argument 1 = azo_excit_pbe.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = primary program = nwchem date = Sun Oct 18 20:50:44 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = azo_excit_pbe.nw prefix = azoexcit. data base = ./azoexcit.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 13107200 doubles = 100.0 Mbytes stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2 symmetry detected ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 -0.35948645 5.62166219 0.00068888 2 C 6.0000 -0.20383714 4.54036614 0.00038579 3 C 6.0000 -1.30734038 3.67398509 0.00477952 4 H 1.0000 -2.32008418 4.08398617 0.00868804 5 C 6.0000 -1.12066130 2.29464346 0.00435686 6 H 1.0000 -1.96281599 1.60271428 0.00753199 7 C 6.0000 0.18478197 1.76854511 -0.00021452 8 N 7.0000 0.49820832 0.38357563 -0.00062340 9 C 6.0000 1.28668632 2.63692092 -0.00445817 10 H 1.0000 2.28665311 2.19898136 -0.00777331 11 C 6.0000 1.09333657 4.01959317 -0.00432287 12 H 1.0000 1.95475999 4.69091614 -0.00793135 13 H 1.0000 0.35948645 -5.62166219 0.00068888 14 C 6.0000 0.20383714 -4.54036614 0.00038579 15 C 6.0000 -1.09333657 -4.01959317 -0.00432287 16 H 1.0000 -1.95475999 -4.69091614 -0.00793135 17 C 6.0000 -1.28668632 -2.63692092 -0.00445817 18 H 1.0000 -2.28665311 -2.19898136 -0.00777331 19 C 6.0000 -0.18478197 -1.76854511 -0.00021452 20 N 7.0000 -0.49820832 -0.38357563 -0.00062340 21 C 6.0000 1.12066130 -2.29464346 0.00435686 22 H 1.0000 1.96281599 -1.60271428 0.00753199 23 C 6.0000 1.30734038 -3.67398509 0.00477952 24 H 1.0000 2.32008418 -4.08398617 0.00868804 Atomic Mass ----------- H 1.007825 C 12.000000 N 14.003070 Effective nuclear repulsion energy (a.u.) 748.2603997455 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2 Group number 4 Group order 2 No. of unique centers 12 Symmetry unique atoms 1 2 3 4 5 6 7 8 9 10 11 12 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.09244 2 Stretch 2 3 1.40298 3 Stretch 2 11 1.39781 4 Stretch 3 4 1.09260 5 Stretch 3 5 1.39192 6 Stretch 5 6 1.08995 7 Stretch 5 7 1.40747 8 Stretch 7 8 1.41999 9 Stretch 7 9 1.40296 10 Stretch 8 20 1.25752 11 Stretch 9 10 1.09167 12 Stretch 9 11 1.39613 13 Stretch 11 12 1.09213 14 Stretch 13 14 1.09244 15 Stretch 14 15 1.39781 16 Stretch 14 23 1.40298 17 Stretch 15 16 1.09213 18 Stretch 15 17 1.39613 19 Stretch 17 18 1.09167 20 Stretch 17 19 1.40296 21 Stretch 19 20 1.41999 22 Stretch 19 21 1.40747 23 Stretch 21 22 1.08995 24 Stretch 21 23 1.39192 25 Stretch 23 24 1.09260 26 Bend 1 2 3 119.94461 27 Bend 1 2 11 120.06501 28 Bend 2 3 4 119.82408 29 Bend 2 3 5 120.42836 30 Bend 2 11 9 119.83418 31 Bend 2 11 12 120.19658 32 Bend 3 2 11 119.99037 33 Bend 3 5 6 121.69938 34 Bend 3 5 7 119.65704 35 Bend 4 3 5 119.74756 36 Bend 5 7 8 124.70103 37 Bend 5 7 9 119.81019 38 Bend 6 5 7 118.64358 39 Bend 7 8 20 114.84147 40 Bend 7 9 10 118.10858 41 Bend 7 9 11 120.27986 42 Bend 8 7 9 115.48878 43 Bend 8 20 19 114.84147 44 Bend 9 11 12 119.96924 45 Bend 10 9 11 121.61156 46 Bend 13 14 15 120.06501 47 Bend 13 14 23 119.94461 48 Bend 14 15 16 120.19658 49 Bend 14 15 17 119.83418 50 Bend 14 23 21 120.42836 51 Bend 14 23 24 119.82408 52 Bend 15 14 23 119.99037 53 Bend 15 17 18 121.61156 54 Bend 15 17 19 120.27986 55 Bend 16 15 17 119.96924 56 Bend 17 19 20 115.48878 57 Bend 17 19 21 119.81019 58 Bend 18 17 19 118.10858 59 Bend 19 21 22 118.64358 60 Bend 19 21 23 119.65704 61 Bend 20 19 21 124.70103 62 Bend 21 23 24 119.74756 63 Bend 22 21 23 121.69938 64 Torsion 1 2 3 4 -0.01168 65 Torsion 1 2 3 5 179.99614 66 Torsion 1 2 11 9 179.98907 67 Torsion 1 2 11 12 -0.01336 68 Torsion 2 3 5 6 -179.98860 69 Torsion 2 3 5 7 0.01408 70 Torsion 2 11 9 7 0.01538 71 Torsion 2 11 9 10 -179.98158 72 Torsion 3 2 11 9 -0.00850 73 Torsion 3 2 11 12 179.98907 74 Torsion 3 5 7 8 179.97715 75 Torsion 3 5 7 9 -0.00718 76 Torsion 4 3 2 11 179.98590 77 Torsion 4 3 5 6 0.01921 78 Torsion 4 3 5 7 -179.97811 79 Torsion 5 3 2 11 -0.00628 80 Torsion 5 7 8 20 0.20729 81 Torsion 5 7 9 10 179.98951 82 Torsion 5 7 9 11 -0.00756 83 Torsion 6 5 7 8 -0.02026 84 Torsion 6 5 7 9 179.99542 85 Torsion 7 8 20 19 -179.96364 86 Torsion 7 9 11 12 -179.98220 87 Torsion 8 7 9 10 0.00379 88 Torsion 8 7 9 11 -179.99328 89 Torsion 8 20 19 17 -179.80778 90 Torsion 8 20 19 21 0.20729 91 Torsion 9 7 8 20 -179.80778 92 Torsion 10 9 11 12 0.02084 93 Torsion 13 14 15 16 -0.01336 94 Torsion 13 14 15 17 179.98907 95 Torsion 13 14 23 21 179.99614 96 Torsion 13 14 23 24 -0.01168 97 Torsion 14 15 17 18 -179.98158 98 Torsion 14 15 17 19 0.01538 99 Torsion 14 23 21 19 0.01408 100 Torsion 14 23 21 22 -179.98860 101 Torsion 15 14 23 21 -0.00628 102 Torsion 15 14 23 24 179.98590 103 Torsion 15 17 19 20 -179.99328 104 Torsion 15 17 19 21 -0.00756 105 Torsion 16 15 14 23 179.98907 106 Torsion 16 15 17 18 0.02084 107 Torsion 16 15 17 19 -179.98220 108 Torsion 17 15 14 23 -0.00850 109 Torsion 17 19 21 22 179.99542 110 Torsion 17 19 21 23 -0.00718 111 Torsion 18 17 19 20 0.00379 112 Torsion 18 17 19 21 179.98951 113 Torsion 19 21 23 24 -179.97811 114 Torsion 20 19 21 22 -0.02026 115 Torsion 20 19 21 23 179.97715 116 Torsion 22 21 23 24 0.01921 XYZ format geometry ------------------- 24 geometry H -0.35948645 5.62166219 0.00068888 C -0.20383714 4.54036614 0.00038579 C -1.30734038 3.67398509 0.00477952 H -2.32008418 4.08398617 0.00868804 C -1.12066130 2.29464346 0.00435686 H -1.96281599 1.60271428 0.00753199 C 0.18478197 1.76854511 -0.00021452 N 0.49820832 0.38357563 -0.00062340 C 1.28668632 2.63692092 -0.00445817 H 2.28665311 2.19898136 -0.00777331 C 1.09333657 4.01959317 -0.00432287 H 1.95475999 4.69091614 -0.00793135 H 0.35948645 -5.62166219 0.00068888 C 0.20383714 -4.54036614 0.00038579 C -1.09333657 -4.01959317 -0.00432287 H -1.95475999 -4.69091614 -0.00793135 C -1.28668632 -2.63692092 -0.00445817 H -2.28665311 -2.19898136 -0.00777331 C -0.18478197 -1.76854511 -0.00021452 N -0.49820832 -0.38357563 -0.00062340 C 1.12066130 -2.29464346 0.00435686 H 1.96281599 -1.60271428 0.00753199 C 1.30734038 -3.67398509 0.00477952 H 2.32008418 -4.08398617 0.00868804 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 C | 1 H | 2.06441 | 1.09244 3 C | 2 C | 2.65125 | 1.40298 4 H | 3 C | 2.06471 | 1.09260 5 C | 3 C | 2.63034 | 1.39192 6 H | 5 C | 2.05972 | 1.08995 7 C | 5 C | 2.65974 | 1.40747 8 N | 7 C | 2.68340 | 1.41999 9 C | 7 C | 2.65120 | 1.40296 10 H | 9 C | 2.06295 | 1.09167 11 C | 2 C | 2.64149 | 1.39781 11 C | 9 C | 2.63829 | 1.39613 12 H | 11 C | 2.06382 | 1.09213 14 C | 13 H | 2.06441 | 1.09244 15 C | 14 C | 2.64149 | 1.39781 16 H | 15 C | 2.06382 | 1.09213 17 C | 15 C | 2.63829 | 1.39613 18 H | 17 C | 2.06295 | 1.09167 19 C | 17 C | 2.65120 | 1.40296 20 N | 8 N | 2.37638 | 1.25752 20 N | 19 C | 2.68340 | 1.41999 21 C | 19 C | 2.65974 | 1.40747 22 H | 21 C | 2.05972 | 1.08995 23 C | 14 C | 2.65125 | 1.40298 23 C | 21 C | 2.63034 | 1.39192 24 H | 23 C | 2.06471 | 1.09260 ------------------------------------------------------------------------------ number of included internuclear distances: 25 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 H | 2 C | 3 C | 119.94 1 H | 2 C | 11 C | 120.07 3 C | 2 C | 11 C | 119.99 2 C | 3 C | 4 H | 119.82 2 C | 3 C | 5 C | 120.43 4 H | 3 C | 5 C | 119.75 3 C | 5 C | 6 H | 121.70 3 C | 5 C | 7 C | 119.66 6 H | 5 C | 7 C | 118.64 5 C | 7 C | 8 N | 124.70 5 C | 7 C | 9 C | 119.81 8 N | 7 C | 9 C | 115.49 7 C | 8 N | 20 N | 114.84 7 C | 9 C | 10 H | 118.11 7 C | 9 C | 11 C | 120.28 10 H | 9 C | 11 C | 121.61 2 C | 11 C | 9 C | 119.83 2 C | 11 C | 12 H | 120.20 9 C | 11 C | 12 H | 119.97 13 H | 14 C | 15 C | 120.07 13 H | 14 C | 23 C | 119.94 15 C | 14 C | 23 C | 119.99 14 C | 15 C | 16 H | 120.20 14 C | 15 C | 17 C | 119.83 16 H | 15 C | 17 C | 119.97 15 C | 17 C | 18 H | 121.61 15 C | 17 C | 19 C | 120.28 18 H | 17 C | 19 C | 118.11 17 C | 19 C | 20 N | 115.49 17 C | 19 C | 21 C | 119.81 20 N | 19 C | 21 C | 124.70 8 N | 20 N | 19 C | 114.84 19 C | 21 C | 22 H | 118.64 19 C | 21 C | 23 C | 119.66 22 H | 21 C | 23 C | 121.70 14 C | 23 C | 21 C | 120.43 14 C | 23 C | 24 H | 119.82 21 C | 23 C | 24 H | 119.75 ------------------------------------------------------------------------------ number of included internuclear angles: 38 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * cc-pVDZ on all atoms NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 P 7.27000000E-01 1.000000 C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.66500000E+03 0.000692 1 S 1.00000000E+03 0.005329 1 S 2.28000000E+02 0.027077 1 S 6.47100000E+01 0.101718 1 S 2.10600000E+01 0.274740 1 S 7.49500000E+00 0.448564 1 S 2.79700000E+00 0.285074 1 S 5.21500000E-01 0.015204 2 S 6.66500000E+03 -0.000146 2 S 1.00000000E+03 -0.001154 2 S 2.28000000E+02 -0.005725 2 S 6.47100000E+01 -0.023312 2 S 2.10600000E+01 -0.063955 2 S 7.49500000E+00 -0.149981 2 S 2.79700000E+00 -0.127262 2 S 5.21500000E-01 0.544529 3 S 1.59600000E-01 1.000000 4 P 9.43900000E+00 0.038109 4 P 2.00200000E+00 0.209480 4 P 5.45600000E-01 0.508557 5 P 1.51700000E-01 1.000000 6 D 5.50000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.04600000E+03 0.000700 1 S 1.35700000E+03 0.005389 1 S 3.09300000E+02 0.027406 1 S 8.77300000E+01 0.103207 1 S 2.85600000E+01 0.278723 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 2 S 8.77300000E+01 -0.024544 2 S 2.85600000E+01 -0.067459 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 3 S 2.24800000E-01 1.000000 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 5 P 2.18500000E-01 1.000000 6 D 8.17000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p C cc-pVDZ 6 14 3s2p1d N cc-pVDZ 6 14 3s2p1d Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p C cc-pVDZ 6 14 3s2p1d N cc-pVDZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a 123 b 123 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 24 No. of electrons : 96 Alpha electrons : 48 Beta electrons : 48 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 246 number of shells: 114 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- H 0.35 45 15.0 434 C 0.70 49 16.0 434 N 0.65 49 14.0 434 Grid pruning is: on Number of quadrature shells: 1136 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 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -565.58658960 Non-variational initial energy ------------------------------ Total energy = -575.132359 1-e energy = -2246.540977 2-e energy = 923.148218 HOMO = -0.234061 LUMO = -0.103478 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a 2 b Orbital symmetries: 1 a 2 b 3 b 4 a 5 b 6 a 7 b 8 a 9 b 10 a 11 b 12 a 13 b 14 a 15 a 16 b 17 a 18 b 19 b 20 a 21 a 22 b 23 a 24 b 25 a 26 b 27 a 28 b 29 a 30 b 31 a 32 b 33 a 34 b 35 a 36 a 37 b 38 b 39 a 40 a 41 b 42 b 43 a 44 b 45 b 46 a 47 a 48 a 49 b 50 b 51 a 52 a 53 b 54 b 55 a 56 b 57 a 58 a Time after variat. SCF: 11.3 Time prior to 1st pass: 11.3 Grid_pts file = ./azoexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 178 Max. recs in file = 10375689 Grid integrated density: 95.999861036814 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 139 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Memory utilization after 1st SCF pass: Heap Space remaining (MW): 10.90 10902544 Stack Space remaining (MW): 13.11 13105116 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -571.9575582703 -1.32D+03 5.91D-03 1.29D+00 62.4 Grid integrated density: 95.999890902178 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 144 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 2 -572.0298181459 -7.23D-02 7.63D-03 3.97D-01 106.4 Grid integrated density: 95.999886218378 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 3 -571.9624947797 6.73D-02 5.45D-03 7.77D-01 149.7 Grid integrated density: 95.999882756997 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 140 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 4 -572.0802457094 -1.18D-01 7.71D-04 3.48D-02 192.9 Grid integrated density: 95.999884962414 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 145 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 5 -572.0847997218 -4.55D-03 3.19D-04 7.73D-03 236.0 Grid integrated density: 95.999884800814 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 112 vectors were symmetry contaminated Symmetry fudging Resetting Diis d= 0,ls=0.0,diis 6 -572.0858324727 -1.03D-03 1.04D-04 3.52D-04 286.5 Grid integrated density: 95.999884588632 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 7 -572.0858726954 -4.02D-05 8.53D-05 6.84D-05 337.2 Grid integrated density: 95.999884630601 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 8 -572.0858429583 2.97D-05 5.47D-05 2.72D-04 393.5 Grid integrated density: 95.999884612671 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 9 -572.0858802840 -3.73D-05 1.25D-05 1.21D-05 444.0 Grid integrated density: 95.999884592381 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 10 -572.0858819436 -1.66D-06 5.42D-06 7.92D-07 494.6 Grid integrated density: 95.999884598704 Requested integration accuracy: 0.10E-05 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 11 -572.0858820530 -1.09D-07 1.89D-06 8.56D-08 545.0 Total DFT energy = -572.085882053031 One electron energy = -2257.145361727176 Coulomb energy = 1018.676748433294 Exchange-Corr. energy = -81.877668504636 Nuclear repulsion energy = 748.260399745488 Numeric. integr. density = 95.999884598704 Total iterative time = 533.7s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a 25.0 25.0 b 23.0 23.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.403420D+01 Symmetry=a MO Center= -1.4D-16, 1.2D-16, -6.2D-04, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.711954 8 N s 195 0.711954 20 N s Vector 2 Occ=2.000000D+00 E=-1.403402D+01 Symmetry=b MO Center= -3.6D-15, -3.0D-14, -6.2D-04, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.711953 8 N s 195 -0.711953 20 N s 74 -0.026728 8 N s 197 0.026728 20 N s Vector 3 Occ=2.000000D+00 E=-9.927574D+00 Symmetry=b MO Center= 1.3D-17, 3.6D-16, -2.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.712520 7 C s 181 -0.712520 19 C s Vector 4 Occ=2.000000D+00 E=-9.927573D+00 Symmetry=a MO Center= 3.7D-17, 1.4D-15, -2.1D-04, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.712488 7 C s 181 0.712488 19 C s Vector 5 Occ=2.000000D+00 E=-9.909585D+00 Symmetry=b MO Center= -4.0D-17, -8.9D-16, 3.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.709202 2 C s 129 -0.709202 14 C s 20 0.049119 3 C s 228 -0.049119 23 C s 105 0.046322 11 C s 143 -0.046322 15 C s Vector 6 Occ=2.000000D+00 E=-9.909585D+00 Symmetry=a MO Center= 2.1D-18, -1.8D-16, 3.9D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.709209 2 C s 129 0.709209 14 C s 20 0.049037 3 C s 228 0.049037 23 C s 105 0.046196 11 C s 143 0.046196 15 C s Vector 7 Occ=2.000000D+00 E=-9.907638D+00 Symmetry=b MO Center= 2.4D-16, -1.8D-15, 4.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.709658 3 C s 228 -0.709658 23 C s 6 -0.047757 2 C s 129 0.047757 14 C s 105 -0.034061 11 C s 143 0.034061 15 C s 39 0.026724 5 C s 209 -0.026724 21 C s Vector 8 Occ=2.000000D+00 E=-9.907637D+00 Symmetry=a MO Center= -6.9D-16, 1.1D-15, 4.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.709539 3 C s 228 0.709539 23 C s 6 -0.047540 2 C s 129 -0.047540 14 C s 105 -0.036048 11 C s 143 -0.036048 15 C s 39 0.026722 5 C s 209 0.026722 21 C s Vector 9 Occ=2.000000D+00 E=-9.907405D+00 Symmetry=b MO Center= 2.0D-16, -1.1D-16, -4.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.705413 11 C s 143 -0.705413 15 C s 86 0.081740 9 C s 162 -0.081740 17 C s 6 -0.049353 2 C s 129 0.049353 14 C s 20 0.031216 3 C s 228 -0.031216 23 C s Vector 10 Occ=2.000000D+00 E=-9.907404D+00 Symmetry=a MO Center= 3.6D-16, 1.5D-15, -4.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 105 0.705299 11 C s 143 0.705299 15 C s 86 0.081607 9 C s 162 0.081607 17 C s 6 -0.049370 2 C s 129 -0.049370 14 C s 20 0.033194 3 C s 228 0.033194 23 C s Vector 11 Occ=2.000000D+00 E=-9.906139D+00 Symmetry=a MO Center= -2.5D-16, 2.3D-16, -4.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.707890 9 C s 162 0.707890 17 C s 105 -0.082743 11 C s 143 -0.082743 15 C s Vector 12 Occ=2.000000D+00 E=-9.906138D+00 Symmetry=b MO Center= -2.6D-16, 3.2D-16, -4.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.707811 9 C s 162 -0.707811 17 C s 105 -0.082792 11 C s 143 0.082792 15 C s Vector 13 Occ=2.000000D+00 E=-9.903603D+00 Symmetry=b MO Center= -3.7D-16, 9.1D-16, 4.4D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.712115 5 C s 209 -0.712115 21 C s 20 -0.027577 3 C s 228 0.027577 23 C s Vector 14 Occ=2.000000D+00 E=-9.903602D+00 Symmetry=a MO Center= -8.4D-16, 2.4D-15, 4.4D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.712090 5 C s 209 0.712090 21 C s 20 -0.027538 3 C s 228 -0.027538 23 C s Vector 15 Occ=2.000000D+00 E=-9.459000D-01 Symmetry=a MO Center= 3.2D-15, 1.4D-15, -5.1D-04, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.300031 8 N s 196 0.300031 20 N s 74 0.256874 8 N s 197 0.256874 20 N s 75 -0.145170 8 N px 198 0.145170 20 N px 59 0.088891 7 C s 182 0.088891 19 C s 62 -0.062210 7 C py 185 0.062210 19 C py Vector 16 Occ=2.000000D+00 E=-7.953689D-01 Symmetry=b MO Center= -8.4D-11, -2.5D-09, -1.4D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.174816 7 C s 182 -0.174816 19 C s 87 0.126952 9 C s 163 -0.126952 17 C s 40 0.119880 5 C s 210 -0.119880 21 C s 60 0.110398 7 C s 183 -0.110398 19 C s 106 0.101929 11 C s 144 -0.101929 15 C s Vector 17 Occ=2.000000D+00 E=-7.792368D-01 Symmetry=a MO Center= -4.1D-11, 3.7D-09, -2.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.132183 2 C s 106 0.131865 11 C s 130 0.132183 14 C s 144 0.131865 15 C s 21 0.128329 3 C s 229 0.128329 23 C s 87 0.124711 9 C s 163 0.124711 17 C s 40 0.116658 5 C s 210 0.116658 21 C s Vector 18 Occ=2.000000D+00 E=-7.246463D-01 Symmetry=b MO Center= 2.9D-10, -1.1D-09, -6.2D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.162767 8 N s 197 0.162767 20 N s 7 0.154214 2 C s 130 -0.154214 14 C s 59 -0.149158 7 C s 182 0.149158 19 C s 73 -0.135973 8 N s 196 0.135973 20 N s 76 -0.125284 8 N py 199 -0.125284 20 N py Vector 19 Occ=2.000000D+00 E=-6.825511D-01 Symmetry=a MO Center= 1.2D-10, -1.0D-08, 1.5D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.175386 9 C s 163 -0.175386 17 C s 21 0.173152 3 C s 229 0.173152 23 C s 40 0.120093 5 C s 210 0.120093 21 C s 106 -0.111536 11 C s 144 -0.111536 15 C s 88 -0.103948 9 C s 164 -0.103948 17 C s Vector 20 Occ=2.000000D+00 E=-6.816719D-01 Symmetry=b MO Center= -4.3D-11, 1.1D-08, 1.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.162765 5 C s 210 -0.162765 21 C s 106 -0.158870 11 C s 144 0.158870 15 C s 87 -0.148223 9 C s 163 0.148223 17 C s 21 0.147159 3 C s 229 -0.147159 23 C s 41 0.091587 5 C s 211 -0.091587 21 C s Vector 21 Occ=2.000000D+00 E=-6.726719D-01 Symmetry=a MO Center= -2.7D-11, -6.0D-10, -1.9D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.166952 2 C s 130 0.166952 14 C s 59 -0.161488 7 C s 182 -0.161488 19 C s 40 -0.140986 5 C s 210 -0.140986 21 C s 106 0.134089 11 C s 144 0.134089 15 C s 8 0.099409 2 C s 131 0.099409 14 C s Vector 22 Occ=2.000000D+00 E=-6.140581D-01 Symmetry=b MO Center= -4.4D-10, -3.5D-10, 6.5D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.182942 8 N s 197 -0.182942 20 N s 7 0.163879 2 C s 130 -0.163879 14 C s 62 -0.158704 7 C py 185 -0.158704 19 C py 73 0.153325 8 N s 196 -0.153325 20 N s 40 -0.121074 5 C s 210 0.121074 21 C s Vector 23 Occ=2.000000D+00 E=-5.588493D-01 Symmetry=a MO Center= 1.2D-10, -3.5D-10, 1.3D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.141365 7 C px 184 0.141365 19 C px 40 0.140278 5 C s 210 0.140278 21 C s 106 0.135126 11 C s 144 0.135126 15 C s 90 0.134214 9 C py 166 -0.134214 17 C py 76 -0.122654 8 N py 199 0.122654 20 N py Vector 24 Occ=2.000000D+00 E=-5.532632D-01 Symmetry=b MO Center= 1.6D-10, 7.5D-10, 8.1D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.152526 7 C px 184 0.152526 19 C px 21 0.136375 3 C s 229 -0.136375 23 C s 9 -0.134586 2 C px 132 -0.134586 14 C px 87 0.131085 9 C s 163 -0.131085 17 C s 106 -0.114386 11 C s 144 0.114386 15 C s Vector 25 Occ=2.000000D+00 E=-5.391030D-01 Symmetry=a MO Center= 5.9D-11, -5.0D-10, 2.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.140417 3 C s 229 0.140417 23 C s 87 0.131495 9 C s 163 0.131495 17 C s 59 -0.125267 7 C s 182 -0.125267 19 C s 109 -0.116286 11 C py 147 0.116286 15 C py 43 0.111649 5 C py 213 -0.111649 21 C py Vector 26 Occ=2.000000D+00 E=-5.086961D-01 Symmetry=b MO Center= 7.1D-10, 5.6D-10, -5.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.145925 7 C py 185 0.145925 19 C py 42 0.143126 5 C px 212 0.143126 21 C px 89 -0.121505 9 C px 119 -0.121894 12 H s 157 0.121894 16 H s 165 -0.121505 17 C px 108 -0.119060 11 C px 146 -0.119060 15 C px Vector 27 Occ=2.000000D+00 E=-4.768066D-01 Symmetry=a MO Center= -2.5D-10, 2.0D-09, -5.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 -0.158646 8 N py 199 0.158646 20 N py 62 0.149138 7 C py 185 -0.149138 19 C py 23 0.127169 3 C px 231 -0.127169 23 C px 42 0.125532 5 C px 119 -0.125035 12 H s 157 -0.125035 16 H s 212 -0.125532 21 C px Vector 28 Occ=2.000000D+00 E=-4.514074D-01 Symmetry=b MO Center= 4.0D-11, -6.8D-09, 2.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.189559 8 N s 197 0.189559 20 N s 10 0.183060 2 C py 133 0.183060 14 C py 1 0.175325 1 H s 124 -0.175325 13 H s 88 0.148389 9 C s 164 -0.148389 17 C s 43 -0.144677 5 C py 213 -0.144677 21 C py Vector 29 Occ=2.000000D+00 E=-4.310087D-01 Symmetry=a MO Center= -1.6D-11, 4.7D-09, -2.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.161571 1 H s 124 0.161571 13 H s 76 -0.156089 8 N py 199 0.156089 20 N py 43 -0.147063 5 C py 88 0.147714 9 C s 164 0.147714 17 C s 213 0.147063 21 C py 10 0.142569 2 C py 133 -0.142569 14 C py Vector 30 Occ=2.000000D+00 E=-4.196519D-01 Symmetry=b MO Center= 1.7D-10, -3.4D-09, 1.1D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 90 0.174775 9 C py 166 0.174775 17 C py 24 0.170679 3 C py 232 0.170679 23 C py 9 -0.153499 2 C px 132 -0.153499 14 C px 109 -0.152438 11 C py 147 -0.152438 15 C py 61 -0.142002 7 C px 184 -0.142002 19 C px Vector 31 Occ=2.000000D+00 E=-4.021447D-01 Symmetry=a MO Center= -4.3D-10, 2.3D-09, 4.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.189935 7 C s 183 0.189935 19 C s 108 0.172682 11 C px 146 -0.172682 15 C px 24 0.166725 3 C py 232 -0.166725 23 C py 42 0.163316 5 C px 212 -0.163316 21 C px 8 -0.148280 2 C s 131 -0.148280 14 C s Vector 32 Occ=2.000000D+00 E=-3.925598D-01 Symmetry=b MO Center= -1.3D-09, 6.4D-09, 2.7D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -0.201615 7 C s 183 0.201615 19 C s 8 0.185807 2 C s 131 -0.185807 14 C s 34 -0.159615 4 H s 242 0.159615 24 H s 23 0.158803 3 C px 119 -0.158666 12 H s 157 0.158666 16 H s 231 0.158803 23 C px Vector 33 Occ=2.000000D+00 E=-3.871279D-01 Symmetry=a MO Center= -2.5D-12, 3.4D-10, 1.9D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.333533 8 N pz 200 0.333533 20 N pz 80 0.193112 8 N pz 203 0.193112 20 N pz 63 0.187666 7 C pz 186 0.187666 19 C pz 66 0.092052 7 C pz 189 0.092052 19 C pz 44 0.088155 5 C pz 214 0.088155 21 C pz Vector 34 Occ=2.000000D+00 E=-3.808540D-01 Symmetry=a MO Center= 8.5D-11, -4.7D-09, -8.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.185523 7 C py 185 -0.185523 19 C py 23 -0.173629 3 C px 231 0.173629 23 C px 10 0.170985 2 C py 133 -0.170985 14 C py 76 -0.152027 8 N py 199 0.152027 20 N py 89 -0.147396 9 C px 165 0.147396 17 C px Vector 35 Occ=2.000000D+00 E=-3.780959D-01 Symmetry=b MO Center= 3.2D-10, -1.9D-09, 2.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.172873 3 C px 231 0.172873 23 C px 89 0.161462 9 C px 108 0.161672 11 C px 146 0.161672 15 C px 165 0.161462 17 C px 42 0.153062 5 C px 212 0.153062 21 C px 34 -0.138019 4 H s 119 0.138313 12 H s Vector 36 Occ=2.000000D+00 E=-3.760860D-01 Symmetry=a MO Center= 2.1D-10, 1.5D-10, 1.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.153772 3 C px 231 -0.153772 23 C px 43 0.149810 5 C py 89 0.149545 9 C px 165 -0.149545 17 C px 213 -0.149810 21 C py 53 -0.144283 6 H s 223 -0.144283 22 H s 109 0.143381 11 C py 147 -0.143381 15 C py Vector 37 Occ=2.000000D+00 E=-3.445643D-01 Symmetry=b MO Center= -1.0D-10, 1.5D-10, -1.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.244615 8 N s 197 -0.244615 20 N s 90 0.182616 9 C py 166 0.182616 17 C py 75 0.180726 8 N px 198 0.180726 20 N px 109 -0.169990 11 C py 147 -0.169990 15 C py 73 0.149479 8 N s 196 -0.149479 20 N s Vector 38 Occ=2.000000D+00 E=-3.398042D-01 Symmetry=b MO Center= -8.0D-13, -5.0D-12, -3.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.194748 7 C pz 186 -0.194748 19 C pz 91 0.165065 9 C pz 167 -0.165065 17 C pz 44 0.159757 5 C pz 214 -0.159757 21 C pz 110 0.150126 11 C pz 148 -0.150126 15 C pz 25 0.147819 3 C pz 233 -0.147819 23 C pz Vector 39 Occ=2.000000D+00 E=-3.188572D-01 Symmetry=a MO Center= 1.9D-10, -2.0D-10, -5.0D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.184342 1 H s 124 0.184342 13 H s 90 0.176340 9 C py 166 -0.176340 17 C py 109 -0.175372 11 C py 147 0.175372 15 C py 10 0.173340 2 C py 133 -0.173340 14 C py 24 -0.138774 3 C py 232 0.138774 23 C py Vector 40 Occ=2.000000D+00 E=-3.159327D-01 Symmetry=a MO Center= 2.3D-13, -1.8D-13, 2.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.193954 2 C pz 77 -0.194095 8 N pz 134 0.193954 14 C pz 200 -0.194095 20 N pz 110 0.177695 11 C pz 148 0.177695 15 C pz 25 0.173737 3 C pz 233 0.173737 23 C pz 80 -0.125512 8 N pz 91 0.125738 9 C pz Vector 41 Occ=2.000000D+00 E=-3.149383D-01 Symmetry=b MO Center= 3.0D-11, 5.3D-10, 1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.205388 5 C py 213 -0.205388 21 C py 24 0.202925 3 C py 232 0.202925 23 C py 10 -0.173350 2 C py 133 -0.173350 14 C py 1 -0.158455 1 H s 124 0.158455 13 H s 53 0.154139 6 H s 223 -0.154139 22 H s Vector 42 Occ=2.000000D+00 E=-3.008857D-01 Symmetry=a MO Center= 6.2D-10, 2.0D-09, -1.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.170027 7 C px 184 0.170027 19 C px 119 -0.160612 12 H s 157 -0.160612 16 H s 9 0.158217 2 C px 132 -0.158217 14 C px 89 0.157274 9 C px 165 -0.157274 17 C px 53 -0.156402 6 H s 223 -0.156402 22 H s Vector 43 Occ=2.000000D+00 E=-2.988795D-01 Symmetry=b MO Center= -4.0D-10, -2.3D-09, 2.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.205667 7 C px 184 0.205667 19 C px 42 -0.167127 5 C px 212 -0.167127 21 C px 9 -0.156162 2 C px 89 -0.155672 9 C px 132 -0.156162 14 C px 165 -0.155672 17 C px 34 -0.151468 4 H s 242 0.151468 24 H s Vector 44 Occ=2.000000D+00 E=-2.515260D-01 Symmetry=b MO Center= -5.9D-12, 1.7D-10, -1.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.246571 7 C pz 186 0.246571 19 C pz 11 0.238117 2 C pz 134 -0.238117 14 C pz 66 -0.154195 7 C pz 189 0.154195 19 C pz 25 0.152701 3 C pz 233 -0.152701 23 C pz 14 0.149158 2 C pz 137 -0.149158 14 C pz Vector 45 Occ=2.000000D+00 E=-2.340199D-01 Symmetry=b MO Center= 5.0D-13, 1.4D-14, 9.9D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.225397 5 C pz 214 -0.225397 21 C pz 110 -0.223871 11 C pz 148 0.223871 15 C pz 25 0.205575 3 C pz 233 -0.205575 23 C pz 91 -0.203613 9 C pz 167 0.203613 17 C pz 113 -0.146116 11 C pz 151 0.146116 15 C pz Vector 46 Occ=2.000000D+00 E=-2.339093D-01 Symmetry=a MO Center= 1.1D-11, -1.4D-11, 1.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.221464 3 C pz 233 0.221464 23 C pz 91 -0.219450 9 C pz 167 -0.219450 17 C pz 44 0.211067 5 C pz 214 0.211067 21 C pz 110 -0.209376 11 C pz 148 -0.209376 15 C pz 28 0.144886 3 C pz 236 0.144886 23 C pz Vector 47 Occ=2.000000D+00 E=-2.098795D-01 Symmetry=a MO Center= 7.4D-12, -1.7D-10, -3.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.236792 2 C pz 134 0.236792 14 C pz 63 -0.220306 7 C pz 186 -0.220306 19 C pz 77 0.182091 8 N pz 200 0.182091 20 N pz 14 0.166935 2 C pz 44 -0.167293 5 C pz 137 0.166935 14 C pz 214 -0.167293 21 C pz Vector 48 Occ=2.000000D+00 E=-1.811857D-01 Symmetry=a MO Center= -4.5D-11, -7.8D-11, -1.7D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.393596 8 N px 198 -0.393596 20 N px 60 -0.322596 7 C s 183 -0.322596 19 C s 78 0.272795 8 N px 201 -0.272795 20 N px 45 0.257254 5 C px 215 -0.257254 21 C px 41 0.231522 5 C s 211 0.231522 21 C s Vector 49 Occ=0.000000D+00 E=-1.107583D-01 Symmetry=b MO Center= -1.4D-11, -5.4D-12, -2.2D-04, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.344342 8 N pz 200 -0.344342 20 N pz 80 0.299164 8 N pz 203 -0.299164 20 N pz 11 0.196738 2 C pz 134 -0.196738 14 C pz 14 0.189414 2 C pz 137 -0.189414 14 C pz 47 -0.185977 5 C pz 217 0.185977 21 C pz Vector 50 Occ=0.000000D+00 E=-4.234578D-02 Symmetry=b MO Center= 1.5D-11, 1.0D-09, 9.2D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.313388 9 C pz 170 -0.313388 17 C pz 28 0.309247 3 C pz 236 -0.309247 23 C pz 25 0.256819 3 C pz 233 -0.256819 23 C pz 91 0.254278 9 C pz 167 -0.254278 17 C pz 113 -0.246991 11 C pz 151 0.246991 15 C pz Vector 51 Occ=0.000000D+00 E=-4.150567D-02 Symmetry=a MO Center= -2.7D-11, -1.2D-09, 9.5D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.299113 11 C pz 151 0.299113 15 C pz 47 0.296535 5 C pz 217 0.296535 21 C pz 28 -0.265691 3 C pz 94 -0.266500 9 C pz 170 -0.266500 17 C pz 236 -0.265691 23 C pz 44 0.246710 5 C pz 110 0.246566 11 C pz Vector 52 Occ=0.000000D+00 E=-2.882367D-02 Symmetry=a MO Center= 5.0D-13, 6.3D-11, 1.9D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.338755 2 C pz 137 0.338755 14 C pz 66 0.316101 7 C pz 189 0.316101 19 C pz 63 0.297210 7 C pz 186 0.297210 19 C pz 11 0.267872 2 C pz 134 0.267872 14 C pz 28 -0.213968 3 C pz 236 -0.213968 23 C pz Vector 53 Occ=0.000000D+00 E= 3.462524D-03 Symmetry=b MO Center= 3.0D-11, 1.1D-10, -5.8D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.332986 2 C pz 137 -0.332986 14 C pz 80 -0.323319 8 N pz 203 0.323319 20 N pz 77 -0.301569 8 N pz 200 0.301569 20 N pz 113 -0.271403 11 C pz 151 0.271403 15 C pz 66 0.238533 7 C pz 189 -0.238533 19 C pz Vector 54 Occ=0.000000D+00 E= 4.075975D-02 Symmetry=b MO Center= -1.5D-11, 3.4D-12, -1.2D-04, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.667901 1 H s 125 -0.667901 13 H s 120 0.635645 12 H s 158 -0.635645 16 H s 35 0.600589 4 H s 243 -0.600589 24 H s 8 -0.514305 2 C s 131 0.514305 14 C s 107 -0.507010 11 C s 145 0.507010 15 C s Vector 55 Occ=0.000000D+00 E= 4.085633D-02 Symmetry=a MO Center= 6.4D-12, 3.1D-11, -3.4D-04, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.648390 1 H s 125 0.648390 13 H s 120 0.583177 12 H s 158 0.583177 16 H s 22 -0.548237 3 C s 230 -0.548237 23 C s 107 -0.539606 11 C s 145 -0.539606 15 C s 35 0.535533 4 H s 243 0.535533 24 H s Vector 56 Occ=0.000000D+00 E= 6.995695D-02 Symmetry=b MO Center= 5.0D-11, 7.3D-11, 2.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.826748 10 H s 177 -0.826748 18 H s 54 -0.731310 6 H s 224 0.731310 22 H s 35 -0.670125 4 H s 243 0.670125 24 H s 120 0.565799 12 H s 158 -0.565799 16 H s 22 0.488900 3 C s 41 0.489424 5 C s Vector 57 Occ=0.000000D+00 E= 8.160713D-02 Symmetry=a MO Center= 1.1D-10, -1.3D-08, -3.8D-04, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.975470 4 H s 243 0.975470 24 H s 101 -0.784173 10 H s 177 -0.784173 18 H s 107 0.714522 11 C s 145 0.714522 15 C s 120 -0.681097 12 H s 158 -0.681097 16 H s 26 0.548611 3 C px 234 -0.548611 23 C px Vector 58 Occ=0.000000D+00 E= 8.718252D-02 Symmetry=a MO Center= -6.6D-09, 5.7D-09, 8.1D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.917017 6 H s 224 0.917017 22 H s 8 0.878019 2 C s 131 0.878019 14 C s 2 -0.728405 1 H s 125 -0.728405 13 H s 101 0.702150 10 H s 177 0.702150 18 H s 120 -0.641212 12 H s 158 -0.641212 16 H s Vector 59 Occ=0.000000D+00 E= 9.959381D-02 Symmetry=b MO Center= 5.9D-09, -4.6D-09, 7.6D-04, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.181132 1 H s 125 -1.181132 13 H s 8 -0.829008 2 C s 131 0.829008 14 C s 41 0.645450 5 C s 211 -0.645450 21 C s 13 -0.604587 2 C py 136 -0.604587 14 C py 54 -0.590498 6 H s 224 0.590498 22 H s Vector 60 Occ=0.000000D+00 E= 1.078676D-01 Symmetry=b MO Center= 1.6D-09, 1.1D-08, -2.0D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.979052 12 H s 158 -0.979052 16 H s 101 -0.867394 10 H s 177 0.867394 18 H s 35 -0.779483 4 H s 243 0.779483 24 H s 107 -0.728937 11 C s 145 0.728937 15 C s 22 0.670743 3 C s 230 -0.670743 23 C s Vector 61 Occ=0.000000D+00 E= 1.080467D-01 Symmetry=a MO Center= -2.0D-11, -1.1D-11, -2.7D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.403294 7 C pz 189 0.403294 19 C pz 47 -0.389626 5 C pz 217 -0.389626 21 C pz 94 -0.387536 9 C pz 170 -0.387536 17 C pz 28 0.367123 3 C pz 113 0.367695 11 C pz 151 0.367695 15 C pz 236 0.367123 23 C pz Vector 62 Occ=0.000000D+00 E= 1.173856D-01 Symmetry=a MO Center= -1.5D-10, -8.3D-11, 4.6D-05, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.140168 1 H s 125 1.140168 13 H s 120 -1.006188 12 H s 158 -1.006188 16 H s 35 -0.890248 4 H s 243 -0.890248 24 H s 13 -0.880676 2 C py 136 0.880676 14 C py 60 -0.798915 7 C s 183 -0.798915 19 C s Vector 63 Occ=0.000000D+00 E= 1.190252D-01 Symmetry=b MO Center= 2.0D-12, 2.1D-11, 2.8D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.447076 7 C pz 189 -0.447076 19 C pz 47 -0.389161 5 C pz 217 0.389161 21 C pz 94 -0.384198 9 C pz 170 0.384198 17 C pz 28 0.344928 3 C pz 236 -0.344928 23 C pz 113 0.334548 11 C pz 151 -0.334548 15 C pz Vector 64 Occ=0.000000D+00 E= 1.336843D-01 Symmetry=b MO Center= 2.1D-08, 3.1D-09, 2.0D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.992906 4 H s 243 -0.992906 24 H s 54 -0.908972 6 H s 224 0.908972 22 H s 120 0.849212 12 H s 158 -0.849212 16 H s 2 -0.722132 1 H s 125 0.722132 13 H s 26 0.689148 3 C px 234 0.689148 23 C px Vector 65 Occ=0.000000D+00 E= 1.388641D-01 Symmetry=a MO Center= -2.2D-08, -1.4D-09, 1.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.075643 6 H s 224 1.075643 22 H s 101 -0.807233 10 H s 177 -0.807233 18 H s 41 -0.780372 5 C s 211 -0.780372 21 C s 88 0.772581 9 C s 164 0.772581 17 C s 107 -0.641088 11 C s 145 -0.641088 15 C s Vector 66 Occ=0.000000D+00 E= 1.848322D-01 Symmetry=b MO Center= 3.5D-09, -3.8D-09, -1.8D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.195618 7 C s 183 -1.195618 19 C s 8 1.075582 2 C s 131 -1.075582 14 C s 88 -0.707916 9 C s 164 0.707916 17 C s 74 -0.632460 8 N s 197 0.632460 20 N s 13 -0.585128 2 C py 136 -0.585128 14 C py Vector 67 Occ=0.000000D+00 E= 1.964906D-01 Symmetry=a MO Center= 1.3D-09, 3.4D-09, 1.2D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.163260 7 C py 188 -1.163260 19 C py 74 0.929040 8 N s 197 0.929040 20 N s 8 -0.681608 2 C s 131 -0.681608 14 C s 27 0.639318 3 C py 235 -0.639318 23 C py 92 0.620503 9 C px 168 -0.620503 17 C px Vector 68 Occ=0.000000D+00 E= 2.277797D-01 Symmetry=b MO Center= -1.2D-08, 4.6D-08, 4.8D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.268549 7 C s 183 -1.268549 19 C s 45 -0.890170 5 C px 215 -0.890170 21 C px 22 -0.872604 3 C s 230 0.872604 23 C s 112 0.713950 11 C py 150 0.713950 15 C py 107 -0.646874 11 C s 145 0.646874 15 C s Vector 69 Occ=0.000000D+00 E= 2.294855D-01 Symmetry=a MO Center= 7.5D-09, -4.7D-08, -5.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.628119 7 C s 183 1.628119 19 C s 8 1.567899 2 C s 131 1.567899 14 C s 88 -1.067490 9 C s 164 -1.067490 17 C s 13 -0.959526 2 C py 136 0.959526 14 C py 41 -0.899904 5 C s 211 -0.899905 21 C s Vector 70 Occ=0.000000D+00 E= 2.437563D-01 Symmetry=b MO Center= 1.2D-10, 1.4D-10, -2.3D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.817494 11 C s 145 -1.817494 15 C s 22 -1.613773 3 C s 230 1.613773 23 C s 12 -1.266528 2 C px 135 -1.266528 14 C px 93 -1.033472 9 C py 169 -1.033472 17 C py 46 0.987157 5 C py 216 0.987157 21 C py Vector 71 Occ=0.000000D+00 E= 2.438158D-01 Symmetry=a MO Center= 3.5D-09, 3.0D-10, -2.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 -1.740510 11 C s 145 -1.740510 15 C s 22 1.680094 3 C s 230 1.680094 23 C s 93 1.233674 9 C py 169 -1.233674 17 C py 12 1.148457 2 C px 135 -1.148457 14 C px 46 -0.906447 5 C py 216 0.906447 21 C py Vector 72 Occ=0.000000D+00 E= 2.659468D-01 Symmetry=b MO Center= 4.6D-10, 2.0D-08, -5.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.927495 9 C s 164 -1.927495 17 C s 65 -1.229532 7 C py 188 -1.229532 19 C py 41 -1.169159 5 C s 211 1.169159 21 C s 92 -1.146384 9 C px 168 -1.146384 17 C px 64 -0.973968 7 C px 187 -0.973968 19 C px Vector 73 Occ=0.000000D+00 E= 2.744981D-01 Symmetry=b MO Center= 5.9D-10, 1.3D-08, 7.3D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.654249 2 C s 131 -1.654249 14 C s 41 -1.427770 5 C s 211 1.427770 21 C s 27 -1.124683 3 C py 235 -1.124683 23 C py 93 -1.100587 9 C py 169 -1.100587 17 C py 60 -0.977992 7 C s 183 0.977992 19 C s Vector 74 Occ=0.000000D+00 E= 2.789058D-01 Symmetry=a MO Center= -5.0D-09, -2.1D-08, -1.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.730337 9 C s 164 1.730337 17 C s 112 1.288540 11 C py 150 -1.288540 15 C py 41 -1.228282 5 C s 211 -1.228282 21 C s 64 -1.051927 7 C px 187 1.051927 19 C px 45 -0.956176 5 C px 215 0.956176 21 C px Vector 75 Occ=0.000000D+00 E= 2.895241D-01 Symmetry=a MO Center= -2.6D-09, -1.1D-08, -2.3D-05, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.380079 5 C s 211 2.380079 21 C s 22 -1.453390 3 C s 230 -1.453390 23 C s 64 1.434502 7 C px 187 -1.434502 19 C px 93 1.367817 9 C py 169 -1.367817 17 C py 27 1.278649 3 C py 60 1.273835 7 C s Vector 76 Occ=0.000000D+00 E= 3.413946D-01 Symmetry=b MO Center= -2.4D-10, 5.0D-09, 9.9D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.745943 7 C px 187 1.745943 19 C px 88 -1.419107 9 C s 164 1.419107 17 C s 74 1.305205 8 N s 197 -1.305205 20 N s 45 1.118290 5 C px 215 1.118290 21 C px 46 -1.083079 5 C py 216 -1.083079 21 C py Vector 77 Occ=0.000000D+00 E= 3.704753D-01 Symmetry=a MO Center= 3.5D-10, -4.5D-09, 6.7D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.126825 7 C s 183 2.126825 19 C s 88 -1.936825 9 C s 164 -1.936825 17 C s 107 1.810053 11 C s 145 1.810053 15 C s 8 -1.789646 2 C s 131 -1.789646 14 C s 22 1.651877 3 C s 230 1.651877 23 C s Vector 78 Occ=0.000000D+00 E= 3.862545D-01 Symmetry=b MO Center= -2.8D-11, -1.7D-10, -1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -2.213968 7 C py 188 -2.213968 19 C py 41 2.202482 5 C s 211 -2.202482 21 C s 8 2.049538 2 C s 131 -2.049538 14 C s 22 -1.887738 3 C s 230 1.887738 23 C s 107 -1.838223 11 C s 145 1.838223 15 C s Vector 79 Occ=0.000000D+00 E= 3.908084D-01 Symmetry=a MO Center= 2.1D-09, 4.3D-09, -8.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.639309 5 C s 211 2.639309 21 C s 22 -2.297734 3 C s 230 -2.297734 23 C s 107 -2.169166 11 C s 145 -2.169166 15 C s 8 2.079634 2 C s 131 2.079634 14 C s 88 1.877589 9 C s 164 1.877589 17 C s Vector 80 Occ=0.000000D+00 E= 4.222362D-01 Symmetry=a MO Center= -3.3D-13, -1.2D-12, 3.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.293261 2 C pz 134 0.293261 14 C pz 44 0.288187 5 C pz 214 0.288187 21 C pz 91 0.283200 9 C pz 167 0.283200 17 C pz 110 0.281745 11 C pz 148 0.281745 15 C pz 25 0.278831 3 C pz 233 0.278831 23 C pz Vector 81 Occ=0.000000D+00 E= 4.223459D-01 Symmetry=b MO Center= 8.7D-11, 1.5D-09, 1.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.047569 5 C s 211 -2.047569 21 C s 65 -1.703832 7 C py 188 -1.703832 19 C py 46 1.622928 5 C py 216 1.622928 21 C py 92 -1.531123 9 C px 168 -1.531123 17 C px 88 1.507208 9 C s 164 -1.507208 17 C s Vector 82 Occ=0.000000D+00 E= 4.241772D-01 Symmetry=b MO Center= 8.3D-13, 3.1D-12, -1.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.306502 2 C pz 134 -0.306502 14 C pz 110 0.296254 11 C pz 148 -0.296254 15 C pz 25 0.293839 3 C pz 233 -0.293839 23 C pz 44 0.279967 5 C pz 214 -0.279967 21 C pz 91 0.269190 9 C pz 167 -0.269190 17 C pz Vector 83 Occ=0.000000D+00 E= 4.301342D-01 Symmetry=a MO Center= 7.7D-09, 9.8D-09, -3.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.875054 5 C s 211 0.875054 21 C s 27 0.866224 3 C py 235 -0.866224 23 C py 46 0.815013 5 C py 216 -0.815013 21 C py 65 -0.698028 7 C py 188 0.698028 19 C py 12 0.663975 2 C px 135 -0.663975 14 C px Vector 84 Occ=0.000000D+00 E= 4.341005D-01 Symmetry=b MO Center= -4.8D-09, -1.2D-08, -2.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.920453 11 C py 150 1.920453 15 C py 93 1.665279 9 C py 169 1.665279 17 C py 12 -1.427515 2 C px 135 -1.427515 14 C px 45 1.358762 5 C px 215 1.358762 21 C px 64 1.312718 7 C px 187 1.312718 19 C px Vector 85 Occ=0.000000D+00 E= 4.502361D-01 Symmetry=b MO Center= -2.0D-09, -2.2D-09, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.387157 9 C py 169 1.387157 17 C py 64 1.344994 7 C px 187 1.344994 19 C px 45 1.170857 5 C px 215 1.170857 21 C px 27 -1.141589 3 C py 235 -1.141589 23 C py 112 1.083186 11 C py 150 1.083186 15 C py Vector 86 Occ=0.000000D+00 E= 4.579620D-01 Symmetry=b MO Center= 1.4D-10, 9.4D-09, 1.6D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.684368 7 C px 187 -0.684368 19 C px 46 0.650361 5 C py 216 0.650361 21 C py 111 0.506625 11 C px 149 0.506625 15 C px 60 0.481227 7 C s 183 -0.481227 19 C s 112 -0.460938 11 C py 150 -0.460938 15 C py Vector 87 Occ=0.000000D+00 E= 4.594570D-01 Symmetry=a MO Center= -5.3D-09, -2.2D-09, -1.5D-04, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.570238 1 H s 125 0.570238 13 H s 93 -0.545412 9 C py 169 0.545412 17 C py 60 -0.535856 7 C s 183 -0.535856 19 C s 27 0.502139 3 C py 235 -0.502139 23 C py 64 -0.491051 7 C px 187 0.491051 19 C px Vector 88 Occ=0.000000D+00 E= 4.608968D-01 Symmetry=a MO Center= 3.5D-09, -2.4D-08, -8.1D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.039165 7 C px 187 -1.039165 19 C px 111 -0.864133 11 C px 149 0.864133 15 C px 46 -0.852668 5 C py 216 0.852668 21 C py 93 0.845841 9 C py 169 -0.845841 17 C py 27 -0.629536 3 C py 235 0.629536 23 C py Vector 89 Occ=0.000000D+00 E= 4.666374D-01 Symmetry=b MO Center= -1.3D-09, 2.5D-08, 3.3D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.174763 3 C py 235 1.174763 23 C py 12 1.053858 2 C px 135 1.053858 14 C px 46 1.011174 5 C py 216 1.011174 21 C py 64 -0.970789 7 C px 187 -0.970789 19 C px 93 -0.917361 9 C py 169 -0.917361 17 C py Vector 90 Occ=0.000000D+00 E= 4.706499D-01 Symmetry=a MO Center= 3.1D-09, 2.0D-08, 1.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.613215 7 C s 183 0.613215 19 C s 26 0.607430 3 C px 234 -0.607430 23 C px 107 0.601546 11 C s 145 0.601546 15 C s 112 -0.498154 11 C py 150 0.498154 15 C py 74 -0.455344 8 N s 197 -0.455344 20 N s Vector 91 Occ=0.000000D+00 E= 4.727721D-01 Symmetry=b MO Center= -1.3D-10, -3.1D-08, -5.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.063120 3 C s 230 -1.063120 23 C s 107 0.947809 11 C s 145 -0.947809 15 C s 111 -0.832360 11 C px 149 -0.832360 15 C px 8 -0.688346 2 C s 27 -0.687306 3 C py 131 0.688346 14 C s 235 -0.687306 23 C py Vector 92 Occ=0.000000D+00 E= 4.757178D-01 Symmetry=b MO Center= 4.7D-11, -2.2D-10, -5.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.376555 5 C pz 217 0.376555 21 C pz 94 0.371111 9 C pz 170 -0.371111 17 C pz 44 0.357332 5 C pz 214 -0.357332 21 C pz 113 0.342278 11 C pz 151 -0.342278 15 C pz 110 -0.329674 11 C pz 148 0.329674 15 C pz Vector 93 Occ=0.000000D+00 E= 4.781201D-01 Symmetry=a MO Center= 4.3D-12, 1.9D-10, 4.5D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.420823 5 C pz 217 -0.420823 21 C pz 113 0.417369 11 C pz 151 0.417369 15 C pz 44 0.386876 5 C pz 214 0.386876 21 C pz 110 -0.381779 11 C pz 148 -0.381779 15 C pz 28 -0.255703 3 C pz 236 -0.255703 23 C pz Vector 94 Occ=0.000000D+00 E= 4.812764D-01 Symmetry=a MO Center= 8.9D-12, 2.6D-10, -2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -0.392803 2 C pz 94 0.392101 9 C pz 137 -0.392803 14 C pz 170 0.392101 17 C pz 11 0.359153 2 C pz 134 0.359153 14 C pz 28 -0.340653 3 C pz 236 -0.340653 23 C pz 91 -0.336128 9 C pz 167 -0.336128 17 C pz Vector 95 Occ=0.000000D+00 E= 4.818406D-01 Symmetry=a MO Center= 9.6D-10, 3.7D-09, 2.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.525727 9 C py 169 -1.525727 17 C py 112 1.466748 11 C py 150 -1.466748 15 C py 27 -1.353793 3 C py 235 1.353793 23 C py 12 -1.146560 2 C px 135 1.146560 14 C px 45 1.038356 5 C px 215 -1.038356 21 C px Vector 96 Occ=0.000000D+00 E= 4.889890D-01 Symmetry=b MO Center= -7.9D-13, -1.2D-09, -4.1D-05, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.476943 2 C pz 137 -0.476943 14 C pz 11 -0.405505 2 C pz 134 0.405505 14 C pz 94 -0.355767 9 C pz 170 0.355767 17 C pz 47 -0.311817 5 C pz 217 0.311817 21 C pz 91 0.300217 9 C pz 167 -0.300217 17 C pz Vector 97 Occ=0.000000D+00 E= 5.094968D-01 Symmetry=b MO Center= -1.2D-09, -2.6D-09, 7.2D-04, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.146965 7 C py 188 1.146965 19 C py 13 -0.715260 2 C py 136 -0.715260 14 C py 22 -0.646279 3 C s 45 -0.648512 5 C px 215 -0.648512 21 C px 230 0.646279 23 C s 8 0.638856 2 C s 131 -0.638856 14 C s Vector 98 Occ=0.000000D+00 E= 5.229131D-01 Symmetry=a MO Center= 2.5D-10, -3.9D-09, -8.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.100957 7 C px 187 2.100957 19 C px 12 2.022374 2 C px 135 -2.022374 14 C px 27 1.652027 3 C py 235 -1.652027 23 C py 111 1.405164 11 C px 149 -1.405164 15 C px 93 -1.346404 9 C py 169 1.346404 17 C py Vector 99 Occ=0.000000D+00 E= 5.341667D-01 Symmetry=a MO Center= -2.5D-09, -6.1D-09, 1.3D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.317104 7 C py 188 -1.317104 19 C py 112 1.003671 11 C py 150 -1.003671 15 C py 12 -0.935738 2 C px 135 0.935738 14 C px 74 0.749866 8 N s 197 0.749866 20 N s 41 -0.711657 5 C s 211 -0.711657 21 C s Vector 100 Occ=0.000000D+00 E= 5.393932D-01 Symmetry=b MO Center= -1.7D-11, 9.8D-11, -1.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.690262 3 C pz 94 0.689359 9 C pz 170 -0.689359 17 C pz 236 -0.690262 23 C pz 113 -0.613322 11 C pz 151 0.613322 15 C pz 47 -0.483744 5 C pz 217 0.483744 21 C pz 25 -0.391350 3 C pz 233 0.391350 23 C pz Vector 101 Occ=0.000000D+00 E= 5.481087D-01 Symmetry=a MO Center= -6.3D-11, 1.4D-10, -2.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.774771 3 C pz 236 0.774771 23 C pz 94 0.725912 9 C pz 170 0.725912 17 C pz 47 -0.423558 5 C pz 217 -0.423558 21 C pz 25 -0.414800 3 C pz 233 -0.414800 23 C pz 91 -0.390903 9 C pz 167 -0.390903 17 C pz Vector 102 Occ=0.000000D+00 E= 5.533620D-01 Symmetry=b MO Center= 3.3D-09, 5.7D-09, -2.7D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.758047 2 C px 135 1.758047 14 C px 27 1.543256 3 C py 235 1.543256 23 C py 112 -1.448760 11 C py 150 -1.448760 15 C py 64 -1.401161 7 C px 187 -1.401161 19 C px 93 -1.162794 9 C py 169 -1.162794 17 C py Vector 103 Occ=0.000000D+00 E= 5.562818D-01 Symmetry=a MO Center= -1.4D-11, -7.7D-10, -4.1D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -0.759718 11 C pz 151 -0.759718 15 C pz 14 0.741206 2 C pz 137 0.741206 14 C pz 66 0.587371 7 C pz 189 0.587371 19 C pz 47 -0.530037 5 C pz 217 -0.530037 21 C pz 110 0.387343 11 C pz 148 0.387343 15 C pz Vector 104 Occ=0.000000D+00 E= 5.648748D-01 Symmetry=b MO Center= 6.1D-11, 7.9D-10, -3.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.864878 2 C pz 137 -0.864878 14 C pz 113 -0.691197 11 C pz 151 0.691197 15 C pz 66 0.655972 7 C pz 189 -0.655972 19 C pz 28 -0.510031 3 C pz 236 0.510031 23 C pz 11 -0.404965 2 C pz 134 0.404965 14 C pz Vector 105 Occ=0.000000D+00 E= 5.966661D-01 Symmetry=b MO Center= -5.7D-11, 1.4D-10, 5.8D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.523072 3 C px 234 1.523072 23 C px 12 1.428261 2 C px 135 1.428261 14 C px 22 1.356663 3 C s 230 -1.356663 23 C s 111 1.307106 11 C px 149 1.307106 15 C px 35 1.172196 4 H s 243 -1.172196 24 H s Vector 106 Occ=0.000000D+00 E= 5.974681D-01 Symmetry=a MO Center= -2.9D-10, -3.8D-10, -2.4D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.691515 3 C px 234 -1.691515 23 C px 93 1.216437 9 C py 169 -1.216437 17 C py 22 1.157869 3 C s 230 1.157869 23 C s 35 1.085390 4 H s 243 1.085390 24 H s 12 1.045523 2 C px 135 -1.045523 14 C px Vector 107 Occ=0.000000D+00 E= 5.995415D-01 Symmetry=a MO Center= -2.1D-09, -1.1D-10, 1.9D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.464394 2 C py 136 -1.464394 14 C py 111 -1.382567 11 C px 149 1.382567 15 C px 8 -1.303157 2 C s 131 -1.303157 14 C s 2 -1.169654 1 H s 125 -1.169654 13 H s 46 1.137214 5 C py 216 -1.137214 21 C py Vector 108 Occ=0.000000D+00 E= 6.084059D-01 Symmetry=b MO Center= 9.6D-10, 3.5D-09, 1.1D-03, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.879024 2 C py 136 1.879024 14 C py 8 -1.618173 2 C s 131 1.618173 14 C s 2 -1.441568 1 H s 125 1.441568 13 H s 111 -1.181293 11 C px 149 -1.181293 15 C px 27 1.157507 3 C py 235 1.157507 23 C py Vector 109 Occ=0.000000D+00 E= 6.299575D-01 Symmetry=a MO Center= -7.0D-10, -2.4D-09, -2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.348623 3 C s 230 2.348623 23 C s 107 2.161876 11 C s 145 2.161876 15 C s 41 -1.997708 5 C s 211 -1.997708 21 C s 46 -1.949584 5 C py 216 1.949584 21 C py 93 -1.936053 9 C py 169 1.936053 17 C py Vector 110 Occ=0.000000D+00 E= 6.311699D-01 Symmetry=a MO Center= 6.2D-12, -5.5D-10, 2.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.061425 7 C pz 189 1.061425 19 C pz 47 -0.946532 5 C pz 217 -0.946532 21 C pz 94 -0.879655 9 C pz 170 -0.879655 17 C pz 28 0.829170 3 C pz 236 0.829170 23 C pz 14 -0.798702 2 C pz 137 -0.798702 14 C pz Vector 111 Occ=0.000000D+00 E= 6.429398D-01 Symmetry=b MO Center= 4.2D-11, 5.3D-10, 2.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.206236 7 C pz 189 -1.206236 19 C pz 47 -0.997473 5 C pz 217 0.997473 21 C pz 94 -0.880578 9 C pz 170 0.880578 17 C pz 28 0.780550 3 C pz 236 -0.780550 23 C pz 14 -0.716888 2 C pz 137 0.716888 14 C pz Vector 112 Occ=0.000000D+00 E= 6.477405D-01 Symmetry=b MO Center= 5.6D-09, -2.6D-08, -2.2D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.606889 7 C px 187 2.606889 19 C px 45 1.695596 5 C px 215 1.695596 21 C px 41 1.423383 5 C s 211 -1.423383 21 C s 92 1.015138 9 C px 168 1.015138 17 C px 88 -0.965352 9 C s 164 0.965352 17 C s Vector 113 Occ=0.000000D+00 E= 6.505222D-01 Symmetry=a MO Center= -4.6D-09, 2.9D-08, 8.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.393350 5 C px 215 -1.393350 21 C px 54 1.275074 6 H s 224 1.275073 22 H s 12 1.179753 2 C px 135 -1.179753 14 C px 64 1.108446 7 C px 187 -1.108446 19 C px 41 1.009559 5 C s 211 1.009559 21 C s Vector 114 Occ=0.000000D+00 E= 6.563681D-01 Symmetry=b MO Center= 9.4D-10, -2.6D-09, 8.8D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.928245 9 C s 164 -1.928245 17 C s 107 -1.863050 11 C s 145 1.863050 15 C s 46 1.826460 5 C py 216 1.826460 21 C py 22 -1.734663 3 C s 230 1.734663 23 C s 112 1.671221 11 C py 150 1.671221 15 C py Vector 115 Occ=0.000000D+00 E= 6.955839D-01 Symmetry=a MO Center= -2.1D-09, -8.9D-09, -3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.675188 7 C s 183 2.675188 19 C s 92 1.515444 9 C px 168 -1.515444 17 C px 41 1.356488 5 C s 211 1.356488 21 C s 64 1.270713 7 C px 187 -1.270713 19 C px 101 -0.964315 10 H s 177 -0.964315 18 H s Vector 116 Occ=0.000000D+00 E= 7.221971D-01 Symmetry=a MO Center= -2.0D-11, -2.3D-10, 1.9D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 -0.508929 8 N pz 203 -0.508929 20 N pz 77 0.465656 8 N pz 200 0.465656 20 N pz 66 0.360870 7 C pz 189 0.360870 19 C pz 63 -0.151468 7 C pz 186 -0.151468 19 C pz 28 -0.143930 3 C pz 236 -0.143930 23 C pz Vector 117 Occ=0.000000D+00 E= 7.335143D-01 Symmetry=b MO Center= 2.3D-09, 7.3D-09, 1.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.133688 7 C px 187 2.133688 19 C px 45 1.612884 5 C px 215 1.612884 21 C px 60 -1.587509 7 C s 183 1.587509 19 C s 12 -1.378737 2 C px 27 -1.380963 3 C py 135 -1.378737 14 C px 235 -1.380963 23 C py Vector 118 Occ=0.000000D+00 E= 7.534494D-01 Symmetry=a MO Center= -4.1D-10, 2.4D-10, 1.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.882560 3 C s 230 1.882560 23 C s 107 1.618551 11 C s 145 1.618551 15 C s 46 -1.389808 5 C py 216 1.389808 21 C py 8 1.059069 2 C s 131 1.059069 14 C s 65 0.978792 7 C py 188 -0.978792 19 C py Vector 119 Occ=0.000000D+00 E= 7.588358D-01 Symmetry=b MO Center= 5.7D-10, 5.8D-10, -9.5D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.865236 7 C px 187 2.865236 19 C px 46 -2.489106 5 C py 216 -2.489106 21 C py 27 -2.221256 3 C py 235 -2.221256 23 C py 12 -2.173634 2 C px 135 -2.173634 14 C px 92 1.460719 9 C px 168 1.460719 17 C px Vector 120 Occ=0.000000D+00 E= 7.681198D-01 Symmetry=b MO Center= -1.2D-11, 3.1D-10, 2.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.547154 8 N pz 203 -0.547154 20 N pz 77 -0.381825 8 N pz 200 0.381825 20 N pz 94 -0.248098 9 C pz 170 0.248098 17 C pz 16 0.182921 2 C d -1 139 0.182921 14 C d -1 32 0.170167 3 C d 1 240 0.170167 23 C d 1 Vector 121 Occ=0.000000D+00 E= 8.014880D-01 Symmetry=b MO Center= 7.0D-09, 2.4D-08, 7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 3.383448 9 C py 169 3.383448 17 C py 60 2.700187 7 C s 183 -2.700187 19 C s 65 -2.282349 7 C py 188 -2.282349 19 C py 112 2.118248 11 C py 150 2.118248 15 C py 107 -2.025946 11 C s 145 2.025946 15 C s Vector 122 Occ=0.000000D+00 E= 8.083077D-01 Symmetry=b MO Center= 5.9D-11, 2.8D-10, -1.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.759152 8 N pz 203 -0.759152 20 N pz 66 -0.359589 7 C pz 189 0.359589 19 C pz 77 -0.323840 8 N pz 200 0.323840 20 N pz 47 0.319494 5 C pz 217 -0.319494 21 C pz 49 0.171002 5 C d -1 70 -0.171526 7 C d 1 Vector 123 Occ=0.000000D+00 E= 8.192498D-01 Symmetry=a MO Center= -1.1D-08, -2.1D-08, 1.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.097669 2 C px 135 -4.097669 14 C px 64 -3.917626 7 C px 187 3.917626 19 C px 27 3.548631 3 C py 235 -3.548631 23 C py 93 -3.291123 9 C py 169 3.291123 17 C py 112 -2.940507 11 C py 150 2.940507 15 C py Vector 124 Occ=0.000000D+00 E= 8.280018D-01 Symmetry=a MO Center= -3.3D-10, -1.7D-09, -3.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.896870 2 C s 131 1.896870 14 C s 12 1.731188 2 C px 135 -1.731188 14 C px 65 -1.627773 7 C py 112 -1.627464 11 C py 150 1.627464 15 C py 188 1.627773 19 C py 46 1.511809 5 C py 216 -1.511809 21 C py Vector 125 Occ=0.000000D+00 E= 8.457468D-01 Symmetry=a MO Center= -1.2D-11, 3.4D-11, 1.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.376365 7 C pz 189 0.376365 19 C pz 80 -0.272917 8 N pz 203 -0.272917 20 N pz 70 -0.231793 7 C d 1 193 0.231793 19 C d 1 115 0.211605 11 C d -1 153 -0.211605 15 C d -1 96 -0.201268 9 C d -1 172 0.201268 17 C d -1 Vector 126 Occ=0.000000D+00 E= 8.512044D-01 Symmetry=b MO Center= 7.2D-10, 3.6D-08, 6.7D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.722019 3 C s 230 -2.722019 23 C s 107 -2.701779 11 C s 145 2.701779 15 C s 12 2.511964 2 C px 135 2.511964 14 C px 41 2.178944 5 C s 211 -2.178944 21 C s 64 1.960300 7 C px 187 1.960300 19 C px Vector 127 Occ=0.000000D+00 E= 8.584993D-01 Symmetry=a MO Center= 4.9D-09, -3.4D-08, -1.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.682924 7 C px 187 -3.682924 19 C px 93 2.714901 9 C py 169 -2.714901 17 C py 107 -2.660518 11 C s 145 -2.660518 15 C s 22 1.930820 3 C s 230 1.930820 23 C s 41 1.867059 5 C s 211 1.867059 21 C s Vector 128 Occ=0.000000D+00 E= 8.728306D-01 Symmetry=a MO Center= -1.3D-11, -1.0D-10, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.650423 7 C pz 189 0.650423 19 C pz 80 -0.526001 8 N pz 203 -0.526001 20 N pz 77 0.356411 8 N pz 200 0.356411 20 N pz 63 -0.209082 7 C pz 186 -0.209082 19 C pz 117 -0.197861 11 C d 1 155 0.197861 15 C d 1 Vector 129 Occ=0.000000D+00 E= 8.827557D-01 Symmetry=b MO Center= 9.1D-10, 1.2D-09, -1.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.510349 3 C py 235 2.510349 23 C py 45 -2.204792 5 C px 215 -2.204792 21 C px 64 -2.141894 7 C px 187 -2.141894 19 C px 12 1.932464 2 C px 135 1.932464 14 C px 93 -1.731972 9 C py 169 -1.731972 17 C py Vector 130 Occ=0.000000D+00 E= 8.927080D-01 Symmetry=b MO Center= -8.7D-11, 1.1D-08, 7.2D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.111955 2 C s 131 -3.111955 14 C s 65 -2.019223 7 C py 188 -2.019223 19 C py 92 -1.925459 9 C px 112 -1.934954 11 C py 150 -1.934954 15 C py 168 -1.925459 17 C px 111 1.478225 11 C px 149 1.478225 15 C px Vector 131 Occ=0.000000D+00 E= 9.007039D-01 Symmetry=b MO Center= -1.6D-11, -2.1D-10, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.843132 8 N pz 203 -0.843132 20 N pz 77 -0.387868 8 N pz 200 0.387868 20 N pz 66 -0.346868 7 C pz 189 0.346868 19 C pz 47 0.251362 5 C pz 217 -0.251362 21 C pz 18 0.198986 2 C d 1 141 0.198986 14 C d 1 Vector 132 Occ=0.000000D+00 E= 9.263479D-01 Symmetry=a MO Center= -3.3D-09, -7.5D-09, 6.6D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.391633 2 C s 131 3.391633 14 C s 27 -2.393982 3 C py 235 2.393982 23 C py 88 -1.910586 9 C s 164 -1.910586 17 C s 45 1.709791 5 C px 215 -1.709791 21 C px 41 -1.440604 5 C s 211 -1.440604 21 C s Vector 133 Occ=0.000000D+00 E= 9.399787D-01 Symmetry=a MO Center= -5.6D-11, 1.4D-08, -6.0D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.228435 3 C d 1 240 -0.228435 23 C d 1 98 0.223896 9 C d 1 174 -0.223896 17 C d 1 51 0.186292 5 C d 1 221 -0.186292 21 C d 1 117 0.178484 11 C d 1 155 -0.178484 15 C d 1 115 -0.159015 11 C d -1 153 0.159015 15 C d -1 Vector 134 Occ=0.000000D+00 E= 9.402665D-01 Symmetry=b MO Center= -1.3D-11, -1.4D-08, 4.3D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.221631 9 C d 1 174 0.221631 17 C d 1 32 0.210855 3 C d 1 240 0.210855 23 C d 1 51 0.189425 5 C d 1 221 0.189425 21 C d 1 117 0.173226 11 C d 1 155 0.173226 15 C d 1 115 -0.171424 11 C d -1 153 -0.171424 15 C d -1 Vector 135 Occ=0.000000D+00 E= 9.526729D-01 Symmetry=b MO Center= -1.3D-09, 1.5D-09, -9.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.634301 2 C s 131 -1.634301 14 C s 107 1.511708 11 C s 145 -1.511708 15 C s 27 -1.467151 3 C py 235 -1.467151 23 C py 111 1.120459 11 C px 149 1.120459 15 C px 12 -1.104422 2 C px 135 -1.104422 14 C px Vector 136 Occ=0.000000D+00 E= 9.540839D-01 Symmetry=a MO Center= -4.5D-10, -1.2D-08, 1.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.177068 3 C s 230 2.177069 23 C s 107 -1.893333 11 C s 145 -1.893333 15 C s 112 -1.248685 11 C py 150 1.248685 15 C py 12 1.086986 2 C px 135 -1.086986 14 C px 60 0.983621 7 C s 183 0.983621 19 C s Vector 137 Occ=0.000000D+00 E= 9.577919D-01 Symmetry=b MO Center= -4.7D-11, 7.0D-10, 6.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.277129 2 C d -1 139 0.277129 14 C d -1 68 0.262386 7 C d -1 191 0.262386 19 C d -1 47 0.207995 5 C pz 217 -0.207995 21 C pz 5 0.196927 1 H pz 128 -0.196927 13 H pz 117 -0.169706 11 C d 1 155 -0.169706 15 C d 1 Vector 138 Occ=0.000000D+00 E= 9.712405D-01 Symmetry=a MO Center= 5.3D-11, -8.3D-10, -1.4D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.328950 7 C pz 189 0.328950 19 C pz 16 -0.262232 2 C d -1 139 0.262232 14 C d -1 80 -0.251020 8 N pz 203 -0.251020 20 N pz 94 -0.231327 9 C pz 170 -0.231327 17 C pz 68 -0.216867 7 C d -1 191 0.216867 19 C d -1 Vector 139 Occ=0.000000D+00 E= 9.795257D-01 Symmetry=a MO Center= 2.0D-09, -1.2D-09, 1.1D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.627704 7 C s 183 2.627704 19 C s 92 2.043823 9 C px 168 -2.043823 17 C px 26 1.974869 3 C px 234 -1.974869 23 C px 45 -1.914488 5 C px 215 1.914488 21 C px 111 -1.678853 11 C px 149 1.678853 15 C px Vector 140 Occ=0.000000D+00 E= 9.829192D-01 Symmetry=b MO Center= 2.6D-09, 4.2D-09, -2.5D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.096871 5 C s 211 -3.096871 21 C s 60 -3.057055 7 C s 183 3.057055 19 C s 65 -2.071027 7 C py 188 -2.071027 19 C py 13 -1.939854 2 C py 136 -1.939854 14 C py 92 -1.852393 9 C px 168 -1.852393 17 C px Vector 141 Occ=0.000000D+00 E= 9.968339D-01 Symmetry=a MO Center= -2.7D-11, 2.3D-10, 4.7D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.256628 2 C d 1 141 -0.256628 14 C d 1 70 -0.250779 7 C d 1 193 0.250779 19 C d 1 117 -0.204986 11 C d 1 155 0.204986 15 C d 1 98 0.165417 9 C d 1 174 -0.165417 17 C d 1 104 -0.160860 10 H pz 180 -0.160860 18 H pz Vector 142 Occ=0.000000D+00 E= 1.006871D+00 Symmetry=b MO Center= 2.8D-11, 4.8D-10, -1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.290105 8 N pz 203 -0.290105 20 N pz 70 0.225415 7 C d 1 193 0.225415 19 C d 1 18 -0.198768 2 C d 1 141 -0.198768 14 C d 1 96 0.186299 9 C d -1 172 0.186299 17 C d -1 30 -0.168744 3 C d -1 238 -0.168744 23 C d -1 Vector 143 Occ=0.000000D+00 E= 1.014824D+00 Symmetry=a MO Center= -7.3D-09, 8.7D-09, 1.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.340076 7 C s 183 3.340076 19 C s 45 -1.601247 5 C px 215 1.601247 21 C px 88 -1.585791 9 C s 164 -1.585791 17 C s 22 -1.422240 3 C s 230 -1.422240 23 C s 13 1.199777 2 C py 46 1.199748 5 C py Vector 144 Occ=0.000000D+00 E= 1.019430D+00 Symmetry=b MO Center= 4.2D-09, 2.8D-09, 6.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.358136 3 C px 234 2.358136 23 C px 88 -2.308513 9 C s 164 2.308513 17 C s 8 -1.763981 2 C s 107 1.770837 11 C s 131 1.763981 14 C s 145 -1.770837 15 C s 45 -1.609255 5 C px 215 -1.609255 21 C px Vector 145 Occ=0.000000D+00 E= 1.039523D+00 Symmetry=b MO Center= 7.0D-11, -3.4D-10, -8.3D-04, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.351948 8 N pz 203 -0.351948 20 N pz 68 0.292723 7 C d -1 191 0.292723 19 C d -1 47 0.263676 5 C pz 217 -0.263676 21 C pz 66 -0.242660 7 C pz 189 0.242660 19 C pz 51 -0.235264 5 C d 1 221 -0.235264 21 C d 1 Vector 146 Occ=0.000000D+00 E= 1.052370D+00 Symmetry=a MO Center= 2.8D-11, 2.6D-10, 5.1D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.448558 7 C pz 189 0.448558 19 C pz 68 -0.396035 7 C d -1 191 0.396035 19 C d -1 94 -0.285868 9 C pz 170 -0.285868 17 C pz 80 -0.269357 8 N pz 203 -0.269357 20 N pz 115 -0.204800 11 C d -1 153 0.204800 15 C d -1 Vector 147 Occ=0.000000D+00 E= 1.056454D+00 Symmetry=a MO Center= -3.7D-10, -1.9D-08, -6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 3.648865 7 C px 187 -3.648865 19 C px 41 3.137188 5 C s 211 3.137188 21 C s 88 -2.921531 9 C s 164 -2.921531 17 C s 93 2.279827 9 C py 169 -2.279827 17 C py 46 -1.910163 5 C py 216 1.910163 21 C py Vector 148 Occ=0.000000D+00 E= 1.075172D+00 Symmetry=b MO Center= 1.5D-09, 7.3D-09, 2.2D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.263199 7 C px 187 4.263199 19 C px 41 3.224230 5 C s 211 -3.224230 21 C s 88 -2.991366 9 C s 164 2.991366 17 C s 93 2.618024 9 C py 169 2.618024 17 C py 46 -2.335491 5 C py 216 -2.335491 21 C py Vector 149 Occ=0.000000D+00 E= 1.095108D+00 Symmetry=b MO Center= 2.7D-10, -5.2D-10, 1.7D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.422581 5 C s 211 -1.422581 21 C s 64 1.319478 7 C px 187 1.319478 19 C px 88 -1.310955 9 C s 164 1.310955 17 C s 111 1.142877 11 C px 149 1.142877 15 C px 60 0.991991 7 C s 183 -0.991991 19 C s Vector 150 Occ=0.000000D+00 E= 1.173527D+00 Symmetry=a MO Center= 2.1D-10, 1.2D-08, 6.7D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.934479 7 C s 183 2.934479 19 C s 13 -2.849770 2 C py 136 2.849770 14 C py 8 2.795482 2 C s 131 2.795482 14 C s 41 -2.002867 5 C s 211 -2.002867 21 C s 64 -1.682211 7 C px 187 1.682211 19 C px Vector 151 Occ=0.000000D+00 E= 1.210836D+00 Symmetry=a MO Center= -8.7D-10, -5.2D-09, -2.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.661530 7 C px 187 2.661530 19 C px 46 2.590958 5 C py 216 -2.590958 21 C py 22 -2.295170 3 C s 230 -2.295170 23 C s 107 1.812590 11 C s 145 1.812590 15 C s 111 -1.595086 11 C px 149 1.595086 15 C px Vector 152 Occ=0.000000D+00 E= 1.218526D+00 Symmetry=b MO Center= -7.3D-10, -2.3D-08, 2.0D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 3.501059 7 C py 188 3.501059 19 C py 60 3.165047 7 C s 183 -3.165047 19 C s 13 -3.052324 2 C py 136 -3.052324 14 C py 8 2.834707 2 C s 131 -2.834707 14 C s 88 -1.928227 9 C s 164 1.928227 17 C s Vector 153 Occ=0.000000D+00 E= 1.228835D+00 Symmetry=a MO Center= 2.8D-10, 1.7D-08, -6.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.428429 5 C s 211 3.428429 21 C s 60 -3.134297 7 C s 183 -3.134297 19 C s 45 2.554105 5 C px 215 -2.554105 21 C px 64 2.540876 7 C px 187 -2.540876 19 C px 26 -1.468920 3 C px 234 1.468920 23 C px Vector 154 Occ=0.000000D+00 E= 1.267405D+00 Symmetry=b MO Center= 3.4D-10, 3.5D-09, -6.3D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.375308 5 C s 211 -3.375308 21 C s 107 2.659087 11 C s 145 -2.659087 15 C s 22 -2.535989 3 C s 88 -2.534448 9 C s 164 2.534448 17 C s 230 2.535989 23 C s 92 2.182661 9 C px 168 2.182661 17 C px Vector 155 Occ=0.000000D+00 E= 1.293376D+00 Symmetry=b MO Center= 5.5D-10, -2.5D-09, 3.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 3.505972 9 C s 164 -3.505972 17 C s 65 -2.063598 7 C py 188 -2.063598 19 C py 107 -1.743200 11 C s 145 1.743200 15 C s 79 -1.648157 8 N py 202 -1.648157 20 N py 8 1.450664 2 C s 131 -1.450664 14 C s Vector 156 Occ=0.000000D+00 E= 1.375307D+00 Symmetry=a MO Center= 1.1D-11, 9.3D-09, 9.3D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 4.281505 9 C s 164 4.281505 17 C s 64 -3.709376 7 C px 187 3.709376 19 C px 41 -3.480864 5 C s 211 -3.480864 21 C s 92 -2.295179 9 C px 168 2.295179 17 C px 60 -2.260475 7 C s 183 -2.260475 19 C s Vector 157 Occ=0.000000D+00 E= 1.381770D+00 Symmetry=a MO Center= 1.5D-10, 1.7D-11, 1.3D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.528306 5 C pz 217 0.528306 21 C pz 66 -0.337807 7 C pz 189 -0.337807 19 C pz 70 -0.320662 7 C d 1 193 0.320662 19 C d 1 28 -0.308325 3 C pz 236 -0.308325 23 C pz 113 0.297604 11 C pz 151 0.297604 15 C pz Vector 158 Occ=0.000000D+00 E= 1.401067D+00 Symmetry=b MO Center= -6.8D-11, 9.8D-10, 2.1D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 -0.430287 5 C pz 217 0.430287 21 C pz 113 -0.413986 11 C pz 151 0.413986 15 C pz 28 0.395701 3 C pz 236 -0.395701 23 C pz 94 0.382961 9 C pz 170 -0.382961 17 C pz 70 0.315915 7 C d 1 193 0.315915 19 C d 1 Vector 159 Occ=0.000000D+00 E= 1.410151D+00 Symmetry=a MO Center= 1.6D-10, -9.8D-10, 1.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.506914 3 C pz 236 -0.506914 23 C pz 14 0.500884 2 C pz 137 0.500884 14 C pz 66 0.309137 7 C pz 189 0.309137 19 C pz 94 -0.287359 9 C pz 170 -0.287359 17 C pz 49 0.276842 5 C d -1 219 -0.276842 21 C d -1 Vector 160 Occ=0.000000D+00 E= 1.412532D+00 Symmetry=a MO Center= 1.1D-10, 6.0D-10, -1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 2.877533 7 C px 187 -2.877533 19 C px 41 2.599058 5 C s 211 2.599058 21 C s 88 -2.369705 9 C s 164 -2.369705 17 C s 22 -1.292290 3 C s 230 -1.292290 23 C s 60 1.167605 7 C s 79 -1.167237 8 N py Vector 161 Occ=0.000000D+00 E= 1.414002D+00 Symmetry=b MO Center= -3.7D-11, 1.4D-10, 2.8D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.645060 2 C pz 137 -0.645060 14 C pz 28 -0.453007 3 C pz 236 0.453007 23 C pz 113 -0.402644 11 C pz 151 0.402644 15 C pz 5 -0.315572 1 H pz 128 0.315572 13 H pz 117 -0.279719 11 C d 1 155 -0.279719 15 C d 1 Vector 162 Occ=0.000000D+00 E= 1.417499D+00 Symmetry=b MO Center= -3.6D-11, -8.9D-09, 5.5D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -1.659560 9 C s 164 1.659560 17 C s 74 1.539258 8 N s 197 -1.539258 20 N s 41 1.346585 5 C s 211 -1.346585 21 C s 64 1.187902 7 C px 187 1.187902 19 C px 78 -1.043110 8 N px 201 -1.043110 20 N px Vector 163 Occ=0.000000D+00 E= 1.435545D+00 Symmetry=a MO Center= -7.6D-11, -5.0D-10, -2.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 0.715925 11 C pz 151 0.715925 15 C pz 94 -0.626085 9 C pz 170 -0.626085 17 C pz 14 -0.586175 2 C pz 137 -0.586175 14 C pz 66 0.509771 7 C pz 189 0.509771 19 C pz 28 0.382382 3 C pz 236 0.382382 23 C pz Vector 164 Occ=0.000000D+00 E= 1.456887D+00 Symmetry=a MO Center= -5.3D-11, 1.3D-09, 3.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.177756 9 C s 164 2.177756 17 C s 65 -1.865562 7 C py 188 1.865562 19 C py 64 -1.403334 7 C px 187 1.403334 19 C px 74 -1.153473 8 N s 197 -1.153473 20 N s 92 -1.118609 9 C px 168 1.118609 17 C px Vector 165 Occ=0.000000D+00 E= 1.459935D+00 Symmetry=b MO Center= 1.2D-11, 3.6D-10, -9.2D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.832454 7 C pz 189 -0.832454 19 C pz 94 -0.731677 9 C pz 170 0.731677 17 C pz 47 -0.722068 5 C pz 217 0.722068 21 C pz 113 0.569651 11 C pz 151 -0.569651 15 C pz 28 0.550720 3 C pz 236 -0.550720 23 C pz Vector 166 Occ=0.000000D+00 E= 1.493354D+00 Symmetry=a MO Center= -6.1D-12, 3.7D-10, 2.2D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.513247 5 C pz 217 0.513247 21 C pz 66 -0.490664 7 C pz 189 -0.490664 19 C pz 94 0.410397 9 C pz 170 0.410397 17 C pz 28 -0.396127 3 C pz 236 -0.396127 23 C pz 57 -0.393995 6 H pz 227 -0.393995 22 H pz Vector 167 Occ=0.000000D+00 E= 1.497278D+00 Symmetry=a MO Center= 1.3D-10, -1.0D-09, -1.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.568214 8 N s 197 2.568214 20 N s 65 2.155870 7 C py 188 -2.155870 19 C py 41 -1.434293 5 C s 211 -1.434293 21 C s 8 1.075270 2 C s 131 1.075270 14 C s 60 -1.062674 7 C s 183 -1.062674 19 C s Vector 168 Occ=0.000000D+00 E= 1.501167D+00 Symmetry=b MO Center= -4.6D-10, -5.4D-10, 1.2D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.689197 9 C s 164 -1.689197 17 C s 65 -1.431873 7 C py 188 -1.431873 19 C py 41 1.259596 5 C s 211 -1.259595 21 C s 79 -0.945148 8 N py 202 -0.945148 20 N py 107 -0.824160 11 C s 145 0.824160 15 C s Vector 169 Occ=0.000000D+00 E= 1.514420D+00 Symmetry=b MO Center= -2.1D-09, 1.7D-08, 1.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.669735 8 N s 197 -2.669735 20 N s 78 -1.259005 8 N px 201 -1.259005 20 N px 60 -1.224214 7 C s 183 1.224214 19 C s 41 0.962577 5 C s 211 -0.962577 21 C s 8 0.776062 2 C s 131 -0.776062 14 C s Vector 170 Occ=0.000000D+00 E= 1.526410D+00 Symmetry=b MO Center= 9.8D-10, 3.9D-09, 9.6D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.353901 2 C s 131 -1.353901 14 C s 22 -1.325568 3 C s 230 1.325568 23 C s 107 -1.260207 11 C s 145 1.260207 15 C s 41 1.224168 5 C s 211 -1.224168 21 C s 93 0.850509 9 C py 169 0.850509 17 C py Vector 171 Occ=0.000000D+00 E= 1.532793D+00 Symmetry=a MO Center= 1.2D-09, -6.3D-09, 1.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.034868 7 C s 183 1.034868 19 C s 93 0.628214 9 C py 169 -0.628214 17 C py 107 -0.593682 11 C s 145 -0.593682 15 C s 65 -0.553736 7 C py 188 0.553736 19 C py 46 0.535175 5 C py 216 -0.535175 21 C py Vector 172 Occ=0.000000D+00 E= 1.539098D+00 Symmetry=a MO Center= 3.2D-10, -1.6D-08, -4.3D-04, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 1.472845 7 C px 187 -1.472845 19 C px 41 1.416974 5 C s 211 1.416974 21 C s 88 -1.245329 9 C s 164 -1.245329 17 C s 46 -0.561537 5 C py 216 0.561537 21 C py 8 -0.489842 2 C s 131 -0.489842 14 C s Vector 173 Occ=0.000000D+00 E= 1.539307D+00 Symmetry=b MO Center= 5.2D-11, 3.0D-10, -9.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.863934 8 N s 197 -0.863934 20 N s 8 0.739251 2 C s 131 -0.739251 14 C s 41 -0.711685 5 C s 211 0.711685 21 C s 22 -0.540464 3 C s 230 0.540464 23 C s 64 -0.477416 7 C px 187 -0.477416 19 C px Vector 174 Occ=0.000000D+00 E= 1.553410D+00 Symmetry=b MO Center= 2.2D-10, -1.0D-09, -1.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.728158 3 C s 230 -2.728158 23 C s 41 -2.011067 5 C s 211 2.011067 21 C s 46 -1.024085 5 C py 216 -1.024085 21 C py 60 0.990051 7 C s 183 -0.990051 19 C s 13 0.903109 2 C py 136 0.903109 14 C py Vector 175 Occ=0.000000D+00 E= 1.563400D+00 Symmetry=a MO Center= -7.3D-10, 9.0D-10, 4.1D-04, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.061706 11 C s 145 3.061706 15 C s 41 -1.720052 5 C s 211 -1.720052 21 C s 93 -1.500451 9 C py 169 1.500451 17 C py 12 -1.468386 2 C px 135 1.468386 14 C px 88 -1.224281 9 C s 164 -1.224281 17 C s Vector 176 Occ=0.000000D+00 E= 1.573170D+00 Symmetry=b MO Center= 1.8D-10, -6.6D-10, -2.6D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.460893 1 H pz 128 -0.460893 13 H pz 123 0.415683 12 H pz 161 -0.415683 16 H pz 38 0.366638 4 H pz 246 -0.366638 24 H pz 16 -0.297399 2 C d -1 139 -0.297399 14 C d -1 115 -0.223259 11 C d -1 153 -0.223259 15 C d -1 Vector 177 Occ=0.000000D+00 E= 1.574954D+00 Symmetry=a MO Center= 3.2D-10, 7.4D-10, -4.2D-04, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.471294 1 H pz 128 0.471294 13 H pz 123 0.419288 12 H pz 161 0.419288 16 H pz 38 0.360824 4 H pz 246 0.360824 24 H pz 16 -0.311538 2 C d -1 139 0.311538 14 C d -1 115 -0.237635 11 C d -1 153 0.237635 15 C d -1 Vector 178 Occ=0.000000D+00 E= 1.591706D+00 Symmetry=a MO Center= -3.1D-10, -5.4D-10, -1.7D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 6.699044 9 C s 164 6.699044 17 C s 60 -5.533974 7 C s 183 -5.533974 19 C s 107 -4.471767 11 C s 145 -4.471767 15 C s 22 -3.999761 3 C s 230 -3.999761 23 C s 8 3.600489 2 C s 131 3.600489 14 C s Vector 179 Occ=0.000000D+00 E= 1.599314D+00 Symmetry=b MO Center= -2.7D-10, -4.1D-10, 1.8D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.340783 4 H pz 246 0.340783 24 H pz 70 0.337769 7 C d 1 193 0.337769 19 C d 1 104 0.330222 10 H pz 180 -0.330222 18 H pz 18 0.325270 2 C d 1 141 0.325270 14 C d 1 98 0.319507 9 C d 1 174 0.319507 17 C d 1 Vector 180 Occ=0.000000D+00 E= 1.613627D+00 Symmetry=b MO Center= 6.0D-09, -1.0D-08, 1.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.062982 5 C s 211 -4.062982 21 C s 107 -3.681159 11 C s 145 3.681159 15 C s 64 2.286719 7 C px 187 2.286719 19 C px 27 1.899876 3 C py 235 1.899876 23 C py 93 1.852653 9 C py 169 1.852653 17 C py Vector 181 Occ=0.000000D+00 E= 1.620839D+00 Symmetry=a MO Center= 3.3D-11, 9.3D-11, 4.1D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.403770 4 H pz 246 0.403770 24 H pz 104 -0.376259 10 H pz 180 -0.376259 18 H pz 123 -0.332133 12 H pz 161 -0.332133 16 H pz 32 -0.301290 3 C d 1 240 0.301290 23 C d 1 57 0.293673 6 H pz 227 0.293673 22 H pz Vector 182 Occ=0.000000D+00 E= 1.638365D+00 Symmetry=a MO Center= -6.8D-09, 9.9D-09, 2.1D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.078804 7 C s 183 3.078804 19 C s 8 -2.129273 2 C s 131 -2.129273 14 C s 46 1.839576 5 C py 216 -1.839576 21 C py 74 -1.710514 8 N s 197 -1.710514 20 N s 111 -1.615521 11 C px 149 1.615521 15 C px Vector 183 Occ=0.000000D+00 E= 1.649926D+00 Symmetry=a MO Center= -1.4D-09, 6.0D-08, 6.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 5.604128 2 C s 131 5.604128 14 C s 60 -4.940491 7 C s 183 -4.940491 19 C s 22 -4.892632 3 C s 230 -4.892632 23 C s 88 4.319803 9 C s 164 4.319803 17 C s 107 -3.830870 11 C s 145 -3.830870 15 C s Vector 184 Occ=0.000000D+00 E= 1.651444D+00 Symmetry=b MO Center= 5.0D-09, -6.7D-08, -1.4D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.799085 2 C s 131 -2.799086 14 C s 60 -2.343315 7 C s 183 2.343316 19 C s 45 1.957278 5 C px 215 1.957278 21 C px 41 1.753701 5 C s 211 -1.753701 21 C s 111 1.726001 11 C px 149 1.726001 15 C px Vector 185 Occ=0.000000D+00 E= 1.676540D+00 Symmetry=b MO Center= -6.4D-11, 6.2D-11, 1.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.515166 5 C d -1 219 0.515166 21 C d -1 96 0.395723 9 C d -1 172 0.395723 17 C d -1 115 0.389491 11 C d -1 153 0.389491 15 C d -1 30 0.370096 3 C d -1 238 0.370096 23 C d -1 57 0.291461 6 H pz 227 -0.291461 22 H pz Vector 186 Occ=0.000000D+00 E= 1.678969D+00 Symmetry=a MO Center= -5.2D-10, 2.8D-09, -2.1D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -4.795487 5 C s 211 -4.795487 21 C s 107 4.592349 11 C s 145 4.592349 15 C s 22 4.554060 3 C s 230 4.554060 23 C s 8 -3.962287 2 C s 131 -3.962287 14 C s 65 3.725538 7 C py 188 -3.725538 19 C py Vector 187 Occ=0.000000D+00 E= 1.690354D+00 Symmetry=a MO Center= -1.6D-12, 7.8D-12, 3.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.504235 5 C d -1 219 -0.504235 21 C d -1 96 0.469850 9 C d -1 172 -0.469850 17 C d -1 30 0.441621 3 C d -1 238 -0.441621 23 C d -1 115 0.414228 11 C d -1 153 -0.414228 15 C d -1 117 0.320494 11 C d 1 155 -0.320494 15 C d 1 Vector 188 Occ=0.000000D+00 E= 1.695323D+00 Symmetry=b MO Center= -4.5D-09, 2.2D-09, -2.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 6.029869 11 C s 145 -6.029869 15 C s 22 5.730143 3 C s 88 -5.741962 9 C s 164 5.741962 17 C s 230 -5.730143 23 C s 8 -5.361716 2 C s 131 5.361716 14 C s 41 -5.324534 5 C s 211 5.324534 21 C s Vector 189 Occ=0.000000D+00 E= 1.707406D+00 Symmetry=b MO Center= -2.1D-12, 2.3D-10, -2.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 0.468170 7 C d 1 193 0.468170 19 C d 1 18 0.455709 2 C d 1 141 0.455709 14 C d 1 96 -0.383858 9 C d -1 172 -0.383858 17 C d -1 30 -0.353149 3 C d -1 238 -0.353149 23 C d -1 123 -0.260658 12 H pz 161 0.260658 16 H pz Vector 190 Occ=0.000000D+00 E= 1.738565D+00 Symmetry=b MO Center= -3.1D-10, 9.7D-10, -5.7D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.395965 5 C d 1 221 0.395965 21 C d 1 5 0.365062 1 H pz 128 -0.365062 13 H pz 98 -0.331391 9 C d 1 174 -0.331391 17 C d 1 104 -0.313282 10 H pz 180 0.313282 18 H pz 57 -0.270834 6 H pz 227 0.270834 22 H pz Vector 191 Occ=0.000000D+00 E= 1.739344D+00 Symmetry=a MO Center= 3.2D-10, -7.4D-10, 1.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.534679 2 C d 1 141 -0.534679 14 C d 1 70 0.477213 7 C d 1 193 -0.477213 19 C d 1 30 -0.336216 3 C d -1 238 0.336216 23 C d -1 57 0.274536 6 H pz 227 0.274536 22 H pz 96 -0.242581 9 C d -1 172 0.242581 17 C d -1 Vector 192 Occ=0.000000D+00 E= 1.748463D+00 Symmetry=b MO Center= 2.0D-10, 5.4D-11, -1.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.944583 3 C s 230 -4.944583 23 C s 88 -4.855561 9 C s 164 4.855561 17 C s 107 3.103079 11 C s 145 -3.103079 15 C s 60 2.730733 7 C s 183 -2.730733 19 C s 46 -2.683737 5 C py 216 -2.683737 21 C py Vector 193 Occ=0.000000D+00 E= 1.750549D+00 Symmetry=a MO Center= 4.3D-09, 4.3D-09, -1.3D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 2.485729 2 C s 131 2.485729 14 C s 22 -2.080713 3 C s 107 -2.076948 11 C s 145 -2.076948 15 C s 230 -2.080713 23 C s 13 -1.687546 2 C py 136 1.687546 14 C py 26 -1.134515 3 C px 234 1.134515 23 C px Vector 194 Occ=0.000000D+00 E= 1.758872D+00 Symmetry=b MO Center= -1.2D-09, 1.5D-09, 1.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.031102 3 C s 230 -2.031102 23 C s 8 -1.393849 2 C s 131 1.393849 14 C s 60 -1.355883 7 C s 183 1.355883 19 C s 13 1.172487 2 C py 136 1.172487 14 C py 112 -1.076737 11 C py 150 -1.076737 15 C py Vector 195 Occ=0.000000D+00 E= 1.766883D+00 Symmetry=b MO Center= -2.5D-10, 6.5D-09, -3.3D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 2.301279 3 C s 230 -2.301279 23 C s 46 -1.162761 5 C py 216 -1.162761 21 C py 8 -1.154164 2 C s 131 1.154164 14 C s 64 1.079288 7 C px 187 1.079288 19 C px 26 1.035501 3 C px 234 1.035501 23 C px Vector 196 Occ=0.000000D+00 E= 1.769553D+00 Symmetry=a MO Center= 5.3D-10, -8.6D-09, 5.4D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 1.677652 11 C s 145 1.677652 15 C s 64 -1.497118 7 C px 187 1.497118 19 C px 93 -1.150723 9 C py 169 1.150723 17 C py 22 -1.110900 3 C s 230 -1.110900 23 C s 60 -0.678667 7 C s 183 -0.678667 19 C s Vector 197 Occ=0.000000D+00 E= 1.774153D+00 Symmetry=a MO Center= 8.8D-11, -1.1D-09, -6.3D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.398434 1 H pz 128 0.398434 13 H pz 51 0.387980 5 C d 1 221 -0.387980 21 C d 1 104 -0.380951 10 H pz 180 -0.380951 18 H pz 16 -0.376922 2 C d -1 139 0.376922 14 C d -1 98 -0.371197 9 C d 1 174 0.371197 17 C d 1 Vector 198 Occ=0.000000D+00 E= 1.778924D+00 Symmetry=b MO Center= -1.0D-08, -3.3D-08, -7.4D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -4.704031 7 C s 183 4.704031 19 C s 8 4.310002 2 C s 131 -4.310002 14 C s 111 2.547555 11 C px 149 2.547555 15 C px 93 -1.897406 9 C py 169 -1.897406 17 C py 92 -1.627843 9 C px 168 -1.627843 17 C px Vector 199 Occ=0.000000D+00 E= 1.780161D+00 Symmetry=a MO Center= 6.2D-09, 5.3D-08, -3.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.356167 2 C px 135 -3.356167 14 C px 112 -2.393486 11 C py 150 2.393486 15 C py 22 2.273422 3 C s 230 2.273422 23 C s 88 -2.165348 9 C s 164 -2.165348 17 C s 111 2.011163 11 C px 149 -2.011163 15 C px Vector 200 Occ=0.000000D+00 E= 1.788226D+00 Symmetry=a MO Center= -6.4D-10, 6.4D-09, 1.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.947972 3 C py 235 -2.947972 23 C py 60 2.838470 7 C s 183 2.838470 19 C s 46 2.588378 5 C py 216 -2.588378 21 C py 107 -2.307396 11 C s 145 -2.307396 15 C s 8 -2.021995 2 C s 131 -2.021995 14 C s Vector 201 Occ=0.000000D+00 E= 1.802958D+00 Symmetry=b MO Center= -2.5D-09, -3.0D-08, 2.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 3.882175 3 C py 235 3.882175 23 C py 12 3.744401 2 C px 135 3.744401 14 C px 46 3.607352 5 C py 216 3.607352 21 C py 74 -3.238978 8 N s 197 3.238978 20 N s 107 -2.751073 11 C s 145 2.751073 15 C s Vector 202 Occ=0.000000D+00 E= 1.845742D+00 Symmetry=b MO Center= 1.7D-09, 1.3D-09, 1.6D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 2.856716 8 N s 197 -2.856716 20 N s 27 2.245895 3 C py 235 2.245896 23 C py 93 -2.006070 9 C py 169 -2.006070 17 C py 64 -1.886500 7 C px 187 -1.886500 19 C px 12 1.847608 2 C px 135 1.847608 14 C px Vector 203 Occ=0.000000D+00 E= 1.861751D+00 Symmetry=a MO Center= 3.3D-09, 7.3D-11, 7.5D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 4.730011 7 C px 187 -4.730011 19 C px 46 -3.835204 5 C py 216 3.835204 21 C py 93 3.752395 9 C py 169 -3.752395 17 C py 27 -3.605079 3 C py 235 3.605079 23 C py 45 3.239110 5 C px 215 -3.239110 21 C px Vector 204 Occ=0.000000D+00 E= 1.902774D+00 Symmetry=b MO Center= -7.4D-10, 8.4D-09, -2.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.389081 3 C d 1 240 0.389081 23 C d 1 98 -0.384934 9 C d 1 174 -0.384934 17 C d 1 57 0.367161 6 H pz 227 -0.367161 22 H pz 117 0.349670 11 C d 1 155 0.349670 15 C d 1 123 0.346445 12 H pz 161 -0.346445 16 H pz Vector 205 Occ=0.000000D+00 E= 1.903940D+00 Symmetry=b MO Center= -1.6D-09, -9.9D-09, 1.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 3.268723 11 C s 145 -3.268723 15 C s 93 -2.766665 9 C py 169 -2.766665 17 C py 112 -2.108277 11 C py 150 -2.108277 15 C py 64 -1.681027 7 C px 187 -1.681027 19 C px 74 1.538533 8 N s 197 -1.538533 20 N s Vector 206 Occ=0.000000D+00 E= 1.904820D+00 Symmetry=a MO Center= -1.1D-11, 3.0D-09, 3.2D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.385196 9 C d 1 174 0.385196 17 C d 1 32 0.379182 3 C d 1 240 -0.379182 23 C d 1 57 0.360476 6 H pz 227 0.360476 22 H pz 104 -0.347187 10 H pz 123 0.346659 12 H pz 161 0.346659 16 H pz 180 -0.347187 18 H pz Vector 207 Occ=0.000000D+00 E= 1.923082D+00 Symmetry=a MO Center= 2.3D-09, 8.9D-09, -1.6D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.324926 2 C s 107 -4.334145 11 C s 131 4.324926 14 C s 145 -4.334145 15 C s 22 -3.430409 3 C s 230 -3.430409 23 C s 88 2.978599 9 C s 164 2.978599 17 C s 13 -2.207576 2 C py 136 2.207576 14 C py Vector 208 Occ=0.000000D+00 E= 1.923965D+00 Symmetry=b MO Center= 3.5D-08, -7.0D-08, 2.4D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 4.349426 2 C s 131 -4.349426 14 C s 22 -4.270299 3 C s 230 4.270299 23 C s 107 -2.809725 11 C s 145 2.809725 15 C s 41 2.785788 5 C s 211 -2.785788 21 C s 13 -2.189942 2 C py 136 -2.189942 14 C py Vector 209 Occ=0.000000D+00 E= 1.927492D+00 Symmetry=a MO Center= -3.3D-08, 5.9D-08, 1.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.264305 5 C s 211 3.264305 21 C s 64 2.650172 7 C px 88 -2.656330 9 C s 164 -2.656330 17 C s 187 -2.650172 19 C px 22 -2.422789 3 C s 230 -2.422789 23 C s 45 1.720471 5 C px 215 -1.720471 21 C px Vector 210 Occ=0.000000D+00 E= 1.957293D+00 Symmetry=b MO Center= 6.8D-12, -3.3D-11, 3.6D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.452183 2 C d -1 139 0.452183 14 C d -1 68 -0.414764 7 C d -1 191 -0.414764 19 C d -1 80 -0.357671 8 N pz 203 0.357671 20 N pz 5 -0.346339 1 H pz 128 0.346339 13 H pz 117 0.334995 11 C d 1 155 0.334995 15 C d 1 Vector 211 Occ=0.000000D+00 E= 1.971753D+00 Symmetry=b MO Center= -5.0D-09, 6.2D-09, -1.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -4.646286 9 C s 164 4.646286 17 C s 64 4.423330 7 C px 187 4.423330 19 C px 74 -3.029275 8 N s 197 3.029275 20 N s 41 2.721055 5 C s 93 2.731290 9 C py 169 2.731289 17 C py 211 -2.721055 21 C s Vector 212 Occ=0.000000D+00 E= 2.011559D+00 Symmetry=a MO Center= 5.6D-09, -5.3D-09, 1.2D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.850921 5 C s 211 4.850921 21 C s 22 -2.558175 3 C s 230 -2.558175 23 C s 64 2.199459 7 C px 187 -2.199459 19 C px 65 -2.129214 7 C py 188 2.129214 19 C py 60 -1.987459 7 C s 183 -1.987459 19 C s Vector 213 Occ=0.000000D+00 E= 2.063021D+00 Symmetry=a MO Center= 1.7D-11, -1.9D-10, -7.5D-05, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.539381 2 C d -1 139 -0.539381 14 C d -1 32 -0.428932 3 C d 1 240 0.428932 23 C d 1 117 0.391161 11 C d 1 155 -0.391161 15 C d 1 5 -0.362003 1 H pz 128 -0.362003 13 H pz 82 -0.317733 8 N d -1 205 0.317733 20 N d -1 Vector 214 Occ=0.000000D+00 E= 2.081726D+00 Symmetry=b MO Center= -2.2D-09, 7.9D-09, -3.6D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.863868 5 C s 211 -5.863868 21 C s 60 -5.823878 7 C s 183 5.823878 19 C s 88 3.879168 9 C s 164 -3.879168 17 C s 22 -3.731959 3 C s 230 3.731959 23 C s 65 -3.435167 7 C py 188 -3.435167 19 C py Vector 215 Occ=0.000000D+00 E= 2.082491D+00 Symmetry=b MO Center= -3.2D-10, -3.0D-10, 3.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.373456 5 C s 211 -1.373456 21 C s 60 -1.351618 7 C s 183 1.351618 19 C s 88 0.895786 9 C s 164 -0.895786 17 C s 22 -0.870217 3 C s 230 0.870217 23 C s 65 -0.803896 7 C py 188 -0.803896 19 C py Vector 216 Occ=0.000000D+00 E= 2.108030D+00 Symmetry=a MO Center= -7.4D-10, -6.7D-09, -7.9D-04, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -5.039648 9 C s 164 -5.039648 17 C s 60 4.979390 7 C s 183 4.979390 19 C s 92 2.463048 9 C px 168 -2.463048 17 C px 107 2.096943 11 C s 145 2.096943 15 C s 64 1.851882 7 C px 187 -1.851882 19 C px Vector 217 Occ=0.000000D+00 E= 2.120512D+00 Symmetry=a MO Center= 4.7D-12, -7.6D-11, 5.4D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 -0.557233 7 C d 1 193 0.557233 19 C d 1 18 0.514373 2 C d 1 141 -0.514373 14 C d 1 96 0.506329 9 C d -1 172 -0.506329 17 C d -1 30 -0.495329 3 C d -1 238 0.495329 23 C d -1 49 -0.439869 5 C d -1 219 0.439869 21 C d -1 Vector 218 Occ=0.000000D+00 E= 2.192344D+00 Symmetry=b MO Center= 3.5D-11, 1.2D-10, 7.1D-05, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.485326 7 C d -1 191 0.485326 19 C d -1 98 -0.423333 9 C d 1 174 -0.423333 17 C d 1 117 0.366673 11 C d 1 155 0.366673 15 C d 1 16 0.356010 2 C d -1 49 -0.356777 5 C d -1 139 0.356010 14 C d -1 219 -0.356777 21 C d -1 Vector 219 Occ=0.000000D+00 E= 2.301677D+00 Symmetry=b MO Center= -6.5D-11, -1.6D-11, 2.9D-04, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.929580 5 C s 211 -0.929580 21 C s 4 0.689483 1 H py 127 0.689483 13 H py 1 -0.629147 1 H s 124 0.629147 13 H s 36 -0.555922 4 H px 244 -0.555922 24 H px 34 -0.551068 4 H s 119 -0.549797 12 H s Vector 220 Occ=0.000000D+00 E= 2.302235D+00 Symmetry=a MO Center= 2.6D-10, 2.8D-10, -2.0D-04, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.163552 9 C s 164 1.163552 17 C s 41 1.045575 5 C s 211 1.045575 21 C s 65 -0.864528 7 C py 188 0.864528 19 C py 74 -0.691943 8 N s 197 -0.691943 20 N s 4 0.638385 1 H py 127 -0.638385 13 H py Vector 221 Occ=0.000000D+00 E= 2.323295D+00 Symmetry=a MO Center= 1.9D-08, 5.2D-08, -1.2D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 2.800414 9 C s 164 2.800414 17 C s 60 -1.916539 7 C s 183 -1.916539 19 C s 65 -1.767796 7 C py 188 1.767796 19 C py 8 -1.562844 2 C s 131 -1.562844 14 C s 74 -1.114004 8 N s 197 -1.114004 20 N s Vector 222 Occ=0.000000D+00 E= 2.327842D+00 Symmetry=a MO Center= 7.4D-10, 8.6D-10, 4.7D-05, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.600046 8 N d -1 205 -0.600046 20 N d -1 68 0.568374 7 C d -1 191 -0.568374 19 C d -1 98 -0.293318 9 C d 1 174 0.293318 17 C d 1 51 0.290173 5 C d 1 221 -0.290173 21 C d 1 84 0.273618 8 N d 1 207 -0.273618 20 N d 1 Vector 223 Occ=0.000000D+00 E= 2.330842D+00 Symmetry=b MO Center= -1.5D-08, -7.0D-08, -8.7D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 4.086166 9 C s 164 -4.086166 17 C s 22 2.494513 3 C s 230 -2.494513 23 C s 60 -2.467434 7 C s 183 2.467434 19 C s 107 -1.588933 11 C s 145 1.588933 15 C s 41 -1.461279 5 C s 211 1.461279 21 C s Vector 224 Occ=0.000000D+00 E= 2.345079D+00 Symmetry=b MO Center= 6.9D-10, 1.8D-09, 4.6D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 0.571205 6 H s 223 -0.571205 22 H s 88 0.556185 9 C s 164 -0.556185 17 C s 45 0.545858 5 C px 215 0.545858 21 C px 119 -0.533937 12 H s 157 0.533937 16 H s 34 0.530835 4 H s 36 0.530197 4 H px Vector 225 Occ=0.000000D+00 E= 2.351627D+00 Symmetry=b MO Center= 1.1D-08, 1.2D-08, 1.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.397745 5 C s 211 -3.397745 21 C s 107 3.053148 11 C s 145 -3.053148 15 C s 8 -2.417347 2 C s 131 2.417347 14 C s 60 -1.637941 7 C s 183 1.637941 19 C s 88 -1.303335 9 C s 164 1.303335 17 C s Vector 226 Occ=0.000000D+00 E= 2.353447D+00 Symmetry=a MO Center= -1.1D-08, 1.8D-08, 1.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.835809 3 C s 230 1.835809 23 C s 8 -1.421992 2 C s 131 -1.421992 14 C s 60 -1.121136 7 C s 183 -1.121136 19 C s 88 0.740085 9 C s 164 0.740085 17 C s 92 -0.717611 9 C px 168 0.717611 17 C px Vector 227 Occ=0.000000D+00 E= 2.372790D+00 Symmetry=a MO Center= 2.0D-10, -1.7D-08, -1.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 4.120415 9 C s 164 4.120415 17 C s 107 -3.951853 11 C s 145 -3.951853 15 C s 41 -2.626520 5 C s 211 -2.626520 21 C s 64 -1.595823 7 C px 187 1.595823 19 C px 8 1.527324 2 C s 131 1.527324 14 C s Vector 228 Occ=0.000000D+00 E= 2.414437D+00 Symmetry=a MO Center= -2.7D-09, 2.2D-09, -2.2D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 3.239238 3 C s 230 3.239238 23 C s 8 -2.821721 2 C s 131 -2.821721 14 C s 64 2.183443 7 C px 187 -2.183443 19 C px 88 -2.125752 9 C s 164 -2.125752 17 C s 46 -1.685387 5 C py 216 1.685387 21 C py Vector 229 Occ=0.000000D+00 E= 2.438873D+00 Symmetry=b MO Center= -1.7D-09, -2.3D-09, -1.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.853276 3 C s 230 -1.853276 23 C s 8 -1.299909 2 C s 131 1.299909 14 C s 79 -0.985141 8 N py 202 -0.985141 20 N py 60 0.901191 7 C s 183 -0.901191 19 C s 26 0.795309 3 C px 234 0.795309 23 C px Vector 230 Occ=0.000000D+00 E= 2.461747D+00 Symmetry=a MO Center= 4.0D-10, 1.1D-09, 1.3D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.401796 5 C s 211 1.401796 21 C s 22 -1.023697 3 C s 230 -1.023697 23 C s 64 0.759638 7 C px 187 -0.759638 19 C px 8 -0.722262 2 C s 131 -0.722262 14 C s 52 0.626249 5 C d 2 222 0.626249 21 C d 2 Vector 231 Occ=0.000000D+00 E= 2.515898D+00 Symmetry=b MO Center= -3.8D-12, -3.2D-11, -4.7D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.708579 8 N d 1 207 0.708579 20 N d 1 82 -0.604137 8 N d -1 205 -0.604137 20 N d -1 80 0.348297 8 N pz 203 -0.348297 20 N pz 70 -0.308829 7 C d 1 193 -0.308829 19 C d 1 51 -0.217298 5 C d 1 221 -0.217298 21 C d 1 Vector 232 Occ=0.000000D+00 E= 2.553761D+00 Symmetry=b MO Center= 5.0D-10, 5.7D-10, 1.9D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 4.262281 3 C s 230 -4.262281 23 C s 107 3.914916 11 C s 145 -3.914916 15 C s 88 -3.814173 9 C s 164 3.814173 17 C s 41 -3.118200 5 C s 211 3.118200 21 C s 8 -2.148908 2 C s 131 2.148908 14 C s Vector 233 Occ=0.000000D+00 E= 2.575496D+00 Symmetry=a MO Center= -1.6D-09, 9.9D-09, 4.0D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 107 2.003704 11 C s 145 2.003704 15 C s 88 -1.471641 9 C s 164 -1.471641 17 C s 22 1.463516 3 C s 230 1.463516 23 C s 41 -1.291500 5 C s 211 -1.291500 21 C s 27 -1.059337 3 C py 235 1.059337 23 C py Vector 234 Occ=0.000000D+00 E= 2.607663D+00 Symmetry=b MO Center= -2.9D-11, -5.5D-09, 4.6D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -6.440978 3 C s 230 6.440978 23 C s 8 6.211068 2 C s 41 6.225346 5 C s 131 -6.211068 14 C s 211 -6.225346 21 C s 107 -6.177537 11 C s 145 6.177537 15 C s 88 6.082085 9 C s 164 -6.082085 17 C s Vector 235 Occ=0.000000D+00 E= 2.622555D+00 Symmetry=a MO Center= -1.2D-09, 1.6D-09, -1.2D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -7.183738 7 C s 183 -7.183738 19 C s 41 7.096761 5 C s 211 7.096761 21 C s 8 6.594743 2 C s 131 6.594743 14 C s 107 -6.471037 11 C s 145 -6.471037 15 C s 22 -6.198079 3 C s 230 -6.198079 23 C s Vector 236 Occ=0.000000D+00 E= 2.635359D+00 Symmetry=b MO Center= 2.5D-09, -5.3D-09, 9.7D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.162626 5 C s 211 -4.162626 21 C s 60 -3.870636 7 C s 183 3.870636 19 C s 107 -3.790232 11 C s 145 3.790232 15 C s 8 3.508411 2 C s 131 -3.508411 14 C s 22 -3.362818 3 C s 230 3.362818 23 C s Vector 237 Occ=0.000000D+00 E= 2.659183D+00 Symmetry=a MO Center= -1.0D-09, -1.3D-08, -3.7D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 4.330288 7 C s 183 4.330289 19 C s 88 -3.957091 9 C s 164 -3.957091 17 C s 22 3.891949 3 C s 230 3.891949 23 C s 8 -3.739256 2 C s 131 -3.739256 14 C s 107 3.600322 11 C s 145 3.600322 15 C s Vector 238 Occ=0.000000D+00 E= 2.704385D+00 Symmetry=b MO Center= 3.4D-10, 1.5D-08, 1.2D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 6.581533 7 C s 183 -6.581533 19 C s 8 -4.599075 2 C s 131 4.599075 14 C s 41 -4.091546 5 C s 211 4.091546 21 C s 74 -4.050587 8 N s 88 -4.070106 9 C s 164 4.070106 17 C s 197 4.050587 20 N s Vector 239 Occ=0.000000D+00 E= 2.754339D+00 Symmetry=b MO Center= 7.3D-11, -1.8D-09, 5.6D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 4.139508 8 N s 197 -4.139508 20 N s 60 -2.508125 7 C s 183 2.508124 19 C s 78 -1.277625 8 N px 201 -1.277625 20 N px 93 -1.083764 9 C py 169 -1.083764 17 C py 88 0.974730 9 C s 164 -0.974730 17 C s Vector 240 Occ=0.000000D+00 E= 2.758240D+00 Symmetry=a MO Center= 8.3D-11, -3.9D-10, -6.0D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.475588 2 C s 131 1.475588 14 C s 107 -1.323459 11 C s 145 -1.323459 15 C s 22 -1.212051 3 C s 230 -1.212051 23 C s 88 0.903288 9 C s 164 0.903288 17 C s 41 0.841386 5 C s 211 0.841386 21 C s Vector 241 Occ=0.000000D+00 E= 2.810054D+00 Symmetry=a MO Center= 3.8D-10, -3.4D-08, 3.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.739358 9 C s 164 1.739358 17 C s 64 -1.101357 7 C px 187 1.101357 19 C px 107 -1.020481 11 C s 145 -1.020481 15 C s 60 -0.773332 7 C s 183 -0.773332 19 C s 100 -0.725097 10 H s 176 -0.725097 18 H s Vector 242 Occ=0.000000D+00 E= 2.813952D+00 Symmetry=b MO Center= 5.4D-10, 3.5D-08, -2.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.471465 9 C s 164 -1.471465 17 C s 107 -1.015594 11 C s 145 1.015594 15 C s 64 -0.871755 7 C px 187 -0.871755 19 C px 65 -0.836634 7 C py 188 -0.836634 19 C py 114 -0.820015 11 C d -2 152 0.820015 15 C d -2 Vector 243 Occ=0.000000D+00 E= 3.060405D+00 Symmetry=b MO Center= -1.2D-10, -2.4D-10, 3.1D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 3.903816 8 N s 197 -3.903816 20 N s 60 -2.373042 7 C s 183 2.373042 19 C s 78 -1.800800 8 N px 201 -1.800800 20 N px 79 -1.436894 8 N py 202 -1.436894 20 N py 8 1.372093 2 C s 131 -1.372093 14 C s Vector 244 Occ=0.000000D+00 E= 3.061536D+00 Symmetry=a MO Center= 1.9D-11, -9.0D-10, -4.6D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.293598 3 C s 230 1.293598 23 C s 88 -1.252242 9 C s 164 -1.252242 17 C s 64 0.929891 7 C px 187 -0.929891 19 C px 85 0.870802 8 N d 2 208 0.870802 20 N d 2 46 -0.848924 5 C py 216 0.848924 21 C py Vector 245 Occ=0.000000D+00 E= 3.492711D+00 Symmetry=a MO Center= 3.2D-10, -1.8D-09, 2.2D-04, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 1.961291 9 C s 164 1.961291 17 C s 107 -1.906153 11 C s 145 -1.906153 15 C s 22 -1.783682 3 C s 230 -1.783682 23 C s 8 1.734982 2 C s 131 1.734982 14 C s 60 -1.553270 7 C s 183 -1.553270 19 C s Vector 246 Occ=0.000000D+00 E= 3.517568D+00 Symmetry=b MO Center= -3.3D-10, 2.1D-09, -6.5D-05, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.906619 3 C s 230 -1.906619 23 C s 107 1.890377 11 C s 145 -1.890377 15 C s 8 -1.732220 2 C s 131 1.732220 14 C s 41 -1.714846 5 C s 211 1.714846 21 C s 60 1.563602 7 C s 183 -1.563602 19 C s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.00002484 moments of inertia (a.u.) ------------------ 6197.660136736570 0.000000000000 0.000000000000 0.000000000000 662.328996096331 0.000000000000 0.000000000000 0.000000000000 6859.971556793411 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -48.000000 -48.000000 96.000000 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 0.000593 0.000297 0.000297 0.000000 2 2 0 0 -54.698109 -225.550209 -225.550209 396.402310 2 1 1 0 -0.022979 0.776155 0.776155 -1.575289 2 1 0 1 0.000000 0.000000 0.000000 -0.000000 2 0 2 0 -46.875116 -1710.483770 -1710.483770 3374.092424 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 2 0 0 2 -63.489467 -31.747384 -31.747384 0.005301 NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 492 Alpha orbitals : 246 Beta orbitals : 246 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 246 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.00 Perdew 1991 LDA Correlation Functional 1.00 local PerdewBurkeErnz. Correlation Functional 1.00 non-local TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets No. of electrons : 96 Alpha electrons : 48 Beta electrons : 48 No. of roots : 5 Max subspacesize : 5000 Max iterations : 100 Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 Memory Information ------------------ Available GA space size is 26153884 doubles Available MA space size is 26196900 doubles Length of a trial vector is 9504 Algorithm : Incore multiple tensor contraction Max subspace size reduced from 5000 to 553 Estimated peak GA usage is 23780592 doubles Estimated peak MA usage is 18000 doubles 5 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 48 49 b -0.181 -0.111 1.916 2 1 47 49 b -0.210 -0.111 2.697 3 1 46 49 b -0.234 -0.111 3.351 4 1 45 49 a -0.234 -0.111 3.354 5 1 48 50 b -0.181 -0.042 3.778 -------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 5 0 0.25E+00 0.10+100 120.8 2 10 0 0.87E-01 0.15E-01 121.6 3 20 0 0.59E-01 0.27E-02 194.1 4 30 0 0.15E-01 0.11E-02 192.7 5 40 1 0.78E-02 0.82E-04 202.3 6 48 1 0.25E-02 0.43E-04 176.5 7 56 2 0.84E-03 0.38E-05 176.6 8 62 4 0.31E-03 0.40E-06 146.6 9 64 4 0.14E-03 0.37E-07 85.6 10 66 5 0.84E-04 0.94E-08 85.5 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state a -572.085882053031 a.u. ---------------------------------------------------------------------------- Root 1 singlet b 0.078912860 a.u. 2.1473 eV ---------------------------------------------------------------------------- Transition Moments X -0.00019 Y 0.00590 Z 0.00000 Transition Moments XX 0.00001 XY 0.00004 XZ 0.44680 Transition Moments YY 0.00006 YZ 0.00723 ZZ 0.00000 Dipole Oscillator Strength 0.0000018332 Electric Quadrupole 0.0000000005 Magnetic Dipole 0.0000003842 Total Oscillator Strength 0.0000022179 Occ. 48 a --- Virt. 49 b -0.99949 X Occ. 48 a --- Virt. 49 b 0.05679 Y Occ. 48 a --- Virt. 53 b -0.06414 X ---------------------------------------------------------------------------- Root 2 singlet b 0.128004803 a.u. 3.4832 eV ---------------------------------------------------------------------------- Transition Moments X 0.28389 Y -2.34815 Z 0.00001 Transition Moments XX 0.00003 XY 0.00003 XZ 0.00747 Transition Moments YY -0.00003 YZ -0.00594 ZZ 0.00000 Dipole Oscillator Strength 0.4774073472 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.4774073472 Occ. 40 a --- Virt. 49 b 0.06484 X Occ. 45 b --- Virt. 52 a 0.06256 X Occ. 46 a --- Virt. 49 b -0.49680 X Occ. 47 a --- Virt. 49 b 0.86105 X Occ. 47 a --- Virt. 49 b -0.10950 Y ---------------------------------------------------------------------------- Root 3 singlet a 0.130716610 a.u. 3.5570 eV ---------------------------------------------------------------------------- Transition Moments X -0.00000 Y 0.00000 Z 0.00160 Transition Moments XX -0.21701 XY -2.05063 XZ -0.00001 Transition Moments YY -0.97380 YZ 0.00001 ZZ 0.03097 Dipole Oscillator Strength 0.0000002232 Electric Quadrupole 0.0000000533 Magnetic Dipole 0.0000006322 Total Oscillator Strength 0.0000009087 Occ. 44 b --- Virt. 50 b 0.05715 X Occ. 45 b --- Virt. 49 b 0.97645 X Occ. 46 a --- Virt. 52 a -0.08759 X Occ. 47 a --- Virt. 51 a -0.18062 X ---------------------------------------------------------------------------- Root 4 singlet b 0.131757881 a.u. 3.5853 eV ---------------------------------------------------------------------------- Transition Moments X -0.26562 Y -1.79531 Z -0.00000 Transition Moments XX -0.00003 XY -0.00003 XZ 0.00602 Transition Moments YY 0.00006 YZ 0.00428 ZZ 0.00000 Dipole Oscillator Strength 0.2893134007 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.2893134008 Occ. 45 b --- Virt. 52 a -0.06207 X Occ. 46 a --- Virt. 49 b 0.83868 X Occ. 47 a --- Virt. 49 b 0.49928 X Occ. 47 a --- Virt. 49 b -0.07058 Y Occ. 47 a --- Virt. 50 b 0.19324 X ---------------------------------------------------------------------------- Root 5 singlet b 0.139060917 a.u. 3.7840 eV ---------------------------------------------------------------------------- Transition Moments X -0.00213 Y 0.00547 Z 0.00001 Transition Moments XX 0.00006 XY 0.00029 XZ 0.10847 Transition Moments YY -0.00013 YZ 0.05006 ZZ -0.00000 Dipole Oscillator Strength 0.0000031909 Electric Quadrupole 0.0000000002 Magnetic Dipole 0.0000000045 Total Oscillator Strength 0.0000031956 Occ. 48 a --- Virt. 50 b -0.99982 X Target root = 1 Target symmetry = none Ground state energy = -572.085882053031 Excitation energy = 0.078912860491 Excited state energy = -572.006969192539 stored tddft:energy -572.00696919253926 Task times cpu: 2041.4s wall: 2050.6s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 972 972 8.33e+06 2.14e+06 5.13e+06 294 0 4965 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 9.20e+09 1.64e+09 8.40e+09 4.84e+05 0.00e+00 3.97e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 163691136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 21 53 current total bytes 0 0 maximum total bytes 17636936 22525832 maximum total K-bytes 17637 22526 maximum total M-bytes 18 23 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 2041.5s wall: 2052.0s [0] ARMCI Warning: Freed 1 leaked allocations