 0.489915 7 Br py + 120 0.462216 4 Br px 312 0.462216 8 Br px + 170 -0.195991 5 Br pz 266 -0.195991 7 Br pz + 166 -0.192394 5 Br py 262 -0.192394 7 Br py + 122 0.184910 4 Br pz 314 0.184910 8 Br pz + + Vector 40 Occ=2.000000D+00 E=-6.646566D+00 Symmetry=eu + MO Center= 2.8D-17, 6.0D-16, 1.0D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.402418 3 Br px 73 -0.402418 3 Br py + 216 0.402418 6 Br px 217 -0.402418 6 Br py + 120 0.298845 4 Br px 312 0.298845 8 Br px + 169 -0.250870 5 Br py 265 -0.250870 7 Br py + 74 -0.219913 3 Br pz 218 -0.219913 6 Br pz + + Vector 41 Occ=2.000000D+00 E=-6.646565D+00 Symmetry=eg + MO Center= 5.9D-09, 1.5D-08, -1.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.461399 5 Br py 265 -0.461399 7 Br py + 72 -0.359162 3 Br px 73 0.359164 3 Br py + 216 0.359162 6 Br px 217 -0.359164 6 Br py + 74 0.196270 3 Br pz 218 -0.196270 6 Br pz + 170 -0.184578 5 Br pz 266 0.184578 7 Br pz + + Vector 42 Occ=2.000000D+00 E=-6.646565D+00 Symmetry=eg + MO Center= -2.6D-09, 9.8D-10, -3.8D-09, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.549652 4 Br px 312 -0.549652 8 Br px + 169 0.300137 5 Br py 265 -0.300137 7 Br py + 122 0.219883 4 Br pz 314 -0.219883 8 Br pz + 117 -0.215852 4 Br px 309 0.215852 8 Br px + 72 0.182659 3 Br px 73 -0.182656 3 Br py + + Vector 43 Occ=2.000000D+00 E=-6.646564D+00 Symmetry=a1g + MO Center= 6.6D-09, 7.3D-09, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389184 4 Br px 169 -0.389184 5 Br py + 265 0.389184 7 Br py 312 -0.389184 8 Br px + 72 -0.284903 3 Br px 73 0.284903 3 Br py + 216 0.284903 6 Br px 217 -0.284903 6 Br py + 74 0.155708 3 Br pz 122 0.155708 4 Br pz + + Vector 44 Occ=2.000000D+00 E=-6.646564D+00 Symmetry=a2u + MO Center= 1.7D-16, -5.6D-16, 1.3D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 0.389208 4 Br px 169 -0.389208 5 Br py + 265 -0.389208 7 Br py 312 0.389208 8 Br px + 72 -0.284920 3 Br px 73 0.284920 3 Br py + 216 -0.284920 6 Br px 217 0.284920 6 Br py + 74 0.155713 3 Br pz 122 0.155713 4 Br pz + + Vector 45 Occ=2.000000D+00 E=-6.633619D+00 Symmetry=eu + MO Center= -2.2D-16, 2.9D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.569550 3 Br pz 218 0.569550 6 Br pz + 122 -0.309628 4 Br pz 314 -0.309628 8 Br pz + 170 -0.259922 5 Br pz 266 -0.259922 7 Br pz + 71 -0.223598 3 Br pz 215 -0.223598 6 Br pz + 72 0.155688 3 Br px 73 -0.155629 3 Br py + + Vector 46 Occ=2.000000D+00 E=-6.633619D+00 Symmetry=eu + MO Center= 6.9D-09, -1.8D-08, 3.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 -0.507594 5 Br pz 266 -0.507594 7 Br pz + 122 0.478896 4 Br pz 314 0.478896 8 Br pz + 167 0.199275 5 Br pz 263 0.199275 7 Br pz + 169 -0.189406 5 Br py 265 -0.189406 7 Br py + 119 -0.188008 4 Br pz 311 -0.188008 8 Br pz + + Vector 47 Occ=2.000000D+00 E=-6.633619D+00 Symmetry=eg + MO Center= 1.2D-10, 4.7D-11, 6.4D-11, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.532868 3 Br pz 218 -0.532868 6 Br pz + 122 -0.442426 4 Br pz 314 0.442426 8 Br pz + 71 -0.209194 3 Br pz 215 0.209194 6 Br pz + 119 0.173688 4 Br pz 311 -0.173688 8 Br pz + 120 0.165444 4 Br px 312 -0.165444 8 Br px + + Vector 48 Occ=2.000000D+00 E=-6.633619D+00 Symmetry=eg + MO Center= -7.1D-09, 1.8D-08, -3.0D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.563086 5 Br pz 266 -0.563086 7 Br pz + 122 -0.359868 4 Br pz 314 0.359868 8 Br pz + 167 -0.221057 5 Br pz 263 0.221057 7 Br pz + 169 0.210079 5 Br py 265 -0.210079 7 Br py + 74 -0.203218 3 Br pz 218 0.203218 6 Br pz + + Vector 49 Occ=2.000000D+00 E=-6.633618D+00 Symmetry=a1g + MO Center= 5.1D-11, 5.7D-11, 1.2D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403219 3 Br pz 122 0.403219 4 Br pz + 170 0.403219 5 Br pz 218 -0.403219 6 Br pz + 266 -0.403219 7 Br pz 314 -0.403219 8 Br pz + 71 -0.158301 3 Br pz 119 -0.158301 4 Br pz + 167 -0.158301 5 Br pz 215 0.158301 6 Br pz + + Vector 50 Occ=2.000000D+00 E=-6.633617D+00 Symmetry=a2u + MO Center= 1.5D-14, -5.7D-14, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.403266 3 Br pz 122 0.403266 4 Br pz + 170 0.403266 5 Br pz 218 0.403266 6 Br pz + 266 0.403266 7 Br pz 314 0.403266 8 Br pz + 71 -0.158314 3 Br pz 119 -0.158314 4 Br pz + 167 -0.158314 5 Br pz 215 -0.158314 6 Br pz + + Vector 51 Occ=2.000000D+00 E=-6.633455D+00 Symmetry=a2g + MO Center= -2.0D-15, 2.4D-15, -6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417593 4 Br py 168 0.417593 5 Br px + 264 -0.417593 7 Br px 313 -0.417593 8 Br py + 72 -0.305699 3 Br px 73 -0.305699 3 Br py + 216 0.305699 6 Br px 217 0.305699 6 Br py + 118 -0.163939 4 Br py 165 -0.163939 5 Br px + + Vector 52 Occ=2.000000D+00 E=-6.633455D+00 Symmetry=a1u + MO Center= -3.6D-16, -3.3D-16, -1.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.417598 4 Br py 168 0.417598 5 Br px + 264 0.417598 7 Br px 313 0.417598 8 Br py + 72 -0.305703 3 Br px 73 -0.305703 3 Br py + 216 -0.305703 6 Br px 217 -0.305703 6 Br py + 118 -0.163940 4 Br py 165 -0.163940 5 Br px + + Vector 53 Occ=2.000000D+00 E=-6.633454D+00 Symmetry=eu + MO Center= 3.9D-16, -1.1D-16, -2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 -0.525689 5 Br px 264 -0.525689 7 Br px + 121 0.495975 4 Br py 313 0.495975 8 Br py + 165 0.206376 5 Br px 261 0.206376 7 Br px + 118 -0.194711 4 Br py 310 -0.194711 8 Br py + 169 0.140726 5 Br py 265 0.140726 7 Br py + + Vector 54 Occ=2.000000D+00 E=-6.633454D+00 Symmetry=eu + MO Center= 6.7D-09, -9.1D-09, -1.8D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.431786 3 Br px 73 0.431766 3 Br py + 216 0.431786 6 Br px 217 0.431766 6 Br py + 121 0.320586 4 Br py 313 0.320586 8 Br py + 168 0.269105 5 Br px 264 0.269105 7 Br px + 69 -0.169511 3 Br px 70 -0.169503 3 Br py + + Vector 55 Occ=2.000000D+00 E=-6.633454D+00 Symmetry=eg + MO Center= -8.4D-09, 7.2D-09, 1.7D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.428865 3 Br px 73 0.428986 3 Br py + 216 -0.428865 6 Br px 217 -0.428986 6 Br py + 168 0.356808 5 Br px 264 -0.356808 7 Br px + 121 0.228811 4 Br py 313 -0.228811 8 Br py + 69 -0.168364 3 Br px 70 -0.168412 3 Br py + + Vector 56 Occ=2.000000D+00 E=-6.633454D+00 Symmetry=eg + MO Center= 1.6D-09, 1.9D-09, 7.0D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.544437 4 Br py 313 -0.544437 8 Br py + 168 -0.470588 5 Br px 264 0.470588 7 Br px + 118 -0.213736 4 Br py 310 0.213736 8 Br py + 165 0.184744 5 Br px 261 -0.184744 7 Br px + 120 -0.145607 4 Br px 312 0.145607 8 Br px + + Vector 57 Occ=2.000000D+00 E=-2.727857D+00 Symmetry=a1g + MO Center= -5.6D-17, -5.6D-17, 2.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278472 3 Br d -2 228 0.278472 6 Br d -2 + 136 -0.241164 4 Br d 2 184 0.241164 5 Br d 2 + 280 0.241164 7 Br d 2 328 -0.241164 8 Br d 2 + 135 0.208503 4 Br d 1 181 0.208503 5 Br d -1 + 277 0.208503 7 Br d -1 327 0.208503 8 Br d 1 + + Vector 58 Occ=2.000000D+00 E=-2.727857D+00 Symmetry=a2u + MO Center= 8.3D-17, -3.1D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.278610 3 Br d -2 228 -0.278610 6 Br d -2 + 136 -0.241284 4 Br d 2 184 0.241284 5 Br d 2 + 280 -0.241284 7 Br d 2 328 0.241284 8 Br d 2 + 135 0.208155 4 Br d 1 181 0.208155 5 Br d -1 + 277 -0.208155 7 Br d -1 327 -0.208155 8 Br d 1 + + Vector 59 Occ=2.000000D+00 E=-2.727826D+00 Symmetry=eg + MO Center= 4.4D-16, 4.4D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.297686 4 Br d 2 328 0.297686 8 Br d 2 + 184 0.293044 5 Br d 2 280 0.293044 7 Br d 2 + 135 -0.258665 4 Br d 1 327 -0.258665 8 Br d 1 + 181 0.254610 5 Br d -1 277 0.254610 7 Br d -1 + 132 0.170782 4 Br d -2 324 0.170782 8 Br d -2 + + Vector 60 Occ=2.000000D+00 E=-2.727826D+00 Symmetry=eg + MO Center= 2.8D-08, -2.6D-08, -6.1D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.393178 3 Br d -2 228 0.393178 6 Br d -2 + 85 -0.216868 3 Br d -1 87 -0.216879 3 Br d 1 + 229 -0.216868 6 Br d -1 231 -0.216879 6 Br d 1 + 184 -0.173463 5 Br d 2 280 -0.173463 7 Br d 2 + 136 0.165370 4 Br d 2 328 0.165370 8 Br d 2 + + Vector 61 Occ=2.000000D+00 E=-2.727825D+00 Symmetry=eu + MO Center= -2.1D-09, -1.9D-09, 2.9D-10, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.303578 5 Br d 2 280 -0.303578 7 Br d 2 + 136 0.286525 4 Br d 2 328 -0.286525 8 Br d 2 + 181 0.263711 5 Br d -1 277 -0.263711 7 Br d -1 + 135 -0.248821 4 Br d 1 327 0.248821 8 Br d 1 + 180 -0.174236 5 Br d -2 276 0.174236 7 Br d -2 + + Vector 62 Occ=2.000000D+00 E=-2.727825D+00 Symmetry=eu + MO Center= -2.6D-08, 2.8D-08, 6.1D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.392748 3 Br d -2 228 -0.392748 6 Br d -2 + 85 -0.216574 3 Br d -1 87 -0.216528 3 Br d 1 + 229 0.216574 6 Br d -1 231 0.216527 6 Br d 1 + 136 0.184081 4 Br d 2 328 -0.184081 8 Br d 2 + 86 0.161497 3 Br d 0 230 -0.161497 6 Br d 0 + + Vector 63 Occ=2.000000D+00 E=-2.724124D+00 Symmetry=a1g + MO Center= -8.0D-09, -3.0D-10, -1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265469 4 Br d 1 181 0.265469 5 Br d -1 + 277 0.265469 7 Br d -1 327 0.265469 8 Br d 1 + 86 -0.216043 3 Br d 0 134 -0.216043 4 Br d 0 + 182 -0.216043 5 Br d 0 230 -0.216043 6 Br d 0 + 278 -0.216043 7 Br d 0 326 -0.216043 8 Br d 0 + + Vector 64 Occ=2.000000D+00 E=-2.724116D+00 Symmetry=a2u + MO Center= -1.3D-08, -3.4D-09, 1.9D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.265791 4 Br d 1 181 0.265791 5 Br d -1 + 277 -0.265791 7 Br d -1 327 -0.265791 8 Br d 1 + 86 -0.215793 3 Br d 0 134 -0.215793 4 Br d 0 + 182 -0.215793 5 Br d 0 230 0.215793 6 Br d 0 + 278 0.215793 7 Br d 0 326 0.215793 8 Br d 0 + + Vector 65 Occ=2.000000D+00 E=-2.724106D+00 Symmetry=eu + MO Center= -3.2D-08, 2.0D-08, -5.6D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.332127 5 Br d -1 277 0.332127 7 Br d -1 + 135 0.313133 4 Br d 1 327 -0.313133 8 Br d 1 + 182 0.272211 5 Br d 0 278 -0.272211 7 Br d 0 + 134 -0.256821 4 Br d 0 326 0.256821 8 Br d 0 + 184 0.140365 5 Br d 2 280 -0.140365 7 Br d 2 + + Vector 66 Occ=2.000000D+00 E=-2.724106D+00 Symmetry=eu + MO Center= -9.0D-09, -3.3D-08, -2.3D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.305437 3 Br d 0 230 -0.305437 6 Br d 0 + 85 0.273266 3 Br d -1 87 0.273794 3 Br d 1 + 229 -0.273266 6 Br d -1 231 -0.273794 6 Br d 1 + 135 0.204743 4 Br d 1 327 -0.204743 8 Br d 1 + 84 0.175930 3 Br d -2 228 -0.175930 6 Br d -2 + + Vector 67 Occ=2.000000D+00 E=-2.724103D+00 Symmetry=eg + MO Center= 5.1D-08, -1.2D-09, 5.4D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 -0.334931 5 Br d -1 277 -0.334931 7 Br d -1 + 135 0.305038 4 Br d 1 327 0.305038 8 Br d 1 + 182 0.275250 5 Br d 0 278 0.275250 7 Br d 0 + 134 -0.251279 4 Br d 0 326 -0.251279 8 Br d 0 + 184 0.146357 5 Br d 2 280 0.146357 7 Br d 2 + + Vector 68 Occ=2.000000D+00 E=-2.724103D+00 Symmetry=eg + MO Center= 1.2D-08, 1.8D-08, 2.5D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.303991 3 Br d 0 230 0.303991 6 Br d 0 + 87 0.273140 3 Br d 1 231 0.273140 6 Br d 1 + 85 0.271346 3 Br d -1 229 0.271346 6 Br d -1 + 135 0.214783 4 Br d 1 327 0.214783 8 Br d 1 + 84 0.175150 3 Br d -2 228 0.175150 6 Br d -2 + + Vector 69 Occ=2.000000D+00 E=-2.723982D+00 Symmetry=eu + MO Center= 1.5D-11, -1.8D-12, 3.8D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.374852 5 Br d -2 276 -0.374852 7 Br d -2 + 132 0.353163 4 Br d -2 324 -0.353163 8 Br d -2 + 184 0.221052 5 Br d 2 280 -0.221052 7 Br d 2 + 136 -0.209416 4 Br d 2 328 0.209416 8 Br d 2 + 183 0.163811 5 Br d 1 279 -0.163811 7 Br d 1 + + Vector 70 Occ=2.000000D+00 E=-2.723982D+00 Symmetry=eu + MO Center= 9.4D-12, 6.3D-12, -7.3D-13, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.488273 3 Br d 2 232 -0.488273 6 Br d 2 + 132 -0.233574 4 Br d -2 324 0.233574 8 Br d -2 + 180 0.196894 5 Br d -2 276 -0.196894 7 Br d -2 + 87 0.133657 3 Br d 1 231 -0.133657 6 Br d 1 + 85 -0.132614 3 Br d -1 229 0.132614 6 Br d -1 + + Vector 71 Occ=2.000000D+00 E=-2.723982D+00 Symmetry=eg + MO Center= 1.6D-11, 2.2D-12, 1.7D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 0.406332 5 Br d -2 276 0.406332 7 Br d -2 + 132 0.290764 4 Br d -2 324 0.290764 8 Br d -2 + 184 0.239486 5 Br d 2 280 0.239486 7 Br d 2 + 136 -0.181623 4 Br d 2 328 -0.181623 8 Br d 2 + 183 0.177807 5 Br d 1 279 0.177807 7 Br d 1 + + Vector 72 Occ=2.000000D+00 E=-2.723982D+00 Symmetry=eg + MO Center= 1.5D-11, 4.3D-12, 2.6D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.470112 3 Br d 2 232 0.470112 6 Br d 2 + 132 -0.306209 4 Br d -2 324 -0.306209 8 Br d -2 + 136 0.163205 4 Br d 2 328 0.163205 8 Br d 2 + 87 0.134214 3 Br d 1 231 0.134214 6 Br d 1 + 133 -0.123357 4 Br d -1 325 -0.123357 8 Br d -1 + + Vector 73 Occ=2.000000D+00 E=-2.723957D+00 Symmetry=a1u + MO Center= 9.2D-12, 2.3D-12, -7.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345891 3 Br d 2 232 -0.345891 6 Br d 2 + 132 0.299550 4 Br d -2 180 -0.299550 5 Br d -2 + 276 0.299550 7 Br d -2 324 -0.299550 8 Br d -2 + 136 -0.172945 4 Br d 2 184 -0.172945 5 Br d 2 + 280 0.172945 7 Br d 2 328 0.172945 8 Br d 2 + + Vector 74 Occ=2.000000D+00 E=-2.723954D+00 Symmetry=a2g + MO Center= 4.1D-12, -8.7D-13, 7.2D-08, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.345931 3 Br d 2 232 0.345931 6 Br d 2 + 132 0.299585 4 Br d -2 180 -0.299585 5 Br d -2 + 276 -0.299585 7 Br d -2 324 0.299585 8 Br d -2 + 136 -0.172965 4 Br d 2 184 -0.172965 5 Br d 2 + 280 -0.172965 7 Br d 2 328 -0.172965 8 Br d 2 + + Vector 75 Occ=2.000000D+00 E=-2.713272D+00 Symmetry=eu + MO Center= -1.7D-16, -5.6D-17, 5.6D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.410689 5 Br d 1 279 -0.410689 7 Br d 1 + 133 0.386559 4 Br d -1 325 -0.386559 8 Br d -1 + 180 -0.131167 5 Br d -2 276 0.131167 7 Br d -2 + 181 0.124738 5 Br d -1 277 -0.124738 7 Br d -1 + 132 -0.120759 4 Br d -2 135 0.121082 4 Br d 1 + + Vector 76 Occ=2.000000D+00 E=-2.713272D+00 Symmetry=eu + MO Center= 8.3D-17, 6.9D-17, 3.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.341467 3 Br d -1 229 -0.341467 6 Br d -1 + 87 -0.339251 3 Br d 1 231 0.339251 6 Br d 1 + 133 0.259526 4 Br d -1 325 -0.259526 8 Br d -1 + 183 -0.219355 5 Br d 1 279 0.219355 7 Br d 1 + 88 0.185592 3 Br d 2 232 -0.185592 6 Br d 2 + + Vector 77 Occ=2.000000D+00 E=-2.713272D+00 Symmetry=eg + MO Center= 0.0D+00, -2.6D-16, -7.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.386117 4 Br d -1 325 0.386117 8 Br d -1 + 85 0.317372 3 Br d -1 229 0.317372 6 Br d -1 + 87 -0.311532 3 Br d 1 231 -0.311532 6 Br d 1 + 88 0.171486 3 Br d 2 232 0.171486 6 Br d 2 + 132 -0.137988 4 Br d -2 324 -0.137988 8 Br d -2 + + Vector 78 Occ=2.000000D+00 E=-2.713272D+00 Symmetry=eg + MO Center= -5.6D-17, 3.3D-16, 3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.469819 5 Br d 1 279 0.469819 7 Br d 1 + 133 0.271842 4 Br d -1 325 0.271842 8 Br d -1 + 180 -0.161697 5 Br d -2 276 -0.161697 7 Br d -2 + 87 0.149969 3 Br d 1 231 0.149969 6 Br d 1 + 85 -0.137179 3 Br d -1 229 -0.137179 6 Br d -1 + + Vector 79 Occ=2.000000D+00 E=-2.713270D+00 Symmetry=a1u + MO Center= 2.8D-16, 3.9D-16, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334331 4 Br d -1 183 -0.334331 5 Br d 1 + 279 0.334331 7 Br d 1 325 -0.334331 8 Br d -1 + 85 -0.244747 3 Br d -1 87 0.244747 3 Br d 1 + 229 0.244747 6 Br d -1 231 -0.244747 6 Br d 1 + 88 -0.133833 3 Br d 2 232 0.133833 6 Br d 2 + + Vector 80 Occ=2.000000D+00 E=-2.713268D+00 Symmetry=a2g + MO Center= 5.8D-10, -2.0D-09, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.334363 4 Br d -1 183 -0.334363 5 Br d 1 + 279 -0.334363 7 Br d 1 325 0.334363 8 Br d -1 + 85 -0.244770 3 Br d -1 87 0.244770 3 Br d 1 + 229 -0.244770 6 Br d -1 231 0.244770 6 Br d 1 + 88 -0.133718 3 Br d 2 232 -0.133718 6 Br d 2 + + Vector 81 Occ=2.000000D+00 E=-2.713265D+00 Symmetry=a2u + MO Center= -5.6D-17, 3.3D-16, -3.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278727 3 Br d 0 134 0.278727 4 Br d 0 + 182 0.278727 5 Br d 0 230 -0.278727 6 Br d 0 + 278 -0.278727 7 Br d 0 326 -0.278727 8 Br d 0 + 84 -0.211370 3 Br d -2 228 0.211370 6 Br d -2 + 136 0.183052 4 Br d 2 184 -0.183052 5 Br d 2 + + Vector 82 Occ=2.000000D+00 E=-2.713264D+00 Symmetry=a1g + MO Center= 3.6D-16, -1.7D-16, -5.6D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.278692 3 Br d 0 134 0.278692 4 Br d 0 + 182 0.278692 5 Br d 0 230 0.278692 6 Br d 0 + 278 0.278692 7 Br d 0 326 0.278692 8 Br d 0 + 84 -0.211374 3 Br d -2 228 -0.211374 6 Br d -2 + 136 0.183055 4 Br d 2 184 -0.183055 5 Br d 2 + + Vector 83 Occ=2.000000D+00 E=-2.713263D+00 Symmetry=eu + MO Center= -1.3D-09, 1.2D-09, 0.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 182 -0.345367 5 Br d 0 278 0.345367 7 Br d 0 + 134 0.325840 4 Br d 0 326 -0.325840 8 Br d 0 + 184 0.234309 5 Br d 2 280 -0.234309 7 Br d 2 + 136 0.222950 4 Br d 2 328 -0.222950 8 Br d 2 + 181 -0.158574 5 Br d -1 277 0.158574 7 Br d -1 + + Vector 84 Occ=2.000000D+00 E=-2.713263D+00 Symmetry=eu + MO Center= 7.2D-10, 8.0D-10, 2.2D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.387522 3 Br d 0 230 -0.387522 6 Br d 0 + 84 -0.293708 3 Br d -2 228 0.293708 6 Br d -2 + 134 -0.210671 4 Br d 0 326 0.210671 8 Br d 0 + 182 -0.176850 5 Br d 0 278 0.176850 7 Br d 0 + 85 -0.124949 3 Br d -1 229 0.124949 6 Br d -1 + + Vector 85 Occ=2.000000D+00 E=-2.713262D+00 Symmetry=eg + MO Center= -1.1D-15, -1.9D-16, -6.7D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.372456 4 Br d 0 326 0.372456 8 Br d 0 + 182 -0.296362 5 Br d 0 278 -0.296362 7 Br d 0 + 136 0.246256 4 Br d 2 328 0.246256 8 Br d 2 + 184 0.198157 5 Br d 2 280 0.198157 7 Br d 2 + 135 0.162359 4 Br d 1 327 0.162359 8 Br d 1 + + Vector 86 Occ=2.000000D+00 E=-2.713262D+00 Symmetry=eg + MO Center= 2.9D-16, -2.8D-17, -4.4D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.386142 3 Br d 0 230 0.386142 6 Br d 0 + 84 -0.292666 3 Br d -2 228 -0.292666 6 Br d -2 + 182 -0.258970 5 Br d 0 278 -0.258970 7 Br d 0 + 184 0.165828 5 Br d 2 280 0.165828 7 Br d 2 + 134 -0.127172 4 Br d 0 326 -0.127172 8 Br d 0 + + Vector 87 Occ=2.000000D+00 E=-9.606451D-01 Symmetry=a1g + MO Center= 6.9D-17, 1.4D-17, -5.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.232902 1 C s 35 0.232902 2 C s + 3 0.176363 1 C s 34 0.176363 2 C s + 67 0.166835 3 Br s 115 0.166835 4 Br s + 163 0.166835 5 Br s 211 0.166835 6 Br s + 259 0.166835 7 Br s 307 0.166835 8 Br s + + Vector 88 Occ=2.000000D+00 E=-8.861242D-01 Symmetry=a2u + MO Center= -2.2D-14, -3.9D-14, 1.2D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.229787 3 Br s 115 0.229787 4 Br s + 163 0.229787 5 Br s 211 -0.229787 6 Br s + 259 -0.229787 7 Br s 307 -0.229787 8 Br s + 4 0.179311 1 C s 35 -0.179311 2 C s + 68 0.175005 3 Br s 116 0.175005 4 Br s + + Vector 89 Occ=2.000000D+00 E=-8.301573D-01 Symmetry=eu + MO Center= 2.8D-17, 3.3D-16, -2.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 -0.340908 5 Br s 259 0.340908 7 Br s + 115 0.321634 4 Br s 307 -0.321634 8 Br s + 164 -0.252147 5 Br s 260 0.252147 7 Br s + 116 0.237891 4 Br s 308 -0.237891 8 Br s + 162 0.204665 5 Br s 258 -0.204665 7 Br s + + Vector 90 Occ=2.000000D+00 E=-8.301573D-01 Symmetry=eu + MO Center= 2.8D-17, 3.6D-16, 8.3D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.382519 3 Br s 211 -0.382519 6 Br s + 68 0.282923 3 Br s 212 -0.282923 6 Br s + 66 -0.229646 3 Br s 210 0.229646 6 Br s + 115 -0.207951 4 Br s 307 0.207951 8 Br s + 163 -0.174568 5 Br s 259 0.174568 7 Br s + + Vector 91 Occ=2.000000D+00 E=-8.101829D-01 Symmetry=eg + MO Center= 3.1D-14, 1.8D-14, -4.4D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.391585 4 Br s 307 0.391585 8 Br s + 116 0.290593 4 Br s 308 0.290593 8 Br s + 163 -0.286458 5 Br s 259 -0.286458 7 Br s + 114 -0.233701 4 Br s 306 -0.233701 8 Br s + 164 -0.212579 5 Br s 260 -0.212579 7 Br s + + Vector 92 Occ=2.000000D+00 E=-8.101829D-01 Symmetry=eg + MO Center= -1.5D-14, 2.6D-14, -2.3D-15, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.391468 3 Br s 211 0.391468 6 Br s + 68 0.290507 3 Br s 212 0.290507 6 Br s + 163 -0.286777 5 Br s 259 -0.286777 7 Br s + 66 -0.233631 3 Br s 210 -0.233631 6 Br s + 164 -0.212815 5 Br s 260 -0.212815 7 Br s + + Vector 93 Occ=2.000000D+00 E=-7.183010D-01 Symmetry=a1g + MO Center= -3.4D-15, 1.8D-15, 3.8D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.218484 3 Br s 115 -0.218484 4 Br s + 163 -0.218484 5 Br s 211 -0.218484 6 Br s + 259 -0.218484 7 Br s 307 -0.218484 8 Br s + 4 0.208992 1 C s 35 0.208992 2 C s + 3 0.165608 1 C s 34 0.165608 2 C s + + Vector 94 Occ=2.000000D+00 E=-5.918965D-01 Symmetry=a2u + MO Center= 5.8D-15, -9.6D-15, -1.9D-14, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.289160 1 C s 35 -0.289160 2 C s + 67 -0.174342 3 Br s 115 -0.174342 4 Br s + 163 -0.174342 5 Br s 211 0.174342 6 Br s + 259 0.174342 7 Br s 307 0.174342 8 Br s + 3 0.172539 1 C s 34 -0.172539 2 C s + + Vector 95 Occ=2.000000D+00 E=-5.066367D-01 Symmetry=a1g + MO Center= -4.7D-14, -3.1D-14, 2.1D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.231606 1 C pz 39 -0.231606 2 C pz + 11 0.193389 1 C pz 42 -0.193389 2 C pz + 126 -0.122456 4 Br px 175 0.122456 5 Br py + 271 -0.122456 7 Br py 318 0.122456 8 Br px + 4 0.102227 1 C s 35 0.102227 2 C s + + Vector 96 Occ=2.000000D+00 E=-5.016805D-01 Symmetry=eu + MO Center= 1.1D-15, -2.1D-14, -2.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.150367 3 Br s 211 -0.150367 6 Br s + 6 0.143864 1 C px 37 0.143864 2 C px + 68 0.132206 3 Br s 212 -0.132206 6 Br s + 7 -0.130061 1 C py 38 -0.130061 2 C py + 9 0.126966 1 C px 40 0.126966 2 C px + + Vector 97 Occ=2.000000D+00 E=-5.016805D-01 Symmetry=eu + MO Center= 1.2D-13, 1.2D-13, -1.2D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -0.144708 5 Br py 271 -0.144708 7 Br py + 7 0.143864 1 C py 38 0.143864 2 C py + 126 -0.138745 4 Br px 318 -0.138745 8 Br px + 163 0.134010 5 Br s 259 -0.134010 7 Br s + 6 0.130061 1 C px 37 0.130061 2 C px + + Vector 98 Occ=2.000000D+00 E=-4.383007D-01 Symmetry=eg + MO Center= -1.1D-14, 8.3D-15, 1.6D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.150379 3 Br px 222 -0.150379 6 Br px + 127 0.138376 4 Br py 319 -0.138376 8 Br py + 7 0.135947 1 C py 38 -0.135947 2 C py + 174 -0.133162 5 Br px 270 0.133162 7 Br px + 79 -0.126009 3 Br py 223 0.126009 6 Br py + + Vector 99 Occ=2.000000D+00 E=-4.383007D-01 Symmetry=eg + MO Center= 9.9D-15, 4.7D-15, 1.8D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 0.189029 4 Br px 318 -0.189029 8 Br px + 175 0.172123 5 Br py 271 -0.172123 7 Br py + 120 -0.140561 4 Br px 312 0.140561 8 Br px + 6 -0.135947 1 C px 37 0.135947 2 C px + 169 -0.127535 5 Br py 265 0.127535 7 Br py + + Vector 100 Occ=2.000000D+00 E=-3.625798D-01 Symmetry=eg + MO Center= 4.8D-14, 2.2D-14, -6.1D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.194523 5 Br px 270 -0.194523 7 Br px + 128 0.187849 4 Br pz 320 -0.187849 8 Br pz + 78 0.148779 3 Br px 222 -0.148779 6 Br px + 168 -0.135252 5 Br px 264 0.135252 7 Br px + 122 -0.130024 4 Br pz 314 0.130024 8 Br pz + + Vector 101 Occ=2.000000D+00 E=-3.625798D-01 Symmetry=eg + MO Center= -7.8D-16, 3.0D-15, -5.6D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.199176 4 Br py 319 -0.199176 8 Br py + 176 -0.180308 5 Br pz 272 0.180308 7 Br pz + 80 0.145056 3 Br pz 224 -0.145056 6 Br pz + 79 0.139471 3 Br py 223 -0.139471 6 Br py + 121 -0.138361 4 Br py 313 0.138361 8 Br py + + Vector 102 Occ=2.000000D+00 E=-3.445739D-01 Symmetry=a1g + MO Center= -1.6D-13, 6.0D-14, -6.2D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.193686 3 Br pz 128 0.193686 4 Br pz + 176 0.193686 5 Br pz 224 -0.193686 6 Br pz + 272 -0.193686 7 Br pz 320 -0.193686 8 Br pz + 8 -0.139245 1 C pz 39 0.139245 2 C pz + 74 -0.136130 3 Br pz 122 -0.136130 4 Br pz + + Vector 103 Occ=2.000000D+00 E=-3.401027D-01 Symmetry=a2u + MO Center= -2.6D-14, -1.7D-15, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.204543 3 Br pz 128 0.204543 4 Br pz + 176 0.204543 5 Br pz 224 0.204543 6 Br pz + 272 0.204543 7 Br pz 320 0.204543 8 Br pz + 74 -0.141661 3 Br pz 122 -0.141661 4 Br pz + 170 -0.141661 5 Br pz 218 -0.141661 6 Br pz + + Vector 104 Occ=2.000000D+00 E=-3.382005D-01 Symmetry=eu + MO Center= -1.1D-14, -4.9D-15, 6.7D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 -0.231224 5 Br pz 272 -0.231224 7 Br pz + 128 0.216520 4 Br pz 320 0.216520 8 Br pz + 170 0.158868 5 Br pz 266 0.158868 7 Br pz + 122 -0.148765 4 Br pz 314 -0.148765 8 Br pz + 173 -0.146192 5 Br pz 269 -0.146192 7 Br pz + + Vector 105 Occ=2.000000D+00 E=-3.382005D-01 Symmetry=eu + MO Center= 1.5D-13, -7.7D-14, 7.4D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.258505 3 Br pz 224 0.258505 6 Br pz + 74 -0.177612 3 Br pz 218 -0.177612 6 Br pz + 77 0.163441 3 Br pz 221 0.163441 6 Br pz + 83 0.147301 3 Br pz 227 0.147301 6 Br pz + 128 -0.141987 4 Br pz 320 -0.141987 8 Br pz + + Vector 106 Occ=2.000000D+00 E=-3.343842D-01 Symmetry=eu + MO Center= -9.4D-15, -1.4D-14, 1.2D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.207498 3 Br px 174 0.208279 5 Br px + 222 0.207498 6 Br px 270 0.208279 7 Br px + 79 0.159282 3 Br py 223 0.159282 6 Br py + 72 -0.144855 3 Br px 168 -0.145395 5 Br px + 216 -0.144855 6 Br px 264 -0.145395 7 Br px + + Vector 107 Occ=2.000000D+00 E=-3.343842D-01 Symmetry=eu + MO Center= 1.0D-14, -2.7D-14, 1.6D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.242969 4 Br py 319 0.242969 8 Br py + 121 -0.169333 4 Br py 313 -0.169333 8 Br py + 174 -0.158831 5 Br px 270 -0.158831 7 Br px + 124 0.156849 4 Br py 316 0.156849 8 Br py + 130 0.143840 4 Br py 322 0.143840 8 Br py + + Vector 108 Occ=2.000000D+00 E=-3.146764D-01 Symmetry=a1u + MO Center= 2.8D-15, 2.9D-15, 3.9D-16, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.219313 4 Br py 174 0.219313 5 Br px + 270 0.219313 7 Br px 319 0.219313 8 Br py + 78 -0.160548 3 Br px 79 -0.160548 3 Br py + 222 -0.160548 6 Br px 223 -0.160548 6 Br py + 121 -0.149216 4 Br py 168 -0.149216 5 Br px + + Vector 109 Occ=2.000000D+00 E=-2.961637D-01 Symmetry=eg + MO Center= 1.0D-14, -1.9D-14, 6.1D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.243101 4 Br pz 320 -0.243101 8 Br pz + 122 -0.165274 4 Br pz 314 0.165274 8 Br pz + 174 -0.159049 5 Br px 270 0.159049 7 Br px + 78 -0.157919 3 Br px 222 0.157919 6 Br px + 126 -0.156272 4 Br px 318 0.156272 8 Br px + + Vector 110 Occ=2.000000D+00 E=-2.961637D-01 Symmetry=eg + MO Center= -8.3D-16, 1.4D-14, -1.1D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.229524 5 Br pz 272 -0.229524 7 Br pz + 80 -0.191540 3 Br pz 224 0.191540 6 Br pz + 127 0.159221 4 Br py 319 -0.159221 8 Br py + 79 0.157575 3 Br py 223 -0.157575 6 Br py + 170 -0.156043 5 Br pz 175 0.156444 5 Br py + + Vector 111 Occ=2.000000D+00 E=-2.923492D-01 Symmetry=a2g + MO Center= -2.9D-14, 1.3D-14, -7.8D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.229427 4 Br py 174 0.229427 5 Br px + 270 -0.229427 7 Br px 319 -0.229427 8 Br py + 78 -0.167952 3 Br px 79 -0.167952 3 Br py + 222 0.167952 6 Br px 223 0.167952 6 Br py + 121 -0.155294 4 Br py 168 -0.155294 5 Br px + + Vector 112 Occ=0.000000D+00 E=-7.035807D-02 Symmetry=a1g + MO Center= -1.5D-13, -1.3D-13, -8.6D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.448779 1 C s 35 0.448779 2 C s + 129 0.204864 4 Br px 178 -0.204864 5 Br py + 274 0.204864 7 Br py 321 -0.204864 8 Br px + 8 0.175375 1 C pz 39 -0.175375 2 C pz + 11 0.165818 1 C pz 14 0.165967 1 C pz + + Vector 113 Occ=0.000000D+00 E=-6.533072D-02 Symmetry=a2u + MO Center= -4.7D-14, 2.5D-14, 8.5D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.456108 1 C s 35 -0.456108 2 C s + 5 0.417480 1 C s 36 -0.417480 2 C s + 129 0.243106 4 Br px 178 -0.243106 5 Br py + 274 -0.243106 7 Br py 321 0.243106 8 Br px + 3 0.193618 1 C s 34 -0.193618 2 C s + + Vector 114 Occ=0.000000D+00 E=-5.444000D-02 Symmetry=eu + MO Center= 5.0D-14, 9.9D-14, -7.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.259982 5 Br py 274 0.259982 7 Br py + 129 0.249952 4 Br px 321 0.249952 8 Br px + 164 0.233611 5 Br s 260 -0.233611 7 Br s + 116 -0.222486 4 Br s 308 0.222486 8 Br s + 13 0.211048 1 C py 44 0.211048 2 C py + + Vector 115 Occ=0.000000D+00 E=-5.444000D-02 Symmetry=eu + MO Center= 1.0D-14, -3.2D-14, -5.7D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.263327 3 Br s 212 -0.263327 6 Br s + 12 0.211048 1 C px 43 0.211048 2 C px + 82 -0.207939 3 Br py 226 -0.207939 6 Br py + 81 0.202240 3 Br px 225 0.202240 6 Br px + 13 -0.193938 1 C py 44 -0.193938 2 C py + + Vector 116 Occ=0.000000D+00 E= 1.005333D-02 Symmetry=eg + MO Center= 9.7D-16, -1.1D-14, 5.0D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.628976 1 C py 44 -0.628976 2 C py + 164 0.446903 5 Br s 260 0.446903 7 Br s + 12 0.417543 1 C px 43 -0.417543 2 C px + 178 0.374861 5 Br py 274 -0.374861 7 Br py + 116 -0.353536 4 Br s 308 -0.353536 8 Br s + + Vector 117 Occ=0.000000D+00 E= 1.005333D-02 Symmetry=eg + MO Center= -1.4D-14, -1.1D-14, 4.0D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.628976 1 C px 43 -0.628976 2 C px + 68 0.462133 3 Br s 212 0.462133 6 Br s + 13 -0.417543 1 C py 44 0.417543 2 C py + 116 -0.311925 4 Br s 308 -0.311925 8 Br s + 82 -0.298261 3 Br py 226 0.298261 6 Br py + + Vector 118 Occ=0.000000D+00 E= 7.994821D-02 Symmetry=a2u + MO Center= -6.5D-14, 7.9D-15, -6.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.414988 1 C s 36 -5.414988 2 C s + 14 -3.002735 1 C pz 45 -3.002735 2 C pz + 83 0.330009 3 Br pz 131 0.330009 4 Br pz + 179 0.330009 5 Br pz 227 0.330009 6 Br pz + 275 0.330009 7 Br pz 323 0.330009 8 Br pz + + Vector 119 Occ=0.000000D+00 E= 9.709680D-02 Symmetry=a1g + MO Center= -1.4D-14, -7.2D-15, -7.0D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.029141 1 C s 36 3.029141 2 C s + 14 1.033743 1 C pz 45 -1.033743 2 C pz + 68 -0.915839 3 Br s 116 -0.915839 4 Br s + 164 -0.915839 5 Br s 212 -0.915839 6 Br s + 260 -0.915839 7 Br s 308 -0.915839 8 Br s + + Vector 120 Occ=0.000000D+00 E= 1.511899D-01 Symmetry=eu + MO Center= -3.2D-14, -9.9D-15, -1.2D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.883300 4 Br px 321 0.883300 8 Br px + 116 -0.795761 4 Br s 308 0.795761 8 Br s + 12 0.687794 1 C px 43 0.687794 2 C px + 178 0.595973 5 Br py 274 0.595973 7 Br py + 164 0.569591 5 Br s 260 -0.569591 7 Br s + + Vector 121 Occ=0.000000D+00 E= 1.511899D-01 Symmetry=eu + MO Center= 6.4D-14, -7.0D-13, -2.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.788286 3 Br s 212 -0.788286 6 Br s + 178 -0.712934 5 Br py 274 -0.712934 7 Br py + 82 -0.702214 3 Br py 226 -0.702214 6 Br py + 13 -0.687794 1 C py 44 -0.687794 2 C py + 81 0.602162 3 Br px 225 0.602162 6 Br px + + Vector 122 Occ=0.000000D+00 E= 1.513914D-01 Symmetry=a2u + MO Center= -3.6D-13, -5.1D-13, 1.3D-13, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.297649 1 C s 36 -3.297649 2 C s + 68 -0.614188 3 Br s 116 -0.614188 4 Br s + 164 -0.614188 5 Br s 212 0.614188 6 Br s + 260 0.614188 7 Br s 308 0.614188 8 Br s + 83 0.531886 3 Br pz 131 0.531886 4 Br pz + + Vector 123 Occ=0.000000D+00 E= 1.730021D-01 Symmetry=eg + MO Center= -1.4D-12, 7.9D-13, -3.1D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.279557 1 C px 43 -1.279557 2 C px + 13 -1.213055 1 C py 44 1.213055 2 C py + 68 0.961662 3 Br s 212 0.961662 6 Br s + 82 -0.651266 3 Br py 226 0.651266 6 Br py + 81 0.641486 3 Br px 225 -0.641486 6 Br px + + Vector 124 Occ=0.000000D+00 E= 1.730021D-01 Symmetry=eg + MO Center= 3.9D-13, 7.2D-13, -3.0D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.279557 1 C py 44 -1.279557 2 C py + 12 1.213055 1 C px 43 -1.213055 2 C px + 164 0.845652 5 Br s 260 0.845652 7 Br s + 116 -0.819995 4 Br s 308 -0.819995 8 Br s + 178 0.808442 5 Br py 274 -0.808442 7 Br py + + Vector 125 Occ=0.000000D+00 E= 1.931587D-01 Symmetry=a2u + MO Center= -7.0D-12, 1.4D-11, -6.7D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.261137 1 C s 36 -6.261137 2 C s + 14 -2.093820 1 C pz 45 -2.093820 2 C pz + 4 -1.008328 1 C s 35 1.008328 2 C s + 68 -0.365471 3 Br s 116 -0.365471 4 Br s + 164 -0.365471 5 Br s 212 0.365471 6 Br s + + Vector 126 Occ=0.000000D+00 E= 1.934083D-01 Symmetry=eg + MO Center= 1.1D-11, -8.9D-12, -6.5D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.617116 1 C px 43 -1.617116 2 C px + 13 -1.280002 1 C py 44 1.280002 2 C py + 68 0.705070 3 Br s 212 0.705070 6 Br s + 177 -0.503580 5 Br px 273 0.503580 7 Br px + 130 0.434535 4 Br py 322 -0.434535 8 Br py + + Vector 127 Occ=0.000000D+00 E= 1.934083D-01 Symmetry=eg + MO Center= -4.4D-12, -5.8D-12, -6.4D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.617116 1 C py 44 -1.617116 2 C py + 12 1.280002 1 C px 43 -1.280002 2 C px + 164 0.651630 5 Br s 260 0.651630 7 Br s + 116 -0.569587 4 Br s 308 -0.569587 8 Br s + 82 -0.413088 3 Br py 226 0.413088 6 Br py + + Vector 128 Occ=0.000000D+00 E= 1.936603D-01 Symmetry=a1g + MO Center= -2.9D-15, 1.4D-14, 6.1D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.592305 1 C pz 45 -1.592305 2 C pz + 5 -0.923143 1 C s 36 -0.923143 2 C s + 4 0.853638 1 C s 35 0.853638 2 C s + 83 -0.672107 3 Br pz 131 -0.672107 4 Br pz + 179 -0.672107 5 Br pz 227 0.672107 6 Br pz + + Vector 129 Occ=0.000000D+00 E= 2.114037D-01 Symmetry=eu + MO Center= -1.3D-14, 8.7D-14, -3.0D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.713840 1 C px 43 0.713840 2 C px + 13 -0.642797 1 C py 44 -0.642797 2 C py + 68 0.469542 3 Br s 212 -0.469542 6 Br s + 177 -0.316128 5 Br px 273 -0.316128 7 Br px + 130 0.290952 4 Br py 322 0.290952 8 Br py + + Vector 130 Occ=0.000000D+00 E= 2.114037D-01 Symmetry=eu + MO Center= -1.1D-13, 4.1D-14, -2.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.713840 1 C py 44 0.713840 2 C py + 12 0.642797 1 C px 43 0.642797 2 C px + 164 0.418929 5 Br s 260 -0.418929 7 Br s + 116 -0.394341 4 Br s 308 0.394341 8 Br s + 82 -0.288493 3 Br py 226 -0.288493 6 Br py + + Vector 131 Occ=0.000000D+00 E= 2.262333D-01 Symmetry=a1g + MO Center= -2.6D-13, -6.6D-15, 3.8D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.250629 4 Br px 178 -0.250629 5 Br py + 274 0.250629 7 Br py 321 -0.250629 8 Br px + 83 -0.243273 3 Br pz 131 -0.243273 4 Br pz + 179 -0.243273 5 Br pz 227 0.243273 6 Br pz + 275 0.243273 7 Br pz 323 0.243273 8 Br pz + + Vector 132 Occ=0.000000D+00 E= 2.384826D-01 Symmetry=eg + MO Center= -1.8D-14, 4.2D-13, -3.1D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.339526 1 C py 44 -0.339526 2 C py + 179 -0.329364 5 Br pz 275 0.329364 7 Br pz + 78 -0.293033 3 Br px 222 0.293033 6 Br px + 79 -0.286370 3 Br py 223 0.286370 6 Br py + 131 0.268893 4 Br pz 323 -0.268893 8 Br pz + + Vector 133 Occ=0.000000D+00 E= 2.384826D-01 Symmetry=eg + MO Center= -8.1D-14, -6.1D-13, -3.0D-13, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.379789 5 Br px 270 -0.379789 7 Br px + 83 0.345404 3 Br pz 227 -0.345404 6 Br pz + 12 -0.339526 1 C px 43 0.339526 2 C px + 127 -0.312617 4 Br py 319 0.312617 8 Br py + 177 -0.307610 5 Br px 273 0.307610 7 Br px + + Vector 134 Occ=0.000000D+00 E= 2.407973D-01 Symmetry=eu + MO Center= -6.8D-13, -2.0D-13, 7.3D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.479103 1 C px 43 0.479103 2 C px + 13 -0.433142 1 C py 44 -0.433142 2 C py + 177 -0.406865 5 Br px 273 -0.406865 7 Br px + 68 0.396703 3 Br s 212 -0.396703 6 Br s + 130 0.388267 4 Br py 322 0.388267 8 Br py + + Vector 135 Occ=0.000000D+00 E= 2.407973D-01 Symmetry=eu + MO Center= -3.6D-13, 9.2D-14, 6.4D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.479103 1 C py 44 0.479103 2 C py + 12 0.433142 1 C px 43 0.433142 2 C px + 164 0.353548 5 Br s 260 -0.353548 7 Br s + 116 -0.333561 4 Br s 308 0.333561 8 Br s + 103 0.327720 3 Br d 2 247 -0.327720 6 Br d 2 + + Vector 136 Occ=0.000000D+00 E= 2.519473D-01 Symmetry=eu + MO Center= -4.2D-13, 4.0D-13, -2.4D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.883816 3 Br pz 227 0.883816 6 Br pz + 12 -0.692743 1 C px 43 -0.692743 2 C px + 13 0.626409 1 C py 44 0.626409 2 C py + 68 -0.619743 3 Br s 212 0.619743 6 Br s + 80 -0.498246 3 Br pz 224 -0.498246 6 Br pz + + Vector 137 Occ=0.000000D+00 E= 2.519473D-01 Symmetry=eu + MO Center= -9.7D-14, -3.2D-13, 1.5D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.787629 5 Br pz 275 0.787629 7 Br pz + 131 -0.743186 4 Br pz 323 -0.743186 8 Br pz + 13 -0.692743 1 C py 44 -0.692743 2 C py + 12 -0.626409 1 C px 43 -0.626409 2 C px + 164 -0.552295 5 Br s 260 0.552295 7 Br s + + Vector 138 Occ=0.000000D+00 E= 2.619272D-01 Symmetry=a1u + MO Center= 3.4D-13, 1.5D-13, -1.5D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.555893 4 Br py 177 0.555893 5 Br px + 273 0.555893 7 Br px 322 0.555893 8 Br py + 81 -0.406942 3 Br px 82 -0.406942 3 Br py + 225 -0.406942 6 Br px 226 -0.406942 6 Br py + 127 -0.397086 4 Br py 174 -0.397086 5 Br px + + Vector 139 Occ=0.000000D+00 E= 2.697169D-01 Symmetry=eu + MO Center= 6.3D-14, -8.9D-14, 1.1D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.729752 1 C px 43 0.729752 2 C px + 68 0.726658 3 Br s 177 -0.724328 5 Br px + 212 -0.726658 6 Br s 273 -0.724328 7 Br px + 130 0.701731 4 Br py 322 0.701731 8 Br py + 13 -0.662510 1 C py 44 -0.662510 2 C py + + Vector 140 Occ=0.000000D+00 E= 2.697169D-01 Symmetry=eu + MO Center= -1.5D-13, 9.6D-14, -1.3D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.729752 1 C py 44 0.729752 2 C py + 12 0.662510 1 C px 43 0.662510 2 C px + 164 0.646852 5 Br s 260 -0.646852 7 Br s + 116 -0.611756 4 Br s 308 0.611756 8 Br s + 178 0.601505 5 Br py 274 0.601505 7 Br py + + Vector 141 Occ=0.000000D+00 E= 2.708353D-01 Symmetry=eg + MO Center= -9.2D-13, -2.5D-13, 1.1D-12, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.112908 1 C py 44 -1.112908 2 C py + 12 -0.875174 1 C px 43 0.875174 2 C px + 68 -0.777359 3 Br s 212 -0.777359 6 Br s + 164 0.469182 5 Br s 260 0.469182 7 Br s + 81 -0.452527 3 Br px 225 0.452527 6 Br px + + Vector 142 Occ=0.000000D+00 E= 2.708353D-01 Symmetry=eg + MO Center= -3.3D-13, 7.1D-13, 6.9D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.112908 1 C px 43 -1.112908 2 C px + 13 0.875174 1 C py 44 -0.875174 2 C py + 116 -0.719691 4 Br s 308 -0.719691 8 Br s + 164 0.626735 5 Br s 260 0.626735 7 Br s + 129 0.570448 4 Br px 321 -0.570448 8 Br px + + Vector 143 Occ=0.000000D+00 E= 2.761392D-01 Symmetry=a2u + MO Center= 1.5D-13, -1.2D-12, 6.9D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.012299 1 C s 36 -2.012299 2 C s + 14 1.151705 1 C pz 45 1.151705 2 C pz + 129 0.815155 4 Br px 178 -0.815155 5 Br py + 274 -0.815155 7 Br py 321 0.815155 8 Br px + 4 -0.730950 1 C s 35 0.730950 2 C s + + Vector 144 Occ=0.000000D+00 E= 2.907564D-01 Symmetry=a1u + MO Center= 2.0D-12, 1.8D-12, -2.1D-12, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.351415 4 Br d -1 198 -0.351415 5 Br d 1 + 294 0.351415 7 Br d 1 340 -0.351415 8 Br d -1 + 100 -0.257253 3 Br d -1 102 0.257253 3 Br d 1 + 244 0.257253 6 Br d -1 246 -0.257253 6 Br d 1 + 130 0.253482 4 Br py 177 0.253482 5 Br px + + Vector 145 Occ=0.000000D+00 E= 2.964512D-01 Symmetry=eg + MO Center= 7.5D-13, 2.3D-13, 9.5D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.712938 5 Br pz 275 -0.712938 7 Br pz + 131 -0.562648 4 Br pz 323 0.562648 8 Br pz + 178 0.461326 5 Br py 274 -0.461326 7 Br py + 82 0.446678 3 Br py 130 0.447668 4 Br py + 226 -0.446678 6 Br py 322 -0.447668 8 Br py + + Vector 146 Occ=0.000000D+00 E= 2.964512D-01 Symmetry=eg + MO Center= -6.6D-14, -1.5D-12, 1.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.736460 3 Br pz 227 -0.736460 6 Br pz + 131 -0.498385 4 Br pz 323 0.498385 8 Br pz + 81 0.457103 3 Br px 129 0.456113 4 Br px + 225 -0.457103 6 Br px 321 -0.456113 8 Br px + 177 0.442455 5 Br px 273 -0.442455 7 Br px + + Vector 147 Occ=0.000000D+00 E= 3.006682D-01 Symmetry=a2g + MO Center= 2.5D-13, 2.1D-13, 2.0D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.758026 4 Br py 177 0.758026 5 Br px + 273 -0.758026 7 Br px 322 -0.758026 8 Br py + 81 -0.554914 3 Br px 82 -0.554914 3 Br py + 225 0.554914 6 Br px 226 0.554914 6 Br py + 127 -0.443530 4 Br py 174 -0.443530 5 Br px + + Vector 148 Occ=0.000000D+00 E= 3.296812D-01 Symmetry=a1g + MO Center= -7.2D-13, -1.4D-13, -2.1D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.429684 1 C pz 45 -0.429684 2 C pz + 129 0.385146 4 Br px 178 -0.385146 5 Br py + 274 0.385146 7 Br py 321 -0.385146 8 Br px + 126 -0.355554 4 Br px 175 0.355554 5 Br py + 271 -0.355554 7 Br py 318 0.355554 8 Br px + + Vector 149 Occ=0.000000D+00 E= 3.368330D-01 Symmetry=a1g + MO Center= -8.2D-14, -3.2D-14, -7.6D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.647707 1 C pz 45 -0.647707 2 C pz + 83 -0.435415 3 Br pz 131 -0.435415 4 Br pz + 179 -0.435415 5 Br pz 227 0.435415 6 Br pz + 275 0.435415 7 Br pz 323 0.435415 8 Br pz + 101 0.319080 3 Br d 0 149 0.319080 4 Br d 0 + + Vector 150 Occ=0.000000D+00 E= 3.443661D-01 Symmetry=a2u + MO Center= -4.2D-15, -4.8D-14, 3.0D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -3.215592 1 C pz 45 -3.215592 2 C pz + 5 2.938850 1 C s 36 -2.938850 2 C s + 4 0.560139 1 C s 35 -0.560139 2 C s + 83 0.508955 3 Br pz 131 0.508955 4 Br pz + 179 0.508955 5 Br pz 227 0.508955 6 Br pz + + Vector 151 Occ=0.000000D+00 E= 3.674901D-01 Symmetry=eu + MO Center= -4.3D-12, 1.9D-12, -6.7D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.300432 5 Br d 2 295 -0.300432 7 Br d 2 + 151 0.291457 4 Br d 2 197 -0.291303 5 Br d 0 + 293 0.291303 7 Br d 0 343 -0.291457 8 Br d 2 + 149 0.282416 4 Br d 0 341 -0.282416 8 Br d 0 + 196 -0.266314 5 Br d -1 292 0.266314 7 Br d -1 + + Vector 152 Occ=0.000000D+00 E= 3.674901D-01 Symmetry=eu + MO Center= -7.0D-13, -4.1D-12, -3.2D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.392514 3 Br d -2 243 -0.392514 6 Br d -2 + 101 -0.331237 3 Br d 0 245 0.331237 6 Br d 0 + 100 0.217564 3 Br d -1 244 -0.217564 6 Br d -1 + 102 0.215698 3 Br d 1 246 -0.215698 6 Br d 1 + 151 0.175203 4 Br d 2 343 -0.175203 8 Br d 2 + + Vector 153 Occ=0.000000D+00 E= 3.752841D-01 Symmetry=eg + MO Center= 6.1D-12, 9.6D-13, 9.5D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.034769 1 C px 43 -1.034769 2 C px + 13 0.526135 1 C py 44 -0.526135 2 C py + 116 -0.432771 4 Br s 308 -0.432771 8 Br s + 150 -0.383208 4 Br d 1 342 -0.383208 8 Br d 1 + 131 -0.340945 4 Br pz 323 0.340945 8 Br pz + + Vector 154 Occ=0.000000D+00 E= 3.752841D-01 Symmetry=eg + MO Center= -1.5D-13, 1.5D-12, 4.6D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.034769 1 C py 44 -1.034769 2 C py + 12 -0.526135 1 C px 43 0.526135 2 C px + 68 -0.420593 3 Br s 212 -0.420593 6 Br s + 130 -0.389404 4 Br py 322 0.389404 8 Br py + 83 -0.331350 3 Br pz 227 0.331350 6 Br pz + + Vector 155 Occ=0.000000D+00 E= 4.427960D-01 Symmetry=a2g + MO Center= -5.1D-13, -2.4D-13, 3.2D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.379753 4 Br d -1 198 -0.379753 5 Br d 1 + 294 -0.379753 7 Br d 1 340 0.379753 8 Br d -1 + 100 -0.277998 3 Br d -1 102 0.277998 3 Br d 1 + 244 -0.277998 6 Br d -1 246 0.277998 6 Br d 1 + 103 -0.222970 3 Br d 2 247 -0.222970 6 Br d 2 + + Vector 156 Occ=0.000000D+00 E= 4.780822D-01 Symmetry=eg + MO Center= -5.2D-12, -2.3D-12, -8.1D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.568432 1 C px 43 -0.568432 2 C px + 9 0.562268 1 C px 40 -0.562268 2 C px + 150 0.381130 4 Br d 1 342 0.381130 8 Br d 1 + 151 -0.373335 4 Br d 2 343 -0.373335 8 Br d 2 + 99 -0.371391 3 Br d -2 243 -0.371391 6 Br d -2 + + Vector 157 Occ=0.000000D+00 E= 4.780822D-01 Symmetry=eg + MO Center= 6.5D-14, 1.9D-13, -1.7D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.568432 1 C py 44 -0.568432 2 C py + 10 0.562268 1 C py 41 -0.562268 2 C py + 199 -0.392422 5 Br d 2 295 -0.392422 7 Br d 2 + 196 -0.388222 5 Br d -1 292 -0.388222 7 Br d -1 + 99 0.345861 3 Br d -2 243 0.345861 6 Br d -2 + + Vector 158 Occ=0.000000D+00 E= 4.929530D-01 Symmetry=eu + MO Center= 9.5D-13, 2.6D-12, 7.9D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.750645 1 C px 43 0.750645 2 C px + 150 0.552535 4 Br d 1 342 -0.552535 8 Br d 1 + 116 -0.547679 4 Br s 308 0.547679 8 Br s + 9 0.476631 1 C px 40 0.476631 2 C px + 68 0.439012 3 Br s 131 0.438946 4 Br pz + + Vector 159 Occ=0.000000D+00 E= 4.929530D-01 Symmetry=eu + MO Center= -1.3D-14, -1.3D-12, 1.5D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.750645 1 C py 44 0.750645 2 C py + 196 -0.576079 5 Br d -1 292 0.576079 7 Br d -1 + 164 0.569666 5 Br s 260 -0.569666 7 Br s + 10 0.476631 1 C py 41 0.476631 2 C py + 179 -0.456568 5 Br pz 275 -0.456568 7 Br pz + + Vector 160 Occ=0.000000D+00 E= 5.173940D-01 Symmetry=eu + MO Center= 5.6D-14, 3.0D-13, 2.0D-13, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.530535 3 Br pz 227 0.530535 6 Br pz + 177 -0.491659 5 Br px 273 -0.491659 7 Br px + 198 -0.475297 5 Br d 1 294 0.475297 7 Br d 1 + 130 0.466709 4 Br py 322 0.466709 8 Br py + 148 -0.436872 4 Br d -1 340 0.436872 8 Br d -1 + + Vector 161 Occ=0.000000D+00 E= 5.173940D-01 Symmetry=eu + MO Center= -1.4D-13, -4.2D-13, 8.5D-14, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 -0.478295 5 Br pz 275 -0.478295 7 Br pz + 131 0.440618 4 Br pz 323 0.440618 8 Br pz + 100 -0.389377 3 Br d -1 244 0.389377 6 Br d -1 + 81 0.385056 3 Br px 102 0.386955 3 Br d 1 + 225 0.385056 6 Br px 246 -0.386955 6 Br d 1 + + Vector 162 Occ=0.000000D+00 E= 5.358886D-01 Symmetry=a1g + MO Center= 1.2D-12, 8.6D-14, -3.7D-11, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.153916 1 C s 35 2.153916 2 C s + 5 -1.173222 1 C s 36 -1.173222 2 C s + 99 0.418037 3 Br d -2 243 0.418037 6 Br d -2 + 151 -0.362031 4 Br d 2 199 0.362031 5 Br d 2 + 295 0.362031 7 Br d 2 343 -0.362031 8 Br d 2 + + Vector 163 Occ=0.000000D+00 E= 5.379603D-01 Symmetry=a2u + MO Center= 2.0D-12, 1.4D-13, 3.7D-11, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.476042 1 C s 35 -1.476042 2 C s + 5 -0.625341 1 C s 36 0.625341 2 C s + 99 0.461275 3 Br d -2 243 -0.461275 6 Br d -2 + 151 -0.399476 4 Br d 2 199 0.399476 5 Br d 2 + 295 -0.399476 7 Br d 2 343 0.399476 8 Br d 2 + + Vector 164 Occ=0.000000D+00 E= 5.621941D-01 Symmetry=a1u + MO Center= -3.5D-13, 9.6D-14, -1.5D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.612563 4 Br py 177 0.612563 5 Br px + 273 0.612563 7 Br px 322 0.612563 8 Br py + 103 -0.499659 3 Br d 2 247 0.499659 6 Br d 2 + 81 -0.448427 3 Br px 82 -0.448427 3 Br py + 225 -0.448427 6 Br px 226 -0.448427 6 Br py + + Vector 165 Occ=0.000000D+00 E= 5.822297D-01 Symmetry=eg + MO Center= 3.4D-13, 2.7D-13, -2.3D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.940843 3 Br pz 227 -0.940843 6 Br pz + 131 -0.719015 4 Br pz 323 0.719015 8 Br pz + 177 0.587041 5 Br px 273 -0.587041 7 Br px + 81 0.523147 3 Br px 129 0.520562 4 Br px + 225 -0.523147 6 Br px 321 -0.520562 8 Br px + + Vector 166 Occ=0.000000D+00 E= 5.822297D-01 Symmetry=eg + MO Center= 3.3D-13, -1.6D-13, -1.7D-13, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.958319 5 Br pz 275 -0.958319 7 Br pz + 131 -0.671269 4 Br pz 323 0.671269 8 Br pz + 82 0.564020 3 Br py 130 0.566605 4 Br py + 226 -0.564020 6 Br py 322 -0.566605 8 Br py + 197 -0.504324 5 Br d 0 293 -0.504324 7 Br d 0 + + Vector 167 Occ=0.000000D+00 E= 6.002799D-01 Symmetry=a2g + MO Center= 8.2D-14, 7.2D-15, 1.7D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.909786 4 Br py 177 0.909786 5 Br px + 273 -0.909786 7 Br px 322 -0.909786 8 Br py + 81 -0.666009 3 Br px 82 -0.666009 3 Br py + 225 0.666009 6 Br px 226 0.666009 6 Br py + 103 -0.486176 3 Br d 2 247 -0.486176 6 Br d 2 + + Vector 168 Occ=0.000000D+00 E= 6.649164D-01 Symmetry=a2u + MO Center= 4.8D-13, 1.3D-13, -2.3D-12, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 18.639154 1 C s 36 -18.639154 2 C s + 14 -11.109832 1 C pz 45 -11.109832 2 C pz + 83 0.897500 3 Br pz 131 0.897500 4 Br pz + 179 0.897500 5 Br pz 227 0.897500 6 Br pz + 275 0.897500 7 Br pz 323 0.897500 8 Br pz + + Vector 169 Occ=0.000000D+00 E= 7.101355D-01 Symmetry=eu + MO Center= 4.6D-13, 2.8D-13, 6.4D-13, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.436120 1 C px 43 2.436120 2 C px + 9 -0.824827 1 C px 40 -0.824827 2 C px + 116 -0.774889 4 Br s 308 0.774889 8 Br s + 68 0.749072 3 Br s 212 -0.749072 6 Br s + 177 -0.602414 5 Br px 273 -0.602414 7 Br px + + Vector 170 Occ=0.000000D+00 E= 7.101355D-01 Symmetry=eu + MO Center= -3.8D-13, -1.5D-12, -3.1D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.436120 1 C py 44 2.436120 2 C py + 164 0.879860 5 Br s 260 -0.879860 7 Br s + 10 -0.824827 1 C py 41 -0.824827 2 C py + 197 0.636390 5 Br d 0 293 -0.636390 7 Br d 0 + 12 0.576742 1 C px 43 0.576742 2 C px + + Vector 171 Occ=0.000000D+00 E= 7.214400D-01 Symmetry=a2u + MO Center= 9.3D-12, 4.8D-11, -3.0D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 16.361088 1 C s 36 -16.361088 2 C s + 4 -3.888150 1 C s 35 3.888150 2 C s + 14 -3.780650 1 C pz 45 -3.780650 2 C pz + 68 -1.333530 3 Br s 116 -1.333530 4 Br s + 164 -1.333530 5 Br s 212 1.333530 6 Br s + + Vector 172 Occ=0.000000D+00 E= 7.246097D-01 Symmetry=eg + MO Center= 2.1D-11, -2.3D-11, 1.2D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 6.149557 1 C py 44 -6.149557 2 C py + 12 -5.173677 1 C px 43 5.173677 2 C px + 68 -2.871293 3 Br s 212 -2.871293 6 Br s + 164 1.649952 5 Br s 260 1.649952 7 Br s + 116 1.221340 4 Br s 308 1.221340 8 Br s + + Vector 173 Occ=0.000000D+00 E= 7.246097D-01 Symmetry=eg + MO Center= -2.9D-11, -2.4D-11, 2.0D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.149557 1 C px 43 -6.149557 2 C px + 13 5.173677 1 C py 44 -5.173677 2 C py + 116 -2.610342 4 Br s 308 -2.610342 8 Br s + 164 2.362883 5 Br s 260 2.362883 7 Br s + 126 0.866789 4 Br px 318 -0.866789 8 Br px + + Vector 174 Occ=0.000000D+00 E= 7.373212D-01 Symmetry=a1g + MO Center= 3.7D-13, 4.7D-13, 5.3D-12, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.207808 1 C pz 45 -5.207808 2 C pz + 4 1.947311 1 C s 35 1.947311 2 C s + 83 -0.897049 3 Br pz 131 -0.897049 4 Br pz + 179 -0.897049 5 Br pz 227 0.897049 6 Br pz + 275 0.897049 7 Br pz 323 0.897049 8 Br pz + + Vector 175 Occ=0.000000D+00 E= 8.114342D-01 Symmetry=eg + MO Center= 4.4D-13, 1.7D-14, 8.4D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -2.791418 1 C py 44 2.791418 2 C py + 12 2.594720 1 C px 43 -2.594720 2 C px + 68 1.541728 3 Br s 212 1.541728 6 Br s + 164 -0.819624 5 Br s 260 -0.819624 7 Br s + 20 -0.720954 1 C d -2 51 -0.720954 2 C d -2 + + Vector 176 Occ=0.000000D+00 E= 8.114342D-01 Symmetry=eg + MO Center= -7.5D-14, -5.2D-14, 8.1D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.791418 1 C px 43 -2.791418 2 C px + 13 2.594720 1 C py 44 -2.594720 2 C py + 116 -1.363327 4 Br s 308 -1.363327 8 Br s + 164 1.307024 5 Br s 260 1.307024 7 Br s + 24 -0.720954 1 C d 2 55 -0.720954 2 C d 2 + + Vector 177 Occ=0.000000D+00 E= 8.372458D-01 Symmetry=eu + MO Center= 2.2D-13, 1.5D-13, 1.3D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.057053 1 C py 44 1.057053 2 C py + 21 0.624368 1 C d -1 52 -0.624368 2 C d -1 + 12 -0.477801 1 C px 43 -0.477801 2 C px + 130 -0.448837 4 Br py 322 -0.448837 8 Br py + 147 0.409741 4 Br d -2 339 -0.409741 8 Br d -2 + + Vector 178 Occ=0.000000D+00 E= 8.372458D-01 Symmetry=eu + MO Center= -2.1D-13, 1.7D-14, -2.8D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.057053 1 C px 43 1.057053 2 C px + 23 -0.624368 1 C d 1 54 0.624368 2 C d 1 + 13 0.477801 1 C py 44 0.477801 2 C py + 126 0.469410 4 Br px 318 0.469410 8 Br px + 103 -0.440548 3 Br d 2 247 0.440548 6 Br d 2 + + Vector 179 Occ=0.000000D+00 E= 8.635869D-01 Symmetry=a1g + MO Center= 2.0D-14, 2.5D-14, -4.3D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.362415 1 C s 14 1.356161 1 C pz + 35 1.362415 2 C s 45 -1.356161 2 C pz + 22 -0.948576 1 C d 0 53 -0.948576 2 C d 0 + 68 -0.677769 3 Br s 116 -0.677769 4 Br s + 164 -0.677769 5 Br s 212 -0.677769 6 Br s + + Vector 180 Occ=0.000000D+00 E= 9.122421D-01 Symmetry=eu + MO Center= -5.7D-13, -4.7D-14, 7.5D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.944940 1 C d -2 51 -0.944940 2 C d -2 + 78 0.468968 3 Br px 222 0.468968 6 Br px + 79 -0.454226 3 Br py 223 -0.454226 6 Br py + 67 0.438307 3 Br s 211 -0.438307 6 Br s + 126 0.386439 4 Br px 318 0.386439 8 Br px + + Vector 181 Occ=0.000000D+00 E= 9.122421D-01 Symmetry=eu + MO Center= -3.2D-13, -3.9D-13, -3.2D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.944940 1 C d 2 55 -0.944940 2 C d 2 + 175 0.555583 5 Br py 271 0.555583 7 Br py + 126 0.501874 4 Br px 318 0.501874 8 Br px + 163 0.396627 5 Br s 259 -0.396627 7 Br s + 115 -0.362542 4 Br s 307 0.362542 8 Br s + + Vector 182 Occ=0.000000D+00 E= 9.292679D-01 Symmetry=eg + MO Center= -9.6D-13, 8.0D-14, -1.1D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.105703 4 Br s 308 2.105703 8 Br s + 12 -1.832000 1 C px 43 1.832000 2 C px + 68 -1.820563 3 Br s 212 -1.820563 6 Br s + 115 -1.418557 4 Br s 307 -1.418557 8 Br s + 67 1.226466 3 Br s 211 1.226466 6 Br s + + Vector 183 Occ=0.000000D+00 E= 9.292679D-01 Symmetry=eg + MO Center= 5.2D-13, 7.9D-13, 1.9D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 2.266831 5 Br s 260 2.266831 7 Br s + 13 1.832000 1 C py 44 -1.832000 2 C py + 163 -1.527105 5 Br s 259 -1.527105 7 Br s + 68 -1.380353 3 Br s 212 -1.380353 6 Br s + 67 0.929908 3 Br s 211 0.929908 6 Br s + + Vector 184 Occ=0.000000D+00 E= 9.718108D-01 Symmetry=a2u + MO Center= 4.4D-14, 6.2D-14, 5.4D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.946579 1 C s 36 -3.946579 2 C s + 4 3.162413 1 C s 35 -3.162413 2 C s + 11 -2.828323 1 C pz 42 -2.828323 2 C pz + 14 -2.518259 1 C pz 45 -2.518259 2 C pz + 22 2.178140 1 C d 0 53 -2.178140 2 C d 0 + + Vector 185 Occ=0.000000D+00 E= 1.003289D+00 Symmetry=a2u + MO Center= 1.2D-12, -4.7D-13, -4.3D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.028427 1 C s 36 -9.028427 2 C s + 68 -3.127978 3 Br s 116 -3.127978 4 Br s + 164 -3.127978 5 Br s 212 3.127978 6 Br s + 260 3.127978 7 Br s 308 3.127978 8 Br s + 67 1.618334 3 Br s 115 1.618334 4 Br s + + Vector 186 Occ=0.000000D+00 E= 1.047166D+00 Symmetry=a1g + MO Center= 2.1D-12, 2.9D-12, -1.3D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.594571 1 C s 36 4.594571 2 C s + 68 -2.499217 3 Br s 116 -2.499217 4 Br s + 164 -2.499217 5 Br s 212 -2.499217 6 Br s + 260 -2.499217 7 Br s 308 -2.499217 8 Br s + 67 1.470566 3 Br s 115 1.470566 4 Br s + + Vector 187 Occ=0.000000D+00 E= 1.063507D+00 Symmetry=eu + MO Center= 3.4D-13, -1.7D-13, 1.7D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 4.615896 3 Br s 212 -4.615896 6 Br s + 12 2.713239 1 C px 43 2.713239 2 C px + 116 -2.502275 4 Br s 308 2.502275 8 Br s + 13 -2.461674 1 C py 44 -2.461674 2 C py + 67 -2.253694 3 Br s 211 2.253694 6 Br s + + Vector 188 Occ=0.000000D+00 E= 1.063507D+00 Symmetry=eu + MO Center= -2.2D-12, -4.0D-12, 1.8D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -4.109678 5 Br s 260 4.109678 7 Br s + 116 3.885288 4 Br s 308 -3.885288 8 Br s + 13 -2.713239 1 C py 44 -2.713239 2 C py + 12 -2.461674 1 C px 43 -2.461674 2 C px + 163 2.006535 5 Br s 259 -2.006535 7 Br s + + Vector 189 Occ=0.000000D+00 E= 1.083618D+00 Symmetry=eg + MO Center= 3.7D-13, 6.2D-14, 2.0D-13, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.049308 1 C px 43 -3.049308 2 C px + 68 2.594011 3 Br s 116 -2.585816 4 Br s + 212 2.594011 6 Br s 308 -2.585816 8 Br s + 67 -1.178035 3 Br s 211 -1.178035 6 Br s + 23 -1.170211 1 C d 1 54 -1.170211 2 C d 1 + + Vector 190 Occ=0.000000D+00 E= 1.083618D+00 Symmetry=eg + MO Center= -2.6D-13, 1.3D-12, -1.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.049308 1 C py 44 -3.049308 2 C py + 164 2.990574 5 Br s 260 2.990574 7 Br s + 116 -1.502384 4 Br s 308 -1.502384 8 Br s + 68 -1.488190 3 Br s 212 -1.488190 6 Br s + 163 -1.358129 5 Br s 259 -1.358129 7 Br s + + Vector 191 Occ=0.000000D+00 E= 1.249419D+00 Symmetry=a1g + MO Center= -6.7D-13, -8.0D-14, -7.9D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.010067 1 C s 36 1.010067 2 C s + 68 -0.771822 3 Br s 116 -0.771822 4 Br s + 164 -0.771822 5 Br s 212 -0.771822 6 Br s + 260 -0.771822 7 Br s 308 -0.771822 8 Br s + 4 0.717568 1 C s 35 0.717568 2 C s + + Vector 192 Occ=0.000000D+00 E= 1.271034D+00 Symmetry=eg + MO Center= -6.6D-13, -1.8D-12, -1.0D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.623178 3 Br s 212 0.623178 6 Br s + 9 0.549175 1 C px 40 -0.549175 2 C px + 10 -0.514739 1 C py 41 0.514739 2 C py + 193 0.494251 5 Br d 1 289 0.494251 7 Br d 1 + 143 0.486043 4 Br d -1 335 0.486043 8 Br d -1 + + Vector 193 Occ=0.000000D+00 E= 1.271034D+00 Symmetry=eg + MO Center= -1.7D-12, -5.2D-13, -1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.549175 1 C py 41 -0.549175 2 C py + 164 0.549773 5 Br s 260 0.549773 7 Br s + 116 -0.529602 4 Br s 308 -0.529602 8 Br s + 9 0.514739 1 C px 40 -0.514739 2 C px + 191 0.507039 5 Br d -1 287 0.507039 7 Br d -1 + + Vector 194 Occ=0.000000D+00 E= 1.282106D+00 Symmetry=a2u + MO Center= -1.5D-12, 6.4D-13, 8.9D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.510045 1 C s 35 -2.510045 2 C s + 5 -1.339983 1 C s 36 1.339983 2 C s + 11 -1.242720 1 C pz 42 -1.242720 2 C pz + 14 0.719669 1 C pz 45 0.719669 2 C pz + 22 0.619725 1 C d 0 53 -0.619725 2 C d 0 + + Vector 195 Occ=0.000000D+00 E= 1.282137D+00 Symmetry=a1u + MO Center= -2.8D-13, 3.5D-13, -1.0D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.419500 3 Br d 2 242 -0.419500 6 Br d 2 + 143 0.378347 4 Br d -1 193 -0.378347 5 Br d 1 + 289 0.378347 7 Br d 1 335 -0.378347 8 Br d -1 + 142 0.363298 4 Br d -2 190 -0.363298 5 Br d -2 + 286 0.363298 7 Br d -2 334 -0.363298 8 Br d -2 + + Vector 196 Occ=0.000000D+00 E= 1.300288D+00 Symmetry=eu + MO Center= -5.6D-13, -1.8D-15, -5.2D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.721382 5 Br s 260 -0.721382 7 Br s + 13 0.696175 1 C py 44 0.696175 2 C py + 116 -0.680598 4 Br s 308 0.680598 8 Br s + 12 0.629385 1 C px 43 0.629385 2 C px + 192 -0.455362 5 Br d 0 288 0.455362 7 Br d 0 + + Vector 197 Occ=0.000000D+00 E= 1.300288D+00 Symmetry=eu + MO Center= -1.8D-13, -8.4D-14, -4.8D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.809433 3 Br s 212 -0.809433 6 Br s + 12 0.696175 1 C px 43 0.696175 2 C px + 13 -0.629385 1 C py 44 -0.629385 2 C py + 96 -0.510943 3 Br d 0 240 0.510943 6 Br d 0 + 116 -0.440037 4 Br s 308 0.440037 8 Br s + + Vector 198 Occ=0.000000D+00 E= 1.302613D+00 Symmetry=eu + MO Center= -4.4D-11, -3.9D-11, -3.8D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.882056 3 Br s 212 -0.882056 6 Br s + 9 0.559840 1 C px 40 0.559840 2 C px + 10 -0.506127 1 C py 41 -0.506127 2 C py + 116 -0.479519 4 Br s 308 0.479519 8 Br s + 190 0.422953 5 Br d -2 286 -0.422953 7 Br d -2 + + Vector 199 Occ=0.000000D+00 E= 1.302613D+00 Symmetry=eu + MO Center= -1.2D-10, -4.6D-11, -4.9D-11, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -0.786106 5 Br s 260 0.786106 7 Br s + 116 0.741660 4 Br s 308 -0.741660 8 Br s + 10 -0.559840 1 C py 41 -0.559840 2 C py + 9 -0.506127 1 C px 40 -0.506127 2 C px + 196 0.476785 5 Br d -1 292 -0.476785 7 Br d -1 + + Vector 200 Occ=0.000000D+00 E= 1.302621D+00 Symmetry=eg + MO Center= 1.1D-10, 7.0D-11, 5.7D-11, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.787841 1 C px 43 -0.787841 2 C px + 68 0.669201 3 Br s 212 0.669201 6 Br s + 94 -0.555577 3 Br d -2 238 -0.555577 6 Br d -2 + 116 -0.491330 4 Br s 308 -0.491330 8 Br s + 13 -0.452429 1 C py 44 0.452429 2 C py + + Vector 201 Occ=0.000000D+00 E= 1.302621D+00 Symmetry=eg + MO Center= 5.6D-11, 1.5D-11, 3.8D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.787841 1 C py 44 -0.787841 2 C py + 164 0.670033 5 Br s 260 0.670033 7 Br s + 116 -0.489058 4 Br s 308 -0.489058 8 Br s + 194 -0.474224 5 Br d 2 290 -0.474224 7 Br d 2 + 12 0.452429 1 C px 43 -0.452429 2 C px + + Vector 202 Occ=0.000000D+00 E= 1.324143D+00 Symmetry=a2g + MO Center= 6.4D-13, 1.0D-13, 1.0D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.545319 3 Br d 2 242 0.545319 6 Br d 2 + 103 -0.513146 3 Br d 2 247 -0.513146 6 Br d 2 + 142 0.472260 4 Br d -2 190 -0.472260 5 Br d -2 + 286 -0.472260 7 Br d -2 334 0.472260 8 Br d -2 + 147 -0.444398 4 Br d -2 195 0.444398 5 Br d -2 + + Vector 203 Occ=0.000000D+00 E= 1.326224D+00 Symmetry=a1g + MO Center= -1.1D-14, -6.5D-14, -3.7D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.267842 1 C s 5 -1.262481 1 C s + 35 1.267842 2 C s 36 -1.262481 2 C s + 3 -0.658613 1 C s 34 -0.658613 2 C s + 68 0.463989 3 Br s 116 0.463989 4 Br s + 164 0.463989 5 Br s 212 0.463989 6 Br s + + Vector 204 Occ=0.000000D+00 E= 1.333434D+00 Symmetry=eg + MO Center= -1.3D-12, -5.5D-13, 6.9D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.691224 1 C px 43 -0.691224 2 C px + 68 0.668283 3 Br s 212 0.668283 6 Br s + 116 -0.465432 4 Br s 308 -0.465432 8 Br s + 9 0.456807 1 C px 40 -0.456807 2 C px + 13 -0.435602 1 C py 44 0.435602 2 C py + + Vector 205 Occ=0.000000D+00 E= 1.333434D+00 Symmetry=eg + MO Center= -1.3D-12, 1.0D-13, 6.2D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.691224 1 C py 44 -0.691224 2 C py + 164 0.654551 5 Br s 260 0.654551 7 Br s + 116 -0.502950 4 Br s 308 -0.502950 8 Br s + 10 0.456807 1 C py 41 -0.456807 2 C py + 12 0.435602 1 C px 43 -0.435602 2 C px + + Vector 206 Occ=0.000000D+00 E= 1.343057D+00 Symmetry=a1g + MO Center= -1.1D-12, -3.3D-13, -5.5D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.478881 3 Br d 0 144 -0.478881 4 Br d 0 + 192 -0.478881 5 Br d 0 240 -0.478881 6 Br d 0 + 288 -0.478881 7 Br d 0 336 -0.478881 8 Br d 0 + 5 0.470053 1 C s 36 0.470053 2 C s + 14 0.397787 1 C pz 45 -0.397787 2 C pz + + Vector 207 Occ=0.000000D+00 E= 1.347743D+00 Symmetry=eg + MO Center= -4.5D-12, 5.2D-13, -1.9D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.651019 1 C px 43 -0.651019 2 C px + 68 0.481063 3 Br s 212 0.481063 6 Br s + 116 -0.451389 4 Br s 308 -0.451389 8 Br s + 190 0.436903 5 Br d -2 286 0.436903 7 Br d -2 + 195 -0.370278 5 Br d -2 291 -0.370278 7 Br d -2 + + Vector 208 Occ=0.000000D+00 E= 1.347743D+00 Symmetry=eg + MO Center= -1.8D-12, -4.5D-12, -9.2D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.651019 1 C py 44 -0.651019 2 C py + 164 0.538351 5 Br s 260 0.538351 7 Br s + 98 0.442704 3 Br d 2 242 0.442704 6 Br d 2 + 192 -0.395049 5 Br d 0 288 -0.395049 7 Br d 0 + 103 -0.376252 3 Br d 2 247 -0.376252 6 Br d 2 + + Vector 209 Occ=0.000000D+00 E= 1.349079D+00 Symmetry=a2u + MO Center= 6.6D-12, 4.0D-12, 1.3D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.220795 1 C s 36 -3.220795 2 C s + 4 1.794446 1 C s 35 -1.794446 2 C s + 3 -1.030250 1 C s 34 1.030250 2 C s + 68 -0.984657 3 Br s 116 -0.984657 4 Br s + 164 -0.984657 5 Br s 212 0.984657 6 Br s + + Vector 210 Occ=0.000000D+00 E= 1.356983D+00 Symmetry=a1u + MO Center= 2.1D-12, 5.7D-13, -1.5D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.503652 4 Br d -1 193 -0.503652 5 Br d 1 + 289 0.503652 7 Br d 1 335 -0.503652 8 Br d -1 + 98 -0.392345 3 Br d 2 242 0.392345 6 Br d 2 + 95 -0.368699 3 Br d -1 97 0.368699 3 Br d 1 + 239 0.368699 6 Br d -1 241 -0.368699 6 Br d 1 + + Vector 211 Occ=0.000000D+00 E= 1.369241D+00 Symmetry=eu + MO Center= 1.4D-12, 8.8D-13, 2.1D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 -0.523186 5 Br d 0 288 0.523186 7 Br d 0 + 144 0.493608 4 Br d 0 336 -0.493608 8 Br d 0 + 194 0.392909 5 Br d 2 290 -0.392909 7 Br d 2 + 146 0.383331 4 Br d 2 338 -0.383331 8 Br d 2 + 197 0.379427 5 Br d 0 293 -0.379427 7 Br d 0 + + Vector 212 Occ=0.000000D+00 E= 1.369241D+00 Symmetry=eu + MO Center= -9.1D-14, -5.2D-13, 1.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.587046 3 Br d 0 240 -0.587046 6 Br d 0 + 94 -0.442992 3 Br d -2 238 0.442992 6 Br d -2 + 101 -0.425740 3 Br d 0 245 0.425740 6 Br d 0 + 99 0.333119 3 Br d -2 243 -0.333119 6 Br d -2 + 144 -0.319138 4 Br d 0 336 0.319138 8 Br d 0 + + Vector 213 Occ=0.000000D+00 E= 1.375261D+00 Symmetry=a2g + MO Center= -7.3D-12, -1.9D-12, 1.9D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.514876 4 Br d -1 193 -0.514876 5 Br d 1 + 289 -0.514876 7 Br d 1 335 0.514876 8 Br d -1 + 148 -0.401286 4 Br d -1 198 0.401286 5 Br d 1 + 294 0.401286 7 Br d 1 340 -0.401286 8 Br d -1 + 95 -0.376916 3 Br d -1 97 0.376916 3 Br d 1 + + Vector 214 Occ=0.000000D+00 E= 1.382213D+00 Symmetry=eu + MO Center= 5.6D-12, 5.5D-12, 3.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.678177 5 Br d 1 289 -0.678177 7 Br d 1 + 143 0.638618 4 Br d -1 335 -0.638618 8 Br d -1 + 198 -0.518980 5 Br d 1 294 0.518980 7 Br d 1 + 148 -0.488075 4 Br d -1 340 0.488075 8 Br d -1 + 12 0.275838 1 C px 43 0.275838 2 C px + + Vector 215 Occ=0.000000D+00 E= 1.382213D+00 Symmetry=eu + MO Center= 3.9D-12, -2.9D-12, -8.9D-15, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.562571 3 Br d -1 239 -0.562571 6 Br d -1 + 97 -0.559609 3 Br d 1 241 0.559609 6 Br d 1 + 100 -0.433377 3 Br d -1 244 0.433377 6 Br d -1 + 102 0.429571 3 Br d 1 246 -0.429571 6 Br d 1 + 143 0.425723 4 Br d -1 335 -0.425723 8 Br d -1 + + Vector 216 Occ=0.000000D+00 E= 1.421115D+00 Symmetry=eg + MO Center= -2.6D-14, -3.7D-14, 4.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.263492 1 C px 43 -1.263492 2 C px + 13 -0.691261 1 C py 44 0.691261 2 C py + 96 0.512829 3 Br d 0 240 0.512829 6 Br d 0 + 101 -0.399035 3 Br d 0 245 -0.399035 6 Br d 0 + 68 0.396638 3 Br s 212 0.396638 6 Br s + + Vector 217 Occ=0.000000D+00 E= 1.421115D+00 Symmetry=eg + MO Center= -9.6D-14, 3.8D-14, 4.3D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.263492 1 C py 44 -1.263492 2 C py + 12 0.691261 1 C px 43 -0.691261 2 C px + 192 0.519185 5 Br d 0 288 0.519185 7 Br d 0 + 197 -0.403981 5 Br d 0 293 -0.403981 7 Br d 0 + 164 0.401554 5 Br s 260 0.401554 7 Br s + + Vector 218 Occ=0.000000D+00 E= 1.446660D+00 Symmetry=a1u + MO Center= 9.5D-14, -2.7D-14, 2.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.278459 3 Br f 2 253 0.278459 6 Br f 2 + 153 0.241152 4 Br f -2 201 -0.241152 5 Br f -2 + 297 -0.241152 7 Br f -2 345 0.241152 8 Br f -2 + 154 0.218816 4 Br f -1 204 -0.218816 5 Br f 1 + 300 -0.218816 7 Br f 1 346 0.218816 8 Br f -1 + + Vector 219 Occ=0.000000D+00 E= 1.456907D+00 Symmetry=eu + MO Center= -5.6D-13, -4.6D-13, -5.3D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.691811 1 C px 43 0.691811 2 C px + 13 -0.625439 1 C py 44 -0.625439 2 C py + 68 0.579069 3 Br s 212 -0.579069 6 Br s + 146 -0.340945 4 Br d 2 338 0.340945 8 Br d 2 + 94 -0.329752 3 Br d -2 238 0.329752 6 Br d -2 + + Vector 220 Occ=0.000000D+00 E= 1.456907D+00 Symmetry=eu + MO Center= -5.2D-13, 1.9D-13, -4.2D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.691811 1 C py 44 0.691811 2 C py + 12 0.625439 1 C px 43 0.625439 2 C px + 164 0.516077 5 Br s 260 -0.516077 7 Br s + 116 -0.486899 4 Br s 308 0.486899 8 Br s + 98 0.441698 3 Br d 2 242 -0.441698 6 Br d 2 + + Vector 221 Occ=0.000000D+00 E= 1.462749D+00 Symmetry=a2u + MO Center= -1.2D-12, -2.3D-13, -9.7D-14, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.570344 1 C s 36 -3.570344 2 C s + 14 -2.196413 1 C pz 45 -2.196413 2 C pz + 4 1.853108 1 C s 35 -1.853108 2 C s + 11 -1.301049 1 C pz 42 -1.301049 2 C pz + 3 -0.633877 1 C s 22 0.631864 1 C d 0 + + Vector 222 Occ=0.000000D+00 E= 1.494100D+00 Symmetry=a1g + MO Center= -8.8D-13, -2.0D-13, -2.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.025863 1 C pz 45 -2.025863 2 C pz + 4 2.001134 1 C s 35 2.001134 2 C s + 5 -0.966479 1 C s 36 -0.966479 2 C s + 3 -0.805213 1 C s 34 -0.805213 2 C s + 145 0.489108 4 Br d 1 150 -0.488062 4 Br d 1 + + Vector 223 Occ=0.000000D+00 E= 1.499330D+00 Symmetry=eg + MO Center= -2.2D-12, 3.5D-13, -3.0D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.603605 1 C px 43 -0.603605 2 C px + 13 0.350164 1 C py 44 -0.350164 2 C py + 157 0.322064 4 Br f 2 349 -0.322064 8 Br f 2 + 205 0.271742 5 Br f 2 301 -0.271742 7 Br f 2 + 155 0.257488 4 Br f 0 347 -0.257488 8 Br f 0 + + Vector 224 Occ=0.000000D+00 E= 1.499330D+00 Symmetry=eg + MO Center= -2.8D-13, -1.4D-12, 6.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.603605 1 C py 44 -0.603605 2 C py + 12 -0.350164 1 C px 43 0.350164 2 C px + 105 -0.351572 3 Br f -2 249 0.351572 6 Br f -2 + 107 0.257774 3 Br f 0 251 -0.257774 6 Br f 0 + 201 -0.212728 5 Br f -2 297 0.212728 7 Br f -2 + + Vector 225 Occ=0.000000D+00 E= 1.509553D+00 Symmetry=eu + MO Center= 1.1D-12, -8.1D-13, 2.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.546283 1 C py 44 0.546283 2 C py + 12 0.493867 1 C px 43 0.493867 2 C px + 10 -0.291361 1 C py 41 -0.291361 2 C py + 164 0.292778 5 Br s 260 -0.292778 7 Br s + 203 -0.290009 5 Br f 0 299 -0.290009 7 Br f 0 + + Vector 226 Occ=0.000000D+00 E= 1.509553D+00 Symmetry=eu + MO Center= -6.3D-13, 1.0D-12, 8.5D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.546283 1 C px 43 0.546283 2 C px + 13 -0.493867 1 C py 44 -0.493867 2 C py + 68 0.328513 3 Br s 212 -0.328513 6 Br s + 107 -0.325406 3 Br f 0 251 -0.325406 6 Br f 0 + 9 -0.291361 1 C px 40 -0.291361 2 C px + + Vector 227 Occ=0.000000D+00 E= 1.517630D+00 Symmetry=a2g + MO Center= 1.1D-12, 2.6D-13, -2.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.292724 3 Br f 2 253 -0.292724 6 Br f 2 + 153 0.253506 4 Br f -2 201 -0.253506 5 Br f -2 + 297 0.253506 7 Br f -2 345 -0.253506 8 Br f -2 + 154 -0.250913 4 Br f -1 204 0.250913 5 Br f 1 + 300 -0.250913 7 Br f 1 346 0.250913 8 Br f -1 + + Vector 228 Occ=0.000000D+00 E= 1.521513D+00 Symmetry=a1g + MO Center= 1.1D-12, 3.4D-13, -2.8D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.185355 1 C s 35 3.185355 2 C s + 3 -1.767001 1 C s 34 -1.767001 2 C s + 5 -1.438154 1 C s 36 -1.438154 2 C s + 11 0.331886 1 C pz 42 -0.331886 2 C pz + 123 0.294499 4 Br px 172 -0.294499 5 Br py + + Vector 229 Occ=0.000000D+00 E= 1.526515D+00 Symmetry=a2u + MO Center= 1.5D-13, 7.0D-14, 2.8D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.365414 1 C s 36 -7.365414 2 C s + 14 -6.148951 1 C pz 45 -6.148951 2 C pz + 4 2.339008 1 C s 35 -2.339008 2 C s + 11 -1.236947 1 C pz 42 -1.236947 2 C pz + 22 0.824218 1 C d 0 53 -0.824218 2 C d 0 + + Vector 230 Occ=0.000000D+00 E= 1.537878D+00 Symmetry=a1u + MO Center= -2.2D-12, -8.6D-13, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.312333 4 Br py 174 0.312333 5 Br px + 270 0.312333 7 Br px 319 0.312333 8 Br py + 124 -0.277744 4 Br py 171 -0.277744 5 Br px + 267 -0.277744 7 Br px 316 -0.277744 8 Br py + 154 -0.239693 4 Br f -1 204 0.239693 5 Br f 1 + + Vector 231 Occ=0.000000D+00 E= 1.542344D+00 Symmetry=eu + MO Center= -1.0D-12, 2.9D-13, -3.1D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.956342 1 C px 43 0.956342 2 C px + 13 -0.864590 1 C py 44 -0.864590 2 C py + 68 0.635522 3 Br s 212 -0.635522 6 Br s + 78 0.489529 3 Br px 222 0.489529 6 Br px + 79 -0.455859 3 Br py 126 0.453862 4 Br px + + Vector 232 Occ=0.000000D+00 E= 1.542344D+00 Symmetry=eu + MO Center= 5.2D-13, -6.9D-13, -2.6D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.956342 1 C py 44 0.956342 2 C py + 12 0.864590 1 C px 43 0.864590 2 C px + 164 0.566390 5 Br s 260 -0.566390 7 Br s + 116 -0.534367 4 Br s 308 0.534367 8 Br s + 175 0.519661 5 Br py 271 0.519661 7 Br py + + Vector 233 Occ=0.000000D+00 E= 1.547174D+00 Symmetry=eg + MO Center= -2.9D-12, -1.0D-13, -3.8D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.694642 1 C px 43 -0.694642 2 C px + 128 0.367639 4 Br pz 320 -0.367639 8 Br pz + 174 0.348772 5 Br px 270 -0.348772 7 Br px + 171 -0.328630 5 Br px 267 0.328630 7 Br px + 76 -0.321733 3 Br py 79 0.321509 3 Br py + + Vector 234 Occ=0.000000D+00 E= 1.547174D+00 Symmetry=eg + MO Center= 4.9D-12, 9.2D-13, 2.8D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.694642 1 C py 44 -0.694642 2 C py + 127 0.452327 4 Br py 319 -0.452327 8 Br py + 124 -0.437859 4 Br py 316 0.437859 8 Br py + 80 0.347164 3 Br pz 224 -0.347164 6 Br pz + 12 -0.307794 1 C px 43 0.307794 2 C px + + Vector 235 Occ=0.000000D+00 E= 1.556659D+00 Symmetry=eu + MO Center= 2.1D-12, -1.0D-12, 3.7D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.288799 3 Br py 223 0.288799 6 Br py + 127 0.274879 4 Br py 319 0.274879 8 Br py + 76 -0.270728 3 Br py 220 -0.270728 6 Br py + 78 0.266281 3 Br px 222 0.266281 6 Br px + 13 0.256110 1 C py 44 0.256110 2 C py + + Vector 236 Occ=0.000000D+00 E= 1.556659D+00 Symmetry=eu + MO Center= 1.9D-13, 2.0D-12, 2.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.300559 5 Br px 270 -0.300559 7 Br px + 171 0.288679 5 Br px 267 0.288679 7 Br px + 107 0.274344 3 Br f 0 127 0.274318 4 Br py + 251 0.274344 6 Br f 0 319 0.274318 8 Br py + 124 -0.264944 4 Br py 316 -0.264944 8 Br py + + Vector 237 Occ=0.000000D+00 E= 1.567155D+00 Symmetry=a2u + MO Center= -1.1D-14, -9.8D-14, -4.5D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.063711 1 C s 36 -6.063711 2 C s + 14 -3.412390 1 C pz 45 -3.412390 2 C pz + 4 2.136125 1 C s 35 -2.136125 2 C s + 11 -1.395651 1 C pz 42 -1.395651 2 C pz + 22 0.842630 1 C d 0 53 -0.842630 2 C d 0 + + Vector 238 Occ=0.000000D+00 E= 1.583739D+00 Symmetry=a1g + MO Center= 3.9D-13, 1.1D-13, -9.4D-14, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.605775 1 C pz 45 -2.605775 2 C pz + 11 -0.647340 1 C pz 42 0.647340 2 C pz + 150 -0.558439 4 Br d 1 196 -0.558439 5 Br d -1 + 292 -0.558439 7 Br d -1 342 -0.558439 8 Br d 1 + 83 -0.482073 3 Br pz 131 -0.482073 4 Br pz + + Vector 239 Occ=0.000000D+00 E= 1.604404D+00 Symmetry=eg + MO Center= -7.7D-13, -5.6D-13, -3.5D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.010900 1 C py 44 -1.010900 2 C py + 176 0.707260 5 Br pz 272 -0.707260 7 Br pz + 173 -0.689465 5 Br pz 269 0.689465 7 Br pz + 80 -0.656957 3 Br pz 224 0.656957 6 Br pz + 77 0.640428 3 Br pz 221 -0.640428 6 Br pz + + Vector 240 Occ=0.000000D+00 E= 1.604404D+00 Symmetry=eg + MO Center= 1.8D-13, 3.2D-13, -2.6D-12, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.010900 1 C px 43 -1.010900 2 C px + 128 -0.787631 4 Br pz 320 0.787631 8 Br pz + 125 0.767814 4 Br pz 317 -0.767814 8 Br pz + 80 0.437379 3 Br pz 224 -0.437379 6 Br pz + 77 -0.426374 3 Br pz 221 0.426374 6 Br pz + + Vector 241 Occ=0.000000D+00 E= 1.607328D+00 Symmetry=eu + MO Center= 3.8D-15, -2.0D-13, 2.3D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.536293 1 C py 44 0.536293 2 C py + 12 0.484841 1 C px 43 0.484841 2 C px + 79 -0.385264 3 Br py 223 -0.385264 6 Br py + 10 -0.374209 1 C py 41 -0.374209 2 C py + 78 -0.373738 3 Br px 222 -0.373738 6 Br px + + Vector 242 Occ=0.000000D+00 E= 1.607328D+00 Symmetry=eu + MO Center= -3.0D-13, 1.1D-13, 3.7D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.536293 1 C px 43 0.536293 2 C px + 13 -0.484841 1 C py 44 -0.484841 2 C py + 174 -0.442910 5 Br px 270 -0.442910 7 Br px + 127 0.413135 4 Br py 319 0.413135 8 Br py + 171 0.387910 5 Br px 267 0.387910 7 Br px + + Vector 243 Occ=0.000000D+00 E= 1.611328D+00 Symmetry=eu + MO Center= 6.6D-13, -1.1D-12, -3.5D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 -0.890126 3 Br pz 224 -0.890126 6 Br pz + 77 0.847258 3 Br pz 221 0.847258 6 Br pz + 12 -0.570305 1 C px 43 -0.570305 2 C px + 174 0.565356 5 Br px 270 0.565356 7 Br px + 127 -0.548923 4 Br py 319 -0.548923 8 Br py + + Vector 244 Occ=0.000000D+00 E= 1.611328D+00 Symmetry=eu + MO Center= 2.4D-13, 1.0D-12, -1.9D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.793297 5 Br pz 272 0.793297 7 Br pz + 173 -0.755092 5 Br pz 269 -0.755092 7 Br pz + 128 -0.748447 4 Br pz 320 -0.748447 8 Br pz + 125 0.712402 4 Br pz 317 0.712402 8 Br pz + 13 0.570305 1 C py 44 0.570305 2 C py + + Vector 245 Occ=0.000000D+00 E= 1.638634D+00 Symmetry=a2g + MO Center= 4.1D-13, 3.3D-13, 2.3D-14, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.992663 4 Br py 174 0.992663 5 Br px + 270 -0.992663 7 Br px 319 -0.992663 8 Br py + 124 -0.827048 4 Br py 171 -0.827048 5 Br px + 267 0.827048 7 Br px 316 0.827048 8 Br py + 78 -0.726680 3 Br px 79 -0.726680 3 Br py + + Vector 246 Occ=0.000000D+00 E= 1.646706D+00 Symmetry=eg + MO Center= -6.0D-13, 2.4D-13, 5.0D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.673978 3 Br px 222 -0.673978 6 Br px + 174 0.666395 5 Br px 270 -0.666395 7 Br px + 126 0.624143 4 Br px 318 -0.624143 8 Br px + 75 -0.570699 3 Br px 219 0.570699 6 Br px + 171 -0.561359 5 Br px 267 0.561359 7 Br px + + Vector 247 Occ=0.000000D+00 E= 1.646706D+00 Symmetry=eg + MO Center= -2.1D-12, -1.3D-12, 3.9D-13, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.685535 4 Br py 319 -0.685535 8 Br py + 175 0.643282 5 Br py 271 -0.643282 7 Br py + 79 0.635699 3 Br py 223 -0.635699 6 Br py + 124 -0.584935 4 Br py 316 0.584935 8 Br py + 174 -0.542537 5 Br px 270 0.542537 7 Br px + + Vector 248 Occ=0.000000D+00 E= 1.649584D+00 Symmetry=a1u + MO Center= 1.9D-12, 7.3D-13, -7.0D-14, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.962416 4 Br py 174 0.962416 5 Br px + 270 0.962416 7 Br px 319 0.962416 8 Br py + 124 -0.825323 4 Br py 171 -0.825323 5 Br px + 267 -0.825323 7 Br px 316 -0.825323 8 Br py + 78 -0.704537 3 Br px 79 -0.704537 3 Br py + + Vector 249 Occ=0.000000D+00 E= 1.666633D+00 Symmetry=eg + MO Center= 3.3D-13, 8.9D-14, 2.5D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.428671 1 C py 44 -1.428671 2 C py + 12 -1.151825 1 C px 43 1.151825 2 C px + 80 0.937852 3 Br pz 224 -0.937852 6 Br pz + 77 -0.689541 3 Br pz 221 0.689541 6 Br pz + 83 -0.598892 3 Br pz 227 0.598892 6 Br pz + + Vector 250 Occ=0.000000D+00 E= 1.666633D+00 Symmetry=eg + MO Center= -5.0D-14, 1.0D-13, 6.4D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.428671 1 C px 43 -1.428671 2 C px + 13 1.151825 1 C py 44 -1.151825 2 C py + 128 0.862512 4 Br pz 320 -0.862512 8 Br pz + 176 -0.761896 5 Br pz 272 0.761896 7 Br pz + 125 -0.634148 4 Br pz 317 0.634148 8 Br pz + + Vector 251 Occ=0.000000D+00 E= 1.703024D+00 Symmetry=eg + MO Center= -4.3D-13, -1.9D-12, -2.7D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.994650 1 C py 44 -0.994650 2 C py + 147 0.371487 4 Br d -2 339 0.371487 8 Br d -2 + 164 0.351063 5 Br s 260 0.351063 7 Br s + 176 -0.346305 5 Br pz 272 0.346305 7 Br pz + 153 -0.336040 4 Br f -2 345 0.336040 8 Br f -2 + + Vector 252 Occ=0.000000D+00 E= 1.703024D+00 Symmetry=eg + MO Center= 1.2D-13, 2.5D-13, -8.5D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.994650 1 C px 43 -0.994650 2 C px + 116 -0.394709 4 Br s 308 -0.394709 8 Br s + 128 0.389359 4 Br pz 320 -0.389359 8 Br pz + 103 -0.367076 3 Br d 2 247 -0.367076 6 Br d 2 + 125 -0.355594 4 Br pz 317 0.355594 8 Br pz + + Vector 253 Occ=0.000000D+00 E= 1.710949D+00 Symmetry=a2g + MO Center= -4.8D-12, -1.9D-12, 2.6D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.500998 4 Br d -1 193 -0.500998 5 Br d 1 + 289 -0.500998 7 Br d 1 335 0.500998 8 Br d -1 + 148 -0.485420 4 Br d -1 198 0.485420 5 Br d 1 + 294 0.485420 7 Br d 1 340 -0.485420 8 Br d -1 + 95 -0.366756 3 Br d -1 97 0.366756 3 Br d 1 + + Vector 254 Occ=0.000000D+00 E= 1.712400D+00 Symmetry=a2u + MO Center= -6.0D-13, 1.6D-12, 1.8D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.664619 1 C s 36 -5.664619 2 C s + 14 -2.871704 1 C pz 45 -2.871704 2 C pz + 4 -1.517043 1 C s 35 1.517043 2 C s + 3 0.926965 1 C s 34 -0.926965 2 C s + 22 0.410421 1 C d 0 53 -0.410421 2 C d 0 + + Vector 255 Occ=0.000000D+00 E= 1.716299D+00 Symmetry=eu + MO Center= -4.6D-12, 1.1D-11, 2.2D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.575832 5 Br px 270 -0.575832 7 Br px + 127 0.557030 4 Br py 319 0.557030 8 Br py + 177 0.472806 5 Br px 273 0.472806 7 Br px + 130 -0.455064 4 Br py 322 -0.455064 8 Br py + 171 0.415960 5 Br px 267 0.415960 7 Br px + + Vector 256 Occ=0.000000D+00 E= 1.716299D+00 Symmetry=eu + MO Center= -1.7D-11, -2.2D-11, 1.0D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.490940 5 Br py 271 0.490940 7 Br py + 126 0.480507 4 Br px 172 -0.479801 5 Br py + 268 -0.479801 7 Br py 318 0.480507 8 Br px + 123 -0.464380 4 Br px 315 -0.464380 8 Br px + 78 -0.443345 3 Br px 222 -0.443345 6 Br px + + Vector 257 Occ=0.000000D+00 E= 1.716400D+00 Symmetry=a1g + MO Center= 2.8D-11, 1.4D-11, -4.5D-13, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.872980 1 C pz 45 -0.872980 2 C pz + 80 -0.481878 3 Br pz 128 -0.481878 4 Br pz + 176 -0.481878 5 Br pz 224 0.481878 6 Br pz + 272 0.481878 7 Br pz 320 0.481878 8 Br pz + 77 0.420077 3 Br pz 125 0.420077 4 Br pz + + Vector 258 Occ=0.000000D+00 E= 1.759099D+00 Symmetry=a2u + MO Center= 3.4D-13, 3.5D-13, 7.3D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.123304 1 C s 36 -7.123304 2 C s + 4 -3.437954 1 C s 35 3.437954 2 C s + 3 1.692171 1 C s 34 -1.692171 2 C s + 14 -1.615708 1 C pz 45 -1.615708 2 C pz + 68 -0.473484 3 Br s 116 -0.473484 4 Br s + + Vector 259 Occ=0.000000D+00 E= 1.769360D+00 Symmetry=eu + MO Center= -3.0D-13, -3.5D-14, -2.1D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 0.608501 4 Br px 318 0.608501 8 Br px + 175 0.561625 5 Br py 271 0.561625 7 Br py + 123 -0.542278 4 Br px 315 -0.542278 8 Br px + 116 -0.508245 4 Br s 150 0.509852 4 Br d 1 + 308 0.508245 8 Br s 342 -0.509852 8 Br d 1 + + Vector 260 Occ=0.000000D+00 E= 1.769360D+00 Symmetry=eu + MO Center= -9.0D-15, -1.0D-13, -4.6D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.568022 3 Br s 212 -0.568022 6 Br s + 79 -0.529695 3 Br py 223 -0.529695 6 Br py + 78 0.510657 3 Br px 222 0.510657 6 Br px + 76 0.473614 3 Br py 220 0.473614 6 Br py + 75 -0.455711 3 Br px 219 -0.455711 6 Br px + + Vector 261 Occ=0.000000D+00 E= 1.801542D+00 Symmetry=eg + MO Center= 2.4D-13, -5.0D-14, 1.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.679396 1 C px 43 -2.679396 2 C px + 13 -2.280574 1 C py 44 2.280574 2 C py + 68 1.356025 3 Br s 212 1.356025 6 Br s + 116 -0.772440 4 Br s 308 -0.772440 8 Br s + 164 -0.583585 5 Br s 260 -0.583585 7 Br s + + Vector 262 Occ=0.000000D+00 E= 1.801542D+00 Symmetry=eg + MO Center= 2.7D-13, 1.2D-13, 3.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.679396 1 C py 44 -2.679396 2 C py + 12 2.280574 1 C px 43 -2.280574 2 C px + 164 1.228869 5 Br s 260 1.228869 7 Br s + 116 -1.119834 4 Br s 308 -1.119834 8 Br s + 175 0.704811 5 Br py 271 -0.704811 7 Br py + + Vector 263 Occ=0.000000D+00 E= 1.854446D+00 Symmetry=a1g + MO Center= 8.0D-14, 2.6D-14, -1.7D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.467827 1 C pz 45 -1.467827 2 C pz + 5 0.846933 1 C s 36 0.846933 2 C s + 3 -0.671461 1 C s 34 -0.671461 2 C s + 68 -0.654478 3 Br s 116 -0.654478 4 Br s + 126 0.652463 4 Br px 164 -0.654478 5 Br s + + Vector 264 Occ=0.000000D+00 E= 1.869358D+00 Symmetry=eg + MO Center= 9.7D-14, 1.5D-14, -3.1D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.976137 1 C py 44 -4.976137 2 C py + 164 1.896967 5 Br s 260 1.896967 7 Br s + 68 -1.620634 3 Br s 212 -1.620634 6 Br s + 78 -0.751969 3 Br px 222 0.751969 6 Br px + 127 -0.665898 4 Br py 319 0.665898 8 Br py + + Vector 265 Occ=0.000000D+00 E= 1.869358D+00 Symmetry=eg + MO Center= 1.3D-13, 5.8D-14, 2.3D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.976137 1 C px 43 -4.976137 2 C px + 116 -2.030888 4 Br s 308 -2.030888 8 Br s + 68 1.254756 3 Br s 212 1.254756 6 Br s + 164 0.776133 5 Br s 260 0.776133 7 Br s + 79 -0.744421 3 Br py 223 0.744421 6 Br py + + Vector 266 Occ=0.000000D+00 E= 1.872478D+00 Symmetry=a1u + MO Center= 3.5D-13, 1.6D-13, -1.4D-11, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.693958 3 Br d 2 247 -0.693958 6 Br d 2 + 147 0.600985 4 Br d -2 195 -0.600985 5 Br d -2 + 291 0.600985 7 Br d -2 339 -0.600985 8 Br d -2 + 98 -0.591142 3 Br d 2 242 0.591142 6 Br d 2 + 142 -0.511944 4 Br d -2 190 0.511944 5 Br d -2 + + Vector 267 Occ=0.000000D+00 E= 1.878567D+00 Symmetry=a2g + MO Center= 1.7D-13, -3.9D-14, 1.4D-11, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.729922 3 Br d 2 247 0.729922 6 Br d 2 + 147 0.632131 4 Br d -2 195 -0.632131 5 Br d -2 + 291 -0.632131 7 Br d -2 339 0.632131 8 Br d -2 + 98 -0.608755 3 Br d 2 242 -0.608755 6 Br d 2 + 142 -0.527198 4 Br d -2 190 0.527198 5 Br d -2 + + Vector 268 Occ=0.000000D+00 E= 1.894473D+00 Symmetry=eu + MO Center= 1.3D-13, 6.4D-14, 1.9D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.679386 4 Br s 308 -0.679386 8 Br s + 126 -0.537537 4 Br px 164 -0.536404 5 Br s + 260 0.536404 7 Br s 318 -0.537537 8 Br px + 149 -0.526643 4 Br d 0 341 0.526643 8 Br d 0 + 123 0.481938 4 Br px 315 0.481938 8 Br px + + Vector 269 Occ=0.000000D+00 E= 1.894473D+00 Symmetry=eu + MO Center= 2.0D-13, 3.7D-14, 6.5D-14, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.701937 3 Br s 212 -0.701937 6 Br s + 101 -0.544124 3 Br d 0 245 0.544124 6 Br d 0 + 164 -0.474795 5 Br s 260 0.474795 7 Br s + 79 -0.465153 3 Br py 223 -0.465153 6 Br py + 80 -0.455978 3 Br pz 224 -0.455978 6 Br pz + + Vector 270 Occ=0.000000D+00 E= 1.940651D+00 Symmetry=a2u + MO Center= 1.3D-13, 3.9D-13, -5.0D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 13.126733 1 C s 36 -13.126733 2 C s + 4 -2.044270 1 C s 35 2.044270 2 C s + 14 -1.830649 1 C pz 45 -1.830649 2 C pz + 11 -1.611048 1 C pz 42 -1.611048 2 C pz + 68 -1.544222 3 Br s 116 -1.544222 4 Br s + + Vector 271 Occ=0.000000D+00 E= 1.980867D+00 Symmetry=eu + MO Center= 1.4D-13, 6.4D-14, 2.1D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.081711 1 C py 44 2.081711 2 C py + 68 -1.704876 3 Br s 212 1.704876 6 Br s + 164 1.554756 5 Br s 260 -1.554756 7 Br s + 80 0.911914 3 Br pz 224 0.911914 6 Br pz + 20 -0.829780 1 C d -2 51 0.829780 2 C d -2 + + Vector 272 Occ=0.000000D+00 E= 1.980867D+00 Symmetry=eu + MO Center= -3.7D-13, -6.9D-14, 3.0D-13, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.081711 1 C px 43 2.081711 2 C px + 116 -1.881949 4 Br s 308 1.881949 8 Br s + 164 1.070982 5 Br s 260 -1.070982 7 Br s + 128 1.006628 4 Br pz 320 1.006628 8 Br pz + 24 0.829780 1 C d 2 55 -0.829780 2 C d 2 + + Vector 273 Occ=0.000000D+00 E= 1.991933D+00 Symmetry=a1g + MO Center= -1.8D-15, -2.5D-14, 1.0D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.597887 1 C s 35 3.597887 2 C s + 5 -2.398118 1 C s 36 -2.398118 2 C s + 3 -1.131393 1 C s 34 -1.131393 2 C s + 11 -0.541123 1 C pz 42 0.541123 2 C pz + 68 0.503686 3 Br s 116 0.503686 4 Br s + + Vector 274 Occ=0.000000D+00 E= 1.992622D+00 Symmetry=eg + MO Center= -1.8D-13, 3.0D-14, -1.6D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.285771 1 C px 43 -1.285771 2 C px + 126 -0.783420 4 Br px 318 0.783420 8 Br px + 23 0.675181 1 C d 1 54 0.675181 2 C d 1 + 123 0.622280 4 Br px 315 -0.622280 8 Br px + 78 -0.565356 3 Br px 222 0.565356 6 Br px + + Vector 275 Occ=0.000000D+00 E= 1.992622D+00 Symmetry=eg + MO Center= 1.3D-13, -3.7D-13, -2.1D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.285771 1 C py 44 -1.285771 2 C py + 175 -0.742182 5 Br py 271 0.742182 7 Br py + 21 -0.675181 1 C d -1 52 -0.675181 2 C d -1 + 79 -0.647833 3 Br py 223 0.647833 6 Br py + 172 0.588609 5 Br py 268 -0.588609 7 Br py + + Vector 276 Occ=0.000000D+00 E= 2.007570D+00 Symmetry=a2u + MO Center= 9.3D-13, 3.4D-13, -7.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 20.422983 1 C s 36 -20.422983 2 C s + 14 -7.783503 1 C pz 45 -7.783503 2 C pz + 4 -4.466410 1 C s 35 4.466410 2 C s + 68 -1.273524 3 Br s 116 -1.273524 4 Br s + 164 -1.273524 5 Br s 212 1.273524 6 Br s + + Vector 277 Occ=0.000000D+00 E= 2.193960D+00 Symmetry=eg + MO Center= 1.4D-13, 9.3D-14, 7.9D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.070000 1 C px 43 -4.070000 2 C px + 13 -3.467698 1 C py 44 3.467698 2 C py + 68 2.399016 3 Br s 212 2.399016 6 Br s + 116 -1.365520 4 Br s 308 -1.365520 8 Br s + 164 -1.033496 5 Br s 260 -1.033496 7 Br s + + Vector 278 Occ=0.000000D+00 E= 2.193960D+00 Symmetry=eg + MO Center= -1.3D-12, -2.0D-12, -8.4D-13, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.070000 1 C py 44 -4.070000 2 C py + 12 3.467698 1 C px 43 -3.467698 2 C px + 164 2.173456 5 Br s 260 2.173456 7 Br s + 116 -1.981762 4 Br s 308 -1.981762 8 Br s + 175 1.072059 5 Br py 271 -1.072059 7 Br py + + Vector 279 Occ=0.000000D+00 E= 2.202389D+00 Symmetry=eu + MO Center= 1.7D-12, 1.7D-12, 3.9D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.804566 1 C px 43 2.804566 2 C px + 13 -2.554007 1 C py 44 -2.554007 2 C py + 68 2.515014 3 Br s 212 -2.515014 6 Br s + 116 -1.359350 4 Br s 308 1.359350 8 Br s + 164 -1.155664 5 Br s 260 1.155664 7 Br s + + Vector 280 Occ=0.000000D+00 E= 2.202389D+00 Symmetry=eu + MO Center= -4.6D-13, 4.2D-13, 1.2D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.804566 1 C py 44 2.804566 2 C py + 12 2.554007 1 C px 43 2.554007 2 C px + 164 2.236865 5 Br s 260 -2.236865 7 Br s + 116 -2.119266 4 Br s 308 2.119266 8 Br s + 176 -0.997558 5 Br pz 272 -0.997558 7 Br pz + + Vector 281 Occ=0.000000D+00 E= 2.271491D+00 Symmetry=a2u + MO Center= -6.7D-14, 6.2D-14, -8.7D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.939587 1 C s 35 -6.939587 2 C s + 3 -2.429302 1 C s 34 2.429302 2 C s + 68 -1.620524 3 Br s 116 -1.620524 4 Br s + 164 -1.620524 5 Br s 212 1.620524 6 Br s + 260 1.620524 7 Br s 308 1.620524 8 Br s + + Vector 282 Occ=0.000000D+00 E= 2.278393D+00 Symmetry=a1g + MO Center= 5.3D-13, -9.0D-14, 5.6D-13, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.830517 1 C s 35 4.830517 2 C s + 5 -3.533203 1 C s 36 -3.533203 2 C s + 14 3.299902 1 C pz 45 -3.299902 2 C pz + 3 -1.225843 1 C s 34 -1.225843 2 C s + 80 -1.165892 3 Br pz 128 -1.165892 4 Br pz + + Vector 283 Occ=0.000000D+00 E= 2.507504D+00 Symmetry=a1g + MO Center= -3.9D-15, -5.5D-14, 4.8D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.501202 1 C s 36 2.501202 2 C s + 4 2.291389 1 C s 35 2.291389 2 C s + 68 -2.130041 3 Br s 116 -2.130041 4 Br s + 164 -2.130041 5 Br s 212 -2.130041 6 Br s + 260 -2.130041 7 Br s 308 -2.130041 8 Br s + + Vector 284 Occ=0.000000D+00 E= 2.576697D+00 Symmetry=eg + MO Center= 1.6D-13, 4.2D-14, 2.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.266541 1 C px 40 -2.266541 2 C px + 116 -2.030040 4 Br s 308 -2.030040 8 Br s + 126 1.404029 4 Br px 318 -1.404029 8 Br px + 68 1.352064 3 Br s 212 1.352064 6 Br s + 12 1.243976 1 C px 43 -1.243976 2 C px + + Vector 285 Occ=0.000000D+00 E= 2.576697D+00 Symmetry=eg + MO Center= 4.0D-14, -7.0D-15, 1.4D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.266541 1 C py 41 -2.266541 2 C py + 164 1.952659 5 Br s 260 1.952659 7 Br s + 68 -1.563474 3 Br s 212 -1.563474 6 Br s + 175 1.337219 5 Br py 271 -1.337219 7 Br py + 13 1.243976 1 C py 44 -1.243976 2 C py + + Vector 286 Occ=0.000000D+00 E= 2.582239D+00 Symmetry=eu + MO Center= -7.4D-15, 9.9D-15, -8.1D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 3.203876 3 Br s 212 -3.203876 6 Br s + 116 -1.741747 4 Br s 308 1.741747 8 Br s + 12 1.555198 1 C px 43 1.555198 2 C px + 79 -1.494344 3 Br py 223 -1.494344 6 Br py + 78 1.466835 3 Br px 164 -1.462128 5 Br s + + Vector 287 Occ=0.000000D+00 E= 2.582239D+00 Symmetry=eu + MO Center= 4.4D-14, 7.4D-15, -2.4D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.855357 5 Br s 260 2.855357 7 Br s + 116 2.693919 4 Br s 308 -2.693919 8 Br s + 175 -1.848109 5 Br py 271 -1.848109 7 Br py + 126 -1.754918 4 Br px 318 -1.754918 8 Br px + 13 -1.555198 1 C py 44 -1.555198 2 C py + + Vector 288 Occ=0.000000D+00 E= 2.674593D+00 Symmetry=a2u + MO Center= -1.6D-14, -2.6D-14, 1.5D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 10.934070 1 C s 35 -10.934070 2 C s + 11 -8.072422 1 C pz 42 -8.072422 2 C pz + 5 -5.711609 1 C s 36 5.711609 2 C s + 22 3.272427 1 C d 0 53 -3.272427 2 C d 0 + 3 -2.356032 1 C s 34 2.356032 2 C s + + Vector 289 Occ=0.000000D+00 E= 2.689769D+00 Symmetry=a1g + MO Center= 1.1D-14, -1.8D-14, 4.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.881625 1 C pz 45 -1.881625 2 C pz + 4 1.839251 1 C s 35 1.839251 2 C s + 5 -1.460122 1 C s 36 -1.460122 2 C s + 17 0.566162 1 C d 0 48 0.566162 2 C d 0 + 3 -0.562165 1 C s 34 -0.562165 2 C s + + Vector 290 Occ=0.000000D+00 E= 2.949167D+00 Symmetry=eu + MO Center= -7.4D-14, -3.8D-13, -6.0D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.657622 3 Br s 212 -2.657622 6 Br s + 116 -1.444783 4 Br s 308 1.444783 8 Br s + 9 1.334389 1 C px 40 1.334389 2 C px + 164 -1.212839 5 Br s 260 1.212839 7 Br s + 10 -1.206366 1 C py 41 -1.206366 2 C py + + Vector 291 Occ=0.000000D+00 E= 2.949167D+00 Symmetry=eu + MO Center= -3.4D-13, 6.2D-14, -5.0D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -2.368524 5 Br s 260 2.368524 7 Br s + 116 2.234612 4 Br s 308 -2.234612 8 Br s + 175 -1.478760 5 Br py 271 -1.478760 7 Br py + 126 -1.398117 4 Br px 318 -1.398117 8 Br px + 10 -1.334389 1 C py 41 -1.334389 2 C py + + Vector 292 Occ=0.000000D+00 E= 2.963229D+00 Symmetry=a1u + MO Center= 1.5D-14, -9.8D-15, -1.7D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.530756 1 C f -3 31 0.530756 1 C f 3 + 56 0.530756 2 C f -3 62 0.530756 2 C f 3 + 103 0.209062 3 Br d 2 247 -0.209062 6 Br d 2 + 147 0.181053 4 Br d -2 195 -0.181053 5 Br d -2 + 291 0.181053 7 Br d -2 339 -0.181053 8 Br d -2 + + Vector 293 Occ=0.000000D+00 E= 3.046322D+00 Symmetry=eg + MO Center= 3.8D-13, 2.1D-13, 7.6D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.547724 1 C px 40 -1.547724 2 C px + 116 -1.357174 4 Br s 308 -1.357174 8 Br s + 126 1.072050 4 Br px 318 -1.072050 8 Br px + 164 0.825584 5 Br s 260 0.825584 7 Br s + 175 0.675705 5 Br py 271 -0.675705 7 Br py + + Vector 294 Occ=0.000000D+00 E= 3.046322D+00 Symmetry=eg + MO Center= -1.5D-13, 2.0D-13, 2.3D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.547724 1 C py 41 -1.547724 2 C py + 68 -1.260216 3 Br s 212 -1.260216 6 Br s + 164 1.090478 5 Br s 260 1.090478 7 Br s + 175 0.838421 5 Br py 271 -0.838421 7 Br py + 78 -0.760641 3 Br px 222 0.760641 6 Br px + + Vector 295 Occ=0.000000D+00 E= 3.132525D+00 Symmetry=a2g + MO Center= -7.1D-15, 2.2D-15, 1.7D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.547362 1 C f -3 31 0.547362 1 C f 3 + 56 -0.547362 2 C f -3 62 -0.547362 2 C f 3 + 103 0.237993 3 Br d 2 247 0.237993 6 Br d 2 + 147 0.206108 4 Br d -2 195 -0.206108 5 Br d -2 + 291 -0.206108 7 Br d -2 339 0.206108 8 Br d -2 + + Vector 296 Occ=0.000000D+00 E= 3.161010D+00 Symmetry=a2u + MO Center= 1.3D-14, -2.5D-14, 1.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.744706 1 C s 35 -4.744706 2 C s + 5 3.819745 1 C s 36 -3.819745 2 C s + 11 -3.296672 1 C pz 42 -3.296672 2 C pz + 22 2.320390 1 C d 0 53 -2.320390 2 C d 0 + 14 -1.357752 1 C pz 45 -1.357752 2 C pz + + Vector 297 Occ=0.000000D+00 E= 3.291729D+00 Symmetry=eu + MO Center= -8.4D-14, 4.5D-14, -6.6D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.767349 1 C py 44 0.767349 2 C py + 12 0.693727 1 C px 43 0.693727 2 C px + 30 -0.552588 1 C f 2 61 -0.552588 2 C f 2 + 16 -0.448035 1 C d -1 47 0.448035 2 C d -1 + 18 0.405050 1 C d 1 49 -0.405050 2 C d 1 + + Vector 298 Occ=0.000000D+00 E= 3.291729D+00 Symmetry=eu + MO Center= -2.7D-16, 5.4D-15, -7.7D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.767349 1 C px 43 0.767349 2 C px + 13 -0.693727 1 C py 44 -0.693727 2 C py + 26 -0.552588 1 C f -2 57 -0.552588 2 C f -2 + 18 0.448035 1 C d 1 49 -0.448035 2 C d 1 + 68 0.427791 3 Br s 212 -0.427791 6 Br s + + Vector 299 Occ=0.000000D+00 E= 3.401410D+00 Symmetry=eg + MO Center= -1.6D-14, -1.0D-13, -5.5D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.440000 1 C d 1 54 1.440000 2 C d 1 + 12 -1.246813 1 C px 43 1.246813 2 C px + 9 0.767632 1 C px 40 -0.767632 2 C px + 21 0.745675 1 C d -1 52 0.745675 2 C d -1 + 18 -0.698944 1 C d 1 49 -0.698944 2 C d 1 + + Vector 300 Occ=0.000000D+00 E= 3.401410D+00 Symmetry=eg + MO Center= -4.4D-14, 1.1D-13, -5.7D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.440000 1 C d -1 52 1.440000 2 C d -1 + 13 1.246813 1 C py 44 -1.246813 2 C py + 10 -0.767632 1 C py 41 0.767632 2 C py + 23 -0.745675 1 C d 1 54 -0.745675 2 C d 1 + 16 -0.698944 1 C d -1 47 -0.698944 2 C d -1 + + Vector 301 Occ=0.000000D+00 E= 3.404984D+00 Symmetry=eu + MO Center= 6.1D-14, -1.0D-13, 6.3D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.993746 1 C d 2 55 -0.993746 2 C d 2 + 19 -0.704984 1 C d 2 50 0.704984 2 C d 2 + 30 -0.406968 1 C f 2 61 -0.406968 2 C f 2 + 21 -0.368320 1 C d -1 52 0.368320 2 C d -1 + 10 -0.343077 1 C py 41 -0.343077 2 C py + + Vector 302 Occ=0.000000D+00 E= 3.404984D+00 Symmetry=eu + MO Center= -7.4D-14, 7.3D-14, 5.0D-12, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.993746 1 C d -2 51 -0.993746 2 C d -2 + 15 -0.704984 1 C d -2 46 0.704984 2 C d -2 + 26 -0.406968 1 C f -2 57 -0.406968 2 C f -2 + 23 0.368320 1 C d 1 54 -0.368320 2 C d 1 + 9 -0.343077 1 C px 40 -0.343077 2 C px + + Vector 303 Occ=0.000000D+00 E= 3.457746D+00 Symmetry=eg + MO Center= 1.9D-14, 1.0D-13, 1.4D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.193170 3 Br s 212 2.193170 6 Br s + 9 1.549123 1 C px 40 -1.549123 2 C px + 20 1.421421 1 C d -2 51 1.421421 2 C d -2 + 10 -1.323886 1 C py 41 1.323886 2 C py + 116 -1.245489 4 Br s 308 -1.245489 8 Br s + + Vector 304 Occ=0.000000D+00 E= 3.457746D+00 Symmetry=eg + MO Center= 8.1D-14, -3.7D-14, -2.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.985311 5 Br s 260 -1.985311 7 Br s + 116 1.813371 4 Br s 308 1.813371 8 Br s + 10 -1.549123 1 C py 41 1.549123 2 C py + 24 -1.421421 1 C d 2 55 -1.421421 2 C d 2 + 175 -1.405669 5 Br py 271 1.405669 7 Br py + + Vector 305 Occ=0.000000D+00 E= 3.472086D+00 Symmetry=a2u + MO Center= 1.9D-13, 3.7D-15, -9.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.028803 1 C pz 42 4.028803 2 C pz + 5 3.613040 1 C s 36 -3.613040 2 C s + 22 -1.953141 1 C d 0 53 1.953141 2 C d 0 + 68 -1.783400 3 Br s 116 -1.783400 4 Br s + 164 -1.783400 5 Br s 212 1.783400 6 Br s + + Vector 306 Occ=0.000000D+00 E= 3.597762D+00 Symmetry=a1g + MO Center= 5.0D-14, -6.1D-14, 1.0D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.194259 1 C s 35 2.194259 2 C s + 5 1.642977 1 C s 36 1.642977 2 C s + 68 -1.468636 3 Br s 116 -1.468636 4 Br s + 164 -1.468636 5 Br s 212 -1.468636 6 Br s + 260 -1.468636 7 Br s 308 -1.468636 8 Br s + + Vector 307 Occ=0.000000D+00 E= 3.732432D+00 Symmetry=eu + MO Center= 6.7D-14, -6.1D-14, -4.9D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.040151 3 Br s 212 -2.040151 6 Br s + 20 1.495095 1 C d -2 51 -1.495095 2 C d -2 + 116 -1.109101 4 Br s 308 1.109101 8 Br s + 9 1.065102 1 C px 40 1.065102 2 C px + 10 -0.962916 1 C py 41 -0.962916 2 C py + + Vector 308 Occ=0.000000D+00 E= 3.732432D+00 Symmetry=eu + MO Center= 5.6D-14, 5.6D-14, 8.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 -1.818221 5 Br s 260 1.818221 7 Br s + 116 1.715424 4 Br s 308 -1.715424 8 Br s + 24 -1.495095 1 C d 2 55 1.495095 2 C d 2 + 175 -1.130367 5 Br py 271 -1.130367 7 Br py + 10 -1.065102 1 C py 41 -1.065102 2 C py + + Vector 309 Occ=0.000000D+00 E= 3.852105D+00 Symmetry=a1g + MO Center= -8.9D-14, -2.6D-15, -5.0D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.067126 1 C d 0 53 1.067126 2 C d 0 + 3 -0.668726 1 C s 17 -0.671802 1 C d 0 + 34 -0.668726 2 C s 48 -0.671802 2 C d 0 + 28 -0.536291 1 C f 0 59 0.536291 2 C f 0 + 8 0.501556 1 C pz 39 -0.501556 2 C pz + + Vector 310 Occ=0.000000D+00 E= 3.906368D+00 Symmetry=eg + MO Center= -7.7D-14, 6.8D-14, 5.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.445975 1 C py 44 -1.445975 2 C py + 21 1.412374 1 C d -1 52 1.412374 2 C d -1 + 68 -1.228575 3 Br s 212 -1.228575 6 Br s + 12 -0.934940 1 C px 43 0.934940 2 C px + 23 0.913214 1 C d 1 54 0.913214 2 C d 1 + + Vector 311 Occ=0.000000D+00 E= 3.906368D+00 Symmetry=eg + MO Center= -1.3D-13, -1.8D-14, -1.3D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.445975 1 C px 43 -1.445975 2 C px + 23 -1.412374 1 C d 1 54 -1.412374 2 C d 1 + 116 -1.195826 4 Br s 308 -1.195826 8 Br s + 13 0.934940 1 C py 44 -0.934940 2 C py + 164 0.932127 5 Br s 260 0.932127 7 Br s + + Vector 312 Occ=0.000000D+00 E= 3.991750D+00 Symmetry=eg + MO Center= -3.2D-12, -1.7D-13, -1.3D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 1.089624 4 Br d -1 330 1.089624 8 Br d -1 + 143 -1.059430 4 Br d -1 335 -1.059430 8 Br d -1 + 92 -0.815875 3 Br d 1 236 -0.815875 6 Br d 1 + 97 0.792816 3 Br d 1 241 0.792816 6 Br d 1 + 90 0.572809 3 Br d -1 234 0.572809 6 Br d -1 + + Vector 313 Occ=0.000000D+00 E= 3.991750D+00 Symmetry=eg + MO Center= -6.7D-13, -6.4D-13, -8.1D-13, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 188 1.182220 5 Br d 1 284 1.182220 7 Br d 1 + 193 -1.149399 5 Br d 1 289 -1.149399 7 Br d 1 + 90 -0.698419 3 Br d -1 234 -0.698419 6 Br d -1 + 95 0.678516 3 Br d -1 239 0.678516 6 Br d -1 + 138 0.517491 4 Br d -1 330 0.517491 8 Br d -1 + + Vector 314 Occ=0.000000D+00 E= 4.029365D+00 Symmetry=a1u + MO Center= 1.8D-12, 4.5D-13, -2.1D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.954465 4 Br d -1 188 -0.954465 5 Br d 1 + 284 0.954465 7 Br d 1 330 -0.954465 8 Br d -1 + 143 -0.947937 4 Br d -1 193 0.947937 5 Br d 1 + 289 -0.947937 7 Br d 1 335 0.947937 8 Br d -1 + 90 -0.698717 3 Br d -1 92 0.698717 3 Br d 1 + + Vector 315 Occ=0.000000D+00 E= 4.038524D+00 Symmetry=eu + MO Center= -6.2D-12, -2.6D-12, -4.9D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 192 0.903184 5 Br d 0 288 -0.903184 7 Br d 0 + 187 -0.887742 5 Br d 0 283 0.887742 7 Br d 0 + 144 -0.851022 4 Br d 0 336 0.851022 8 Br d 0 + 139 0.836472 4 Br d 0 331 -0.836472 8 Br d 0 + 189 0.705550 5 Br d 2 194 -0.708428 5 Br d 2 + + Vector 316 Occ=0.000000D+00 E= 4.038524D+00 Symmetry=eu + MO Center= -2.9D-12, 6.0D-13, -2.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -1.012791 3 Br d 0 240 1.012791 6 Br d 0 + 91 0.995475 3 Br d 0 235 -0.995475 6 Br d 0 + 89 -0.898708 3 Br d -2 94 0.898237 3 Br d -2 + 233 0.898708 6 Br d -2 238 -0.898237 6 Br d -2 + 144 0.551569 4 Br d 0 336 -0.551569 8 Br d 0 + + Vector 317 Occ=0.000000D+00 E= 4.054876D+00 Symmetry=a1g + MO Center= 6.1D-12, 1.3D-12, -5.1D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 -0.830666 3 Br d 0 139 -0.830666 4 Br d 0 + 187 -0.830666 5 Br d 0 235 -0.830666 6 Br d 0 + 283 -0.830666 7 Br d 0 331 -0.830666 8 Br d 0 + 96 0.816786 3 Br d 0 144 0.816786 4 Br d 0 + 192 0.816786 5 Br d 0 240 0.816786 6 Br d 0 + + Vector 318 Occ=0.000000D+00 E= 4.058469D+00 Symmetry=eg + MO Center= 6.3D-13, -2.4D-12, 6.8D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.752675 4 Br d 2 333 0.752675 8 Br d 2 + 146 -0.737696 4 Br d 2 338 -0.737696 8 Br d 2 + 12 0.651000 1 C px 43 -0.651000 2 C px + 144 -0.626867 4 Br d 0 336 -0.626867 8 Br d 0 + 145 -0.615507 4 Br d 1 337 -0.615507 8 Br d 1 + + Vector 319 Occ=0.000000D+00 E= 4.058469D+00 Symmetry=eg + MO Center= -1.5D-12, 3.3D-12, 4.0D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.874583 3 Br d -2 233 0.874583 6 Br d -2 + 94 -0.858180 3 Br d -2 238 -0.858180 6 Br d -2 + 13 -0.651000 1 C py 44 0.651000 2 C py + 96 0.624121 3 Br d 0 240 0.624121 6 Br d 0 + 95 -0.587808 3 Br d -1 191 -0.588583 5 Br d -1 + + Vector 320 Occ=0.000000D+00 E= 4.071838D+00 Symmetry=a2u + MO Center= 4.6D-12, -1.5D-13, 5.1D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 9.192768 1 C s 36 -9.192768 2 C s + 14 -3.524731 1 C pz 45 -3.524731 2 C pz + 96 -0.824461 3 Br d 0 144 -0.824461 4 Br d 0 + 192 -0.824461 5 Br d 0 240 0.824461 6 Br d 0 + 288 0.824461 7 Br d 0 336 0.824461 8 Br d 0 + + Vector 321 Occ=0.000000D+00 E= 4.077150D+00 Symmetry=a2g + MO Center= -6.8D-12, -6.2D-13, 1.9D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 -0.863165 4 Br d -1 193 0.863165 5 Br d 1 + 289 0.863165 7 Br d 1 335 -0.863165 8 Br d -1 + 138 0.826942 4 Br d -1 188 -0.826942 5 Br d 1 + 284 -0.826942 7 Br d 1 330 0.826942 8 Br d -1 + 98 0.700790 3 Br d 2 242 0.700790 6 Br d 2 + + Vector 322 Occ=0.000000D+00 E= 4.093118D+00 Symmetry=eu + MO Center= 4.4D-12, 3.2D-12, 1.6D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 -1.260594 5 Br d 1 289 1.260594 7 Br d 1 + 188 1.213836 5 Br d 1 284 -1.213836 7 Br d 1 + 143 -1.194865 4 Br d -1 335 1.194865 8 Br d -1 + 138 1.151761 4 Br d -1 330 -1.151761 8 Br d -1 + 198 0.480049 5 Br d 1 294 -0.480049 7 Br d 1 + + Vector 323 Occ=0.000000D+00 E= 4.093118D+00 Symmetry=eu + MO Center= 3.3D-12, -2.1D-12, 5.2D-13, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.023849 3 Br d 1 241 -1.023849 6 Br d 1 + 95 -1.010374 3 Br d -1 239 1.010374 6 Br d -1 + 92 -0.983320 3 Br d 1 236 0.983320 6 Br d 1 + 90 0.967383 3 Br d -1 234 -0.967383 6 Br d -1 + 143 -0.714165 4 Br d -1 335 0.714165 8 Br d -1 + + Vector 324 Occ=0.000000D+00 E= 4.171681D+00 Symmetry=a1u + MO Center= -1.6D-12, -5.2D-14, -1.1D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.143085 3 Br d 2 242 1.143085 6 Br d 2 + 93 1.044401 3 Br d 2 237 -1.044401 6 Br d 2 + 142 -0.989941 4 Br d -2 190 0.989941 5 Br d -2 + 286 -0.989941 7 Br d -2 334 0.989941 8 Br d -2 + 137 0.904477 4 Br d -2 185 -0.904477 5 Br d -2 + + Vector 325 Occ=0.000000D+00 E= 4.218792D+00 Symmetry=eg + MO Center= 7.5D-13, 4.4D-13, -7.5D-12, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -1.030621 4 Br d -2 334 -1.030621 8 Br d -2 + 137 0.941165 4 Br d -2 329 0.941165 8 Br d -2 + 96 0.782011 3 Br d 0 240 0.782011 6 Br d 0 + 13 0.758924 1 C py 44 -0.758924 2 C py + 192 -0.753717 5 Br d 0 288 -0.753717 7 Br d 0 + + Vector 326 Occ=0.000000D+00 E= 4.218792D+00 Symmetry=eg + MO Center= -1.1D-12, -6.5D-13, -1.0D-11, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.052250 3 Br d 2 242 -1.052250 6 Br d 2 + 93 0.960167 3 Br d 2 237 0.960167 6 Br d 2 + 190 -0.921175 5 Br d -2 286 -0.921175 7 Br d -2 + 144 -0.886653 4 Br d 0 336 -0.886653 8 Br d 0 + 185 0.828429 5 Br d -2 281 0.828429 7 Br d -2 + + Vector 327 Occ=0.000000D+00 E= 4.230367D+00 Symmetry=eu + MO Center= -1.9D-12, -1.9D-13, 9.6D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.796938 1 C px 43 0.796938 2 C px + 96 -0.767844 3 Br d 0 190 0.767921 5 Br d -2 + 240 0.767844 6 Br d 0 286 -0.767921 7 Br d -2 + 13 -0.720481 1 C py 44 -0.720481 2 C py + 142 0.711534 4 Br d -2 185 -0.712933 5 Br d -2 + + Vector 328 Occ=0.000000D+00 E= 4.230367D+00 Symmetry=eu + MO Center= -1.8D-12, -4.5D-13, 8.3D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -1.062780 3 Br d 2 242 1.062780 6 Br d 2 + 93 0.968607 3 Br d 2 237 -0.968607 6 Br d 2 + 191 -0.835752 5 Br d -1 287 0.835752 7 Br d -1 + 186 0.812988 5 Br d -1 282 -0.812988 7 Br d -1 + 13 -0.796938 1 C py 44 -0.796938 2 C py + + Vector 329 Occ=0.000000D+00 E= 4.254984D+00 Symmetry=a2g + MO Center= 1.1D-12, -1.0D-13, 1.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.007977 3 Br d 2 242 1.007977 6 Br d 2 + 93 -0.888311 3 Br d 2 237 -0.888311 6 Br d 2 + 142 0.872934 4 Br d -2 190 -0.872934 5 Br d -2 + 286 -0.872934 7 Br d -2 334 0.872934 8 Br d -2 + 137 -0.769300 4 Br d -2 185 0.769300 5 Br d -2 + + Vector 330 Occ=0.000000D+00 E= 4.273604D+00 Symmetry=a1g + MO Center= 7.9D-13, 1.8D-13, -6.4D-12, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.727648 1 C pz 45 -1.727648 2 C pz + 145 0.859032 4 Br d 1 191 0.859032 5 Br d -1 + 287 0.859032 7 Br d -1 337 0.859032 8 Br d 1 + 140 -0.751051 4 Br d 1 186 -0.751051 5 Br d -1 + 282 -0.751051 7 Br d -1 332 -0.751051 8 Br d 1 + + Vector 331 Occ=0.000000D+00 E= 4.294844D+00 Symmetry=a2u + MO Center= -1.6D-12, 6.1D-13, 6.4D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.427613 1 C pz 45 3.427613 2 C pz + 5 -2.943484 1 C s 36 2.943484 2 C s + 145 1.134912 4 Br d 1 191 1.134912 5 Br d -1 + 287 -1.134912 7 Br d -1 337 -1.134912 8 Br d 1 + 140 -0.992070 4 Br d 1 186 -0.992070 5 Br d -1 + + Vector 332 Occ=0.000000D+00 E= 4.317615D+00 Symmetry=eg + MO Center= 2.9D-12, -8.6D-13, -5.6D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.391983 1 C px 43 -1.391983 2 C px + 190 0.978925 5 Br d -2 286 0.978925 7 Br d -2 + 96 0.963486 3 Br d 0 240 0.963486 6 Br d 0 + 185 -0.906651 5 Br d -2 281 -0.906651 7 Br d -2 + 23 0.870315 1 C d 1 54 0.870315 2 C d 1 + + Vector 333 Occ=0.000000D+00 E= 4.317615D+00 Symmetry=eg + MO Center= 1.1D-12, 5.0D-13, -4.5D-12, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.391983 1 C py 44 -1.391983 2 C py + 98 1.058619 3 Br d 2 242 1.058619 6 Br d 2 + 192 1.006572 5 Br d 0 288 1.006572 7 Br d 0 + 93 -0.982418 3 Br d 2 237 -0.982418 6 Br d 2 + 187 -0.891332 5 Br d 0 283 -0.891332 7 Br d 0 + + Vector 334 Occ=0.000000D+00 E= 4.334619D+00 Symmetry=eu + MO Center= 1.1D-12, 4.8D-14, 5.7D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 190 0.938661 5 Br d -2 286 -0.938661 7 Br d -2 + 142 0.907570 4 Br d -2 334 -0.907570 8 Br d -2 + 185 -0.862726 5 Br d -2 281 0.862726 7 Br d -2 + 96 0.857405 3 Br d 0 240 -0.857405 6 Br d 0 + 137 -0.836668 4 Br d -2 329 0.836668 8 Br d -2 + + Vector 335 Occ=0.000000D+00 E= 4.334619D+00 Symmetry=eu + MO Center= 9.9D-13, 1.6D-13, 4.6D-12, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.101248 3 Br d 2 242 -1.101248 6 Br d 2 + 93 -0.998993 3 Br d 2 237 0.998993 6 Br d 2 + 192 0.764135 5 Br d 0 288 -0.764135 7 Br d 0 + 144 -0.720935 4 Br d 0 187 -0.722942 5 Br d 0 + 283 0.722942 7 Br d 0 336 0.720935 8 Br d 0 + + Vector 336 Occ=0.000000D+00 E= 4.555655D+00 Symmetry=a2u + MO Center= 5.8D-14, 4.4D-14, 3.7D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.662478 1 C s 35 -5.662478 2 C s + 3 -2.090230 1 C s 34 2.090230 2 C s + 5 -1.594264 1 C s 36 1.594264 2 C s + 68 -1.084802 3 Br s 116 -1.084802 4 Br s + 164 -1.084802 5 Br s 212 1.084802 6 Br s + + Vector 337 Occ=0.000000D+00 E= 4.633863D+00 Symmetry=eg + MO Center= -9.8D-12, 1.3D-12, -1.9D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 2.695849 4 Br s 308 2.695849 8 Br s + 12 -2.071191 1 C px 43 2.071191 2 C px + 126 -1.879140 4 Br px 318 1.879140 8 Br px + 9 -1.818511 1 C px 40 1.818511 2 C px + 164 -1.543018 5 Br s 260 -1.543018 7 Br s + + Vector 338 Occ=0.000000D+00 E= 4.633863D+00 Symmetry=eg + MO Center= 4.5D-14, 2.9D-14, -9.8D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 2.447311 3 Br s 212 2.447311 6 Br s + 164 -2.222036 5 Br s 260 -2.222036 7 Br s + 13 -2.071191 1 C py 44 2.071191 2 C py + 10 -1.818511 1 C py 41 1.818511 2 C py + 175 -1.525969 5 Br py 271 1.525969 7 Br py + + Vector 339 Occ=0.000000D+00 E= 4.657336D+00 Symmetry=eu + MO Center= 5.2D-12, 1.7D-12, 1.7D-11, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 4.004833 4 Br s 308 -4.004833 8 Br s + 12 -2.709148 1 C px 43 -2.709148 2 C px + 126 -2.376496 4 Br px 318 -2.376496 8 Br px + 68 -2.301745 3 Br s 212 2.301745 6 Br s + 9 -2.063689 1 C px 40 -2.063689 2 C px + + Vector 340 Occ=0.000000D+00 E= 4.657336D+00 Symmetry=eu + MO Center= 1.0D-12, -3.6D-12, 1.2D-12, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 3.641104 5 Br s 260 -3.641104 7 Br s + 68 -3.295470 3 Br s 212 3.295470 6 Br s + 13 2.709148 1 C py 44 2.709148 2 C py + 175 2.141887 5 Br py 271 2.141887 7 Br py + 10 2.063689 1 C py 41 2.063689 2 C py + + Vector 341 Occ=0.000000D+00 E= 4.695497D+00 Symmetry=a2u + MO Center= 1.5D-13, 6.8D-14, 2.9D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.059479 1 C s 35 -14.059479 2 C s + 11 -10.477263 1 C pz 42 -10.477263 2 C pz + 22 4.351040 1 C d 0 53 -4.351040 2 C d 0 + 3 -3.027630 1 C s 34 3.027630 2 C s + 5 -2.338765 1 C s 36 2.338765 2 C s + + Vector 342 Occ=0.000000D+00 E= 4.710054D+00 Symmetry=a1g + MO Center= 3.5D-12, 6.4D-13, -2.9D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.864348 1 C s 35 2.864348 2 C s + 5 2.733539 1 C s 36 2.733539 2 C s + 68 -2.292889 3 Br s 116 -2.292889 4 Br s + 164 -2.292889 5 Br s 212 -2.292889 6 Br s + 260 -2.292889 7 Br s 308 -2.292889 8 Br s + + Vector 343 Occ=0.000000D+00 E= 7.580607D+00 Symmetry=eg + MO Center= -7.5D-12, -7.2D-12, -4.6D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.447260 5 Br s 258 -2.447260 7 Br s + 114 2.424320 4 Br s 306 2.424320 8 Br s + 161 1.654683 5 Br s 257 1.654683 7 Br s + 113 -1.639172 4 Br s 305 -1.639172 8 Br s + 163 1.619625 5 Br s 259 1.619625 7 Br s + + Vector 344 Occ=0.000000D+00 E= 7.580607D+00 Symmetry=eg + MO Center= 2.6D-15, -1.2D-15, 1.1D-15, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.812608 3 Br s 210 2.812608 6 Br s + 65 -1.901708 3 Br s 209 -1.901708 6 Br s + 67 -1.861416 3 Br s 211 -1.861416 6 Br s + 68 1.589592 3 Br s 212 1.589592 6 Br s + 114 -1.426171 4 Br s 306 -1.426171 8 Br s + + Vector 345 Occ=0.000000D+00 E= 7.606911D+00 Symmetry=a2u + MO Center= 7.0D-12, 7.1D-12, 1.2D-12, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.837371 1 C s 36 -3.837371 2 C s + 66 -1.990383 3 Br s 114 -1.990383 4 Br s + 162 -1.990383 5 Br s 210 1.990383 6 Br s + 258 1.990383 7 Br s 306 1.990383 8 Br s + 4 -1.753843 1 C s 35 1.753843 2 C s + + Vector 346 Occ=0.000000D+00 E= 7.666676D+00 Symmetry=a1g + MO Center= -1.7D-16, -7.8D-16, -1.1D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.643330 1 C s 36 2.643330 2 C s + 66 -2.027679 3 Br s 114 -2.027679 4 Br s + 162 -2.027679 5 Br s 210 -2.027679 6 Br s + 258 -2.027679 7 Br s 306 -2.027679 8 Br s + 67 1.475827 3 Br s 68 -1.473486 3 Br s + + Vector 347 Occ=0.000000D+00 E= 7.704374D+00 Symmetry=eu + MO Center= 2.9D-13, 2.6D-13, 2.2D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 2.859457 3 Br s 210 -2.859457 6 Br s + 67 -1.972350 3 Br s 211 1.972350 6 Br s + 65 -1.912064 3 Br s 209 1.912064 6 Br s + 68 1.661041 3 Br s 212 -1.661041 6 Br s + 114 -1.554506 4 Br s 306 1.554506 8 Br s + + Vector 348 Occ=0.000000D+00 E= 7.704374D+00 Symmetry=eu + MO Center= 1.8D-13, -2.1D-13, 4.4D-13, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 -2.548403 5 Br s 258 2.548403 7 Br s + 114 2.404321 4 Br s 306 -2.404321 8 Br s + 163 1.757796 5 Br s 259 -1.757796 7 Br s + 161 1.704068 5 Br s 257 -1.704068 7 Br s + 115 -1.658414 4 Br s 307 1.658414 8 Br s + + Vector 349 Occ=0.000000D+00 E= 2.203240D+01 Symmetry=a1g + MO Center= -8.9D-17, 1.6D-16, -3.7D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.297831 1 C s 35 2.297831 2 C s + 3 -1.577156 1 C s 34 -1.577156 2 C s + 2 1.248439 1 C s 33 1.248439 2 C s + 1 -0.984723 1 C s 32 -0.984723 2 C s + 5 -0.569318 1 C s 36 -0.569318 2 C s + + Vector 350 Occ=0.000000D+00 E= 2.212562D+01 Symmetry=a2u + MO Center= 3.1D-17, -3.4D-16, -2.2D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -3.294495 1 C s 36 3.294495 2 C s + 4 3.047396 1 C s 35 -3.047396 2 C s + 3 -1.708769 1 C s 34 1.708769 2 C s + 2 1.252548 1 C s 33 -1.252548 2 C s + 14 1.022016 1 C pz 45 1.022016 2 C pz + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 6473.353338211307 -0.000000000001 -0.000000000000 - -0.000000000001 6473.353338211307 0.000000000000 - -0.000000000000 0.000000000000 5651.174510228944 - + 6474.232363650885 -0.000000000001 -0.000000000000 + -0.000000000001 6474.232363650885 0.000000000001 + -0.000000000000 0.000000000001 5654.792443824529 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -111.000000 -111.000000 222.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 0 0 0 0 0.000000 -111.000000 -111.000000 222.000000 + + 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 -86.605929 -662.045989 -662.045989 1237.486050 + + 2 2 0 0 -86.478588 -662.378444 -662.378444 1238.278300 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 -86.605929 -662.045989 -662.045989 1237.486050 - 2 0 1 1 -0.000000 0.000000 0.000000 -0.000000 - 2 0 0 2 -89.180072 -844.978058 -844.978058 1600.776044 - + 2 0 2 0 -86.478588 -662.378444 -662.378444 1238.278300 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -89.053012 -844.711132 -844.711132 1600.369252 + Line search: - step= 1.00 grad=-1.6D-07 hess=-1.8D-06 energy= -15528.350549 mode=accept - new step= 1.00 predicted energy= -15528.350549 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 - no constraints, skipping 0.000000000000000 + step= 1.00 grad=-4.9D-08 hess= 4.1D-08 energy= -15528.031238 mode=accept + new step= 1.00 predicted energy= -15528.031238 + 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 0.00000000 -0.00000000 0.77707799 - 2 C 6.0000 -0.00000000 0.00000000 -0.77707799 - 3 Br 35.0000 -1.28458153 1.28458153 1.44916529 - 4 Br 35.0000 1.75477100 0.47018947 1.44916529 - 5 Br 35.0000 -0.47018947 -1.75477100 1.44916529 - 6 Br 35.0000 1.28458153 -1.28458153 -1.44916529 - 7 Br 35.0000 0.47018947 1.75477100 -1.44916529 - 8 Br 35.0000 -1.75477100 -0.47018947 -1.44916529 - + 1 C 6.0000 0.00000000 -0.00000000 0.77713625 + 2 C 6.0000 -0.00000000 0.00000000 -0.77713625 + 3 Br 35.0000 -1.28499266 1.28499266 1.44897634 + 4 Br 35.0000 1.75533262 0.47033996 1.44897634 + 5 Br 35.0000 -0.47033996 -1.75533262 1.44897634 + 6 Br 35.0000 1.28499266 -1.28499266 -1.44897634 + 7 Br 35.0000 0.47033996 1.75533262 -1.44897634 + 8 Br 35.0000 -1.75533262 -0.47033996 -1.44897634 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.1061477128 + + Effective nuclear repulsion energy (a.u.) 3379.5497212930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + NWChem DFT Module ----------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C def2-qzvp 17 57 7s4p3d2f1g - Br def2-qzvp 25 75 11s7p4d2f1g + C def2-tzvp 11 31 5s3p2d1f + Br def2-tzvp 16 48 6s5p4d1f Symmetry analysis of basis -------------------------- - - a1g 70 - a1u 28 - a2g 28 - a2u 70 - eg 184 - eu 184 - - - + + a1g 44 + a1u 17 + a2g 17 + a2u 44 + eg 114 + eu 114 + + + 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 0.00000000 -0.00000000 0.77707799 - 2 C 6.0000 -0.00000000 0.00000000 -0.77707799 - 3 Br 35.0000 -1.28458153 1.28458153 1.44916529 - 4 Br 35.0000 1.75477100 0.47018947 1.44916529 - 5 Br 35.0000 -0.47018947 -1.75477100 1.44916529 - 6 Br 35.0000 1.28458153 -1.28458153 -1.44916529 - 7 Br 35.0000 0.47018947 1.75477100 -1.44916529 - 8 Br 35.0000 -1.75477100 -0.47018947 -1.44916529 - + 1 C 6.0000 0.00000000 -0.00000000 0.77713625 + 2 C 6.0000 -0.00000000 0.00000000 -0.77713625 + 3 Br 35.0000 -1.28499266 1.28499266 1.44897634 + 4 Br 35.0000 1.75533262 0.47033996 1.44897634 + 5 Br 35.0000 -0.47033996 -1.75533262 1.44897634 + 6 Br 35.0000 1.28499266 -1.28499266 -1.44897634 + 7 Br 35.0000 0.47033996 1.75533262 -1.44897634 + 8 Br 35.0000 -1.75533262 -0.47033996 -1.44897634 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.1061477128 + + Effective nuclear repulsion energy (a.u.) 3379.5497212930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.55416 - 2 Stretch 1 3 1.93701 - 3 Stretch 1 4 1.93701 - 4 Stretch 1 5 1.93701 - 5 Stretch 2 6 1.93701 - 6 Stretch 2 7 1.93701 - 7 Stretch 2 8 1.93701 - 8 Bend 1 2 6 110.30221 - 9 Bend 1 2 7 110.30221 - 10 Bend 1 2 8 110.30221 - 11 Bend 2 1 3 110.30221 - 12 Bend 2 1 4 110.30221 - 13 Bend 2 1 5 110.30221 - 14 Bend 3 1 4 108.62760 - 15 Bend 3 1 5 108.62760 - 16 Bend 4 1 5 108.62760 - 17 Bend 6 2 7 108.62760 - 18 Bend 6 2 8 108.62760 - 19 Bend 7 2 8 108.62760 - 20 Torsion 3 1 2 6 180.00000 + 1 Stretch 1 2 1.55427 + 2 Stretch 1 3 1.93747 + 3 Stretch 1 4 1.93747 + 4 Stretch 1 5 1.93747 + 5 Stretch 2 6 1.93747 + 6 Stretch 2 7 1.93747 + 7 Stretch 2 8 1.93747 + 8 Bend 1 2 6 110.28939 + 9 Bend 1 2 7 110.28939 + 10 Bend 1 2 8 110.28939 + 11 Bend 2 1 3 110.28939 + 12 Bend 2 1 4 110.28939 + 13 Bend 2 1 5 110.28939 + 14 Bend 3 1 4 108.64081 + 15 Bend 3 1 5 108.64081 + 16 Bend 4 1 5 108.64081 + 17 Bend 6 2 7 108.64081 + 18 Bend 6 2 8 108.64081 + 19 Bend 7 2 8 108.64081 + 20 Torsion 3 1 2 6 -180.00000 21 Torsion 3 1 2 7 60.00000 22 Torsion 3 1 2 8 -60.00000 23 Torsion 4 1 2 6 60.00000 @@ -62706,14 +40968,14 @@ vdw 4 DOI 10.1002/jcc.21759 26 Torsion 5 1 2 6 -60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 60.00000 - - + + The DFT is already converged - Total DFT energy = -15528.350548643393 + Total DFT energy = -15528.031238333744 + - General Information ------------------- SCF calculation type: DFT @@ -62727,19 +40989,19 @@ vdw 4 DOI 10.1002/jcc.21759 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 564 - number of shells: 184 - Convergence on energy requested: 1.00D-06 + AO basis - number of functions: 350 + number of shells: 118 + Convergence on energy requested: 1.00D-08 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PW6B95 Method XC Functional Hartree-Fock (Exact) Exchange 0.280 PW6B95 GGA Exchange Functional 0.720 PW6B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -62747,12 +41009,12 @@ vdw 4 DOI 10.1002/jcc.21759 Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - C 0.70 70 11.0 590 + C 0.70 70 10.0 590 Br 1.15 140 13.0 974 Grid pruning is: on Number of quadrature shells: 210 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62767,24 +41029,24 @@ vdw 4 DOI 10.1002/jcc.21759 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 + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-09 + + - - NWChem DFT Gradient Module -------------------------- - - + + vdw 4 DOI 10.1002/jcc.21759 - - + + charge = 0.00 wavefunction = closed shell @@ -62797,27 +41059,27 @@ vdw 4 DOI 10.1002/jcc.21759 atom coordinates gradient x y z x y z - 1 C 0.000000 -0.000000 1.468464 0.000000 0.000000 -0.000050 - 2 C -0.000000 0.000000 -1.468464 -0.000000 0.000000 0.000050 - 3 Br -2.427507 2.427507 2.738525 0.000036 -0.000036 -0.000003 - 4 Br 3.316036 0.888529 2.738525 -0.000049 -0.000013 -0.000003 - 5 Br -0.888529 -3.316036 2.738525 0.000013 0.000049 -0.000003 - 6 Br 2.427507 -2.427507 -2.738525 -0.000036 0.000036 0.000003 - 7 Br 0.888529 3.316036 -2.738525 -0.000013 -0.000049 0.000003 - 8 Br -3.316036 -0.888529 -2.738525 0.000049 0.000013 0.000003 - + 1 C 0.000000 -0.000000 1.468575 -0.000000 0.000000 0.000019 + 2 C -0.000000 0.000000 -1.468575 0.000000 0.000000 -0.000019 + 3 Br -2.428284 2.428284 2.738168 -0.000004 0.000004 -0.000000 + 4 Br 3.317098 0.888814 2.738168 0.000006 0.000002 -0.000000 + 5 Br -0.888814 -3.317098 2.738168 -0.000002 -0.000006 -0.000000 + 6 Br 2.428284 -2.428284 -2.738168 0.000004 -0.000004 0.000000 + 7 Br 0.888814 3.317098 -2.738168 0.000002 0.000006 0.000000 + 8 Br -3.317098 -0.888814 -2.738168 -0.000006 -0.000002 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 3.32 | + | CPU | 0.02 | 97.88 | ---------------------------------------- - | WALL | 0.02 | 3.32 | + | WALL | 0.02 | 97.88 | ---------------------------------------- - no constraints, skipping 0.000000000000000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -15528.35054864 -2.0D-06 0.00006 0.00003 0.00028 0.00040 217.0 +@ 4 -15528.03123833 -8.7D-09 0.00002 0.00000 0.00011 0.00017 1925.6 ok ok ok ok @@ -62826,38 +41088,38 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.55416 -0.00006 - 2 Stretch 1 3 1.93701 -0.00005 - 3 Stretch 1 4 1.93701 -0.00005 - 4 Stretch 1 5 1.93701 -0.00005 - 5 Stretch 2 6 1.93701 -0.00005 - 6 Stretch 2 7 1.93701 -0.00005 - 7 Stretch 2 8 1.93701 -0.00005 - 8 Bend 1 2 6 110.30221 0.00001 - 9 Bend 1 2 7 110.30221 0.00001 - 10 Bend 1 2 8 110.30221 0.00001 - 11 Bend 2 1 3 110.30221 0.00001 - 12 Bend 2 1 4 110.30221 0.00001 - 13 Bend 2 1 5 110.30221 0.00001 - 14 Bend 3 1 4 108.62760 -0.00001 - 15 Bend 3 1 5 108.62760 -0.00001 - 16 Bend 4 1 5 108.62760 -0.00001 - 17 Bend 6 2 7 108.62760 -0.00001 - 18 Bend 6 2 8 108.62760 -0.00001 - 19 Bend 7 2 8 108.62760 -0.00001 - 20 Torsion 3 1 2 6 180.00000 -0.00000 + 1 Stretch 1 2 1.55427 0.00002 + 2 Stretch 1 3 1.93747 0.00001 + 3 Stretch 1 4 1.93747 0.00001 + 4 Stretch 1 5 1.93747 0.00001 + 5 Stretch 2 6 1.93747 0.00001 + 6 Stretch 2 7 1.93747 0.00001 + 7 Stretch 2 8 1.93747 0.00001 + 8 Bend 1 2 6 110.28939 -0.00000 + 9 Bend 1 2 7 110.28939 -0.00000 + 10 Bend 1 2 8 110.28939 -0.00000 + 11 Bend 2 1 3 110.28939 -0.00000 + 12 Bend 2 1 4 110.28939 -0.00000 + 13 Bend 2 1 5 110.28939 -0.00000 + 14 Bend 3 1 4 108.64081 0.00000 + 15 Bend 3 1 5 108.64081 0.00000 + 16 Bend 4 1 5 108.64081 0.00000 + 17 Bend 6 2 7 108.64081 0.00000 + 18 Bend 6 2 8 108.64081 0.00000 + 19 Bend 7 2 8 108.64081 0.00000 + 20 Torsion 3 1 2 6 -180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 24 Torsion 4 1 2 7 -60.00000 -0.00000 25 Torsion 4 1 2 8 180.00000 0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 180.00000 -0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - + ---------------------- Optimization converged @@ -62866,7 +41128,7 @@ vdw 4 DOI 10.1002/jcc.21759 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -15528.35054864 -2.0D-06 0.00006 0.00003 0.00028 0.00040 217.0 +@ 4 -15528.03123833 -8.7D-09 0.00002 0.00000 0.00011 0.00017 1925.6 ok ok ok ok @@ -62875,137 +41137,137 @@ vdw 4 DOI 10.1002/jcc.21759 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.55416 -0.00006 - 2 Stretch 1 3 1.93701 -0.00005 - 3 Stretch 1 4 1.93701 -0.00005 - 4 Stretch 1 5 1.93701 -0.00005 - 5 Stretch 2 6 1.93701 -0.00005 - 6 Stretch 2 7 1.93701 -0.00005 - 7 Stretch 2 8 1.93701 -0.00005 - 8 Bend 1 2 6 110.30221 0.00001 - 9 Bend 1 2 7 110.30221 0.00001 - 10 Bend 1 2 8 110.30221 0.00001 - 11 Bend 2 1 3 110.30221 0.00001 - 12 Bend 2 1 4 110.30221 0.00001 - 13 Bend 2 1 5 110.30221 0.00001 - 14 Bend 3 1 4 108.62760 -0.00001 - 15 Bend 3 1 5 108.62760 -0.00001 - 16 Bend 4 1 5 108.62760 -0.00001 - 17 Bend 6 2 7 108.62760 -0.00001 - 18 Bend 6 2 8 108.62760 -0.00001 - 19 Bend 7 2 8 108.62760 -0.00001 - 20 Torsion 3 1 2 6 180.00000 -0.00000 + 1 Stretch 1 2 1.55427 0.00002 + 2 Stretch 1 3 1.93747 0.00001 + 3 Stretch 1 4 1.93747 0.00001 + 4 Stretch 1 5 1.93747 0.00001 + 5 Stretch 2 6 1.93747 0.00001 + 6 Stretch 2 7 1.93747 0.00001 + 7 Stretch 2 8 1.93747 0.00001 + 8 Bend 1 2 6 110.28939 -0.00000 + 9 Bend 1 2 7 110.28939 -0.00000 + 10 Bend 1 2 8 110.28939 -0.00000 + 11 Bend 2 1 3 110.28939 -0.00000 + 12 Bend 2 1 4 110.28939 -0.00000 + 13 Bend 2 1 5 110.28939 -0.00000 + 14 Bend 3 1 4 108.64081 0.00000 + 15 Bend 3 1 5 108.64081 0.00000 + 16 Bend 4 1 5 108.64081 0.00000 + 17 Bend 6 2 7 108.64081 0.00000 + 18 Bend 6 2 8 108.64081 0.00000 + 19 Bend 7 2 8 108.64081 0.00000 + 20 Torsion 3 1 2 6 -180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 -0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 -0.00000 24 Torsion 4 1 2 7 -60.00000 -0.00000 25 Torsion 4 1 2 8 180.00000 0.00000 26 Torsion 5 1 2 6 -60.00000 0.00000 - 27 Torsion 5 1 2 7 180.00000 -0.00000 + 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 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 0.00000000 -0.00000000 0.77707799 - 2 C 6.0000 -0.00000000 0.00000000 -0.77707799 - 3 Br 35.0000 -1.28458153 1.28458153 1.44916529 - 4 Br 35.0000 1.75477100 0.47018947 1.44916529 - 5 Br 35.0000 -0.47018947 -1.75477100 1.44916529 - 6 Br 35.0000 1.28458153 -1.28458153 -1.44916529 - 7 Br 35.0000 0.47018947 1.75477100 -1.44916529 - 8 Br 35.0000 -1.75477100 -0.47018947 -1.44916529 - + 1 C 6.0000 0.00000000 -0.00000000 0.77713625 + 2 C 6.0000 -0.00000000 0.00000000 -0.77713625 + 3 Br 35.0000 -1.28499266 1.28499266 1.44897634 + 4 Br 35.0000 1.75533262 0.47033996 1.44897634 + 5 Br 35.0000 -0.47033996 -1.75533262 1.44897634 + 6 Br 35.0000 1.28499266 -1.28499266 -1.44897634 + 7 Br 35.0000 0.47033996 1.75533262 -1.44897634 + 8 Br 35.0000 -1.75533262 -0.47033996 -1.44897634 + Atomic Mass ----------- - + C 12.000000 Br 79.916500 - - Effective nuclear repulsion energy (a.u.) 3380.1061477128 + + Effective nuclear repulsion energy (a.u.) 3379.5497212930 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - - + + 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 1.55416 -0.01139 - 2 Stretch 1 3 1.93701 -0.02209 - 3 Stretch 1 4 1.93701 -0.02209 - 4 Stretch 1 5 1.93701 -0.02209 - 5 Stretch 2 6 1.93701 -0.02209 - 6 Stretch 2 7 1.93701 -0.02209 - 7 Stretch 2 8 1.93701 -0.02209 - 8 Bend 1 2 6 110.30221 0.08829 - 9 Bend 1 2 7 110.30221 0.08829 - 10 Bend 1 2 8 110.30221 0.08829 - 11 Bend 2 1 3 110.30221 0.08829 - 12 Bend 2 1 4 110.30221 0.08829 - 13 Bend 2 1 5 110.30221 0.08829 - 14 Bend 3 1 4 108.62760 -0.09082 - 15 Bend 3 1 5 108.62760 -0.09082 - 16 Bend 4 1 5 108.62760 -0.09082 - 17 Bend 6 2 7 108.62760 -0.09082 - 18 Bend 6 2 8 108.62760 -0.09082 - 19 Bend 7 2 8 108.62760 -0.09082 - 20 Torsion 3 1 2 6 180.00000 0.00000 + 1 Stretch 1 2 1.55427 -0.01132 + 2 Stretch 1 3 1.93747 -0.02188 + 3 Stretch 1 4 1.93747 -0.02188 + 4 Stretch 1 5 1.93747 -0.02188 + 5 Stretch 2 6 1.93747 -0.02188 + 6 Stretch 2 7 1.93747 -0.02188 + 7 Stretch 2 8 1.93747 -0.02188 + 8 Bend 1 2 6 110.28939 0.08611 + 9 Bend 1 2 7 110.28939 0.08611 + 10 Bend 1 2 8 110.28939 0.08611 + 11 Bend 2 1 3 110.28939 0.08611 + 12 Bend 2 1 4 110.28939 0.08611 + 13 Bend 2 1 5 110.28939 0.08611 + 14 Bend 3 1 4 108.64081 -0.08854 + 15 Bend 3 1 5 108.64081 -0.08854 + 16 Bend 4 1 5 108.64081 -0.08854 + 17 Bend 6 2 7 108.64081 -0.08854 + 18 Bend 6 2 8 108.64081 -0.08854 + 19 Bend 7 2 8 108.64081 -0.08854 + 20 Torsion 3 1 2 6 -180.00000 0.00000 21 Torsion 3 1 2 7 60.00000 0.00000 22 Torsion 3 1 2 8 -60.00000 0.00000 23 Torsion 4 1 2 6 60.00000 0.00000 - 24 Torsion 4 1 2 7 -60.00000 -0.00000 + 24 Torsion 4 1 2 7 -60.00000 0.00000 25 Torsion 4 1 2 8 180.00000 0.00000 - 26 Torsion 5 1 2 6 -60.00000 -0.00000 + 26 Torsion 5 1 2 6 -60.00000 0.00000 27 Torsion 5 1 2 7 180.00000 0.00000 28 Torsion 5 1 2 8 60.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 C | 1 C | 2.93693 | 1.55416 - 3 Br | 1 C | 3.66041 | 1.93701 - 4 Br | 1 C | 3.66041 | 1.93701 - 5 Br | 1 C | 3.66041 | 1.93701 - 6 Br | 2 C | 3.66041 | 1.93701 - 7 Br | 2 C | 3.66041 | 1.93701 - 8 Br | 2 C | 3.66041 | 1.93701 + 2 C | 1 C | 2.93715 | 1.55427 + 3 Br | 1 C | 3.66128 | 1.93747 + 4 Br | 1 C | 3.66128 | 1.93747 + 5 Br | 1 C | 3.66128 | 1.93747 + 6 Br | 2 C | 3.66128 | 1.93747 + 7 Br | 2 C | 3.66128 | 1.93747 + 8 Br | 2 C | 3.66128 | 1.93747 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== @@ -63017,18 +41279,18 @@ vdw 4 DOI 10.1002/jcc.21759 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 C | 1 C | 3 Br | 110.30 - 2 C | 1 C | 4 Br | 110.30 - 2 C | 1 C | 5 Br | 110.30 - 3 Br | 1 C | 4 Br | 108.63 - 3 Br | 1 C | 5 Br | 108.63 - 4 Br | 1 C | 5 Br | 108.63 - 1 C | 2 C | 6 Br | 110.30 - 1 C | 2 C | 7 Br | 110.30 - 1 C | 2 C | 8 Br | 110.30 - 6 Br | 2 C | 7 Br | 108.63 - 6 Br | 2 C | 8 Br | 108.63 - 7 Br | 2 C | 8 Br | 108.63 + 2 C | 1 C | 3 Br | 110.29 + 2 C | 1 C | 4 Br | 110.29 + 2 C | 1 C | 5 Br | 110.29 + 3 Br | 1 C | 4 Br | 108.64 + 3 Br | 1 C | 5 Br | 108.64 + 4 Br | 1 C | 5 Br | 108.64 + 1 C | 2 C | 6 Br | 110.29 + 1 C | 2 C | 7 Br | 110.29 + 1 C | 2 C | 8 Br | 110.29 + 6 Br | 2 C | 7 Br | 108.64 + 6 Br | 2 C | 8 Br | 108.64 + 7 Br | 2 C | 8 Br | 108.64 ------------------------------------------------------------------------------ number of included internuclear angles: 12 ============================================================================== @@ -63036,13 +41298,13 @@ vdw 4 DOI 10.1002/jcc.21759 - Task times cpu: 152.3s wall: 153.7s - - + Task times cpu: 1428.3s wall: 1428.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -63056,18 +41318,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 58 + maximum number of blocks 26 66 current total bytes 0 0 - maximum total bytes 353544 59289848 - maximum total K-bytes 354 59290 - maximum total M-bytes 1 60 - - + maximum total bytes 273390280 85803672 + maximum total K-bytes 273391 85804 + maximum total M-bytes 274 86 + + 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, @@ -63093,7 +41355,7 @@ MA usage statistics: "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, M. Valiev, W. A. de Jong, @@ -63116,4 +41378,4 @@ MA usage statistics: 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: 214.9s wall: 217.0s + Total times cpu: 1925.6s wall: 1925.6s