argument 1 = nwpath3.nw ============================== echo of input deck ============================== title "nwpath3" echo start nwpath3 geometry geom1 units angstrom LOAD format xyz xyz3.xyz END BASIS * library aug-cc-pvQZ bqC library C aug-cc-pvQZ bqH library H aug-cc-pvQZ END set geometry geom1 SCF doublet END DFT odft tolerances tight grid xfine xc hfexch 0.8033 slater 0.1967 becke88 nonlocal 0.2107 lyp 0.6789 mp2 0.3211 dftmp2 semidirect direct mult 2 iterations 100 END BSSE mon first 1 3 4 5 mult 2 mon second 2 6 END task dft energy ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2014 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. Memory information ------------------ heap = 13107194 doubles = 100.0 Mbytes stack = 13107199 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- nwpath3 ------- Scaling coordinates for geometry "geom1" by 1.889725989 (inverse scale = 0.529177249) C3V symmetry detected ------ auto-z ------ autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 autoz: The atoms group into disjoint clusters cluster 1: 1 3 4 5 cluster 2: 2 6 AUTOZ failed to generate good internal coordinates. Cartesian coordinates will be used in optimizations. Geometry "geom1" -> "" ---------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 2.79481818 2 H 1.0000 0.00000000 0.00000000 -12.20518182 3 H 1.0000 0.76296805 0.76296805 2.79481818 4 H 1.0000 -1.04223374 0.27926569 2.79481818 5 H 1.0000 0.27926569 -1.04223374 2.79481818 6 H 1.0000 0.00000000 0.00000000 -12.94818182 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 11.0089878175 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C3v Group number 17 Group order 6 No. of unique centers 4 Symmetry unique atoms 1 2 3 6 XYZ format geometry ------------------- 6 geom1 C 0.00000000 0.00000000 2.79481818 H 0.00000000 0.00000000 -12.20518182 H 0.76296805 0.76296805 2.79481818 H -1.04223374 0.27926569 2.79481818 H 0.27926569 -1.04223374 2.79481818 H 0.00000000 0.00000000 -12.94818182 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 3 H | 1 C | 2.03901 | 1.07900 4 H | 1 C | 2.03901 | 1.07900 5 H | 1 C | 2.03901 | 1.07900 ------------------------------------------------------------------------------ number of included internuclear distances: 3 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 3 H | 1 C | 4 H | 120.00 3 H | 1 C | 5 H | 120.00 4 H | 1 C | 5 H | 120.00 ------------------------------------------------------------------------------ number of included internuclear angles: 3 ============================================================================== library name resolved from: environment Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqC aug-cc-pvQZ 20 105 6s5p4d3f2g bqH aug-cc-pvQZ 14 55 5s4p3d2f * aug-cc-pvQZ on all atoms Input BSSE Module - Counter Poise Approach -------------------------------------------- supermolecule geometry name = geom1 number of monomers = 2 total multiplicity = 2 to 2 total charge = 0 atoms for each monomer monomer first : 1 3 4 5 monomer second : 2 6 BSSE Energy Correction ---------------------- NWChem DFT Module ----------------- nwpath3 Basis "ao basis" -> "ao basis" (cartesian) ----- bqC --- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.39800000E+04 0.000091 1 S 5.08900000E+03 0.000704 1 S 1.15700000E+03 0.003693 1 S 3.26600000E+02 0.015360 1 S 1.06100000E+02 0.052929 1 S 3.81100000E+01 0.147043 1 S 1.47500000E+01 0.305631 1 S 6.03500000E+00 0.399345 1 S 2.53000000E+00 0.217051 2 S 3.39800000E+04 -0.000019 2 S 5.08900000E+03 -0.000151 2 S 1.15700000E+03 -0.000785 2 S 3.26600000E+02 -0.003324 2 S 1.06100000E+02 -0.011512 2 S 3.81100000E+01 -0.034160 2 S 1.47500000E+01 -0.077173 2 S 6.03500000E+00 -0.141493 2 S 2.53000000E+00 -0.118019 3 S 7.35500000E-01 1.000000 4 S 2.90500000E-01 1.000000 5 S 1.11100000E-01 1.000000 6 S 4.14500000E-02 1.000000 7 P 3.45100000E+01 0.005378 7 P 7.91500000E+00 0.036132 7 P 2.36800000E+00 0.142493 8 P 8.13200000E-01 1.000000 9 P 2.89000000E-01 1.000000 10 P 1.00700000E-01 1.000000 11 P 3.21800000E-02 1.000000 12 D 1.84800000E+00 1.000000 13 D 6.49000000E-01 1.000000 14 D 2.28000000E-01 1.000000 15 D 7.66000000E-02 1.000000 16 F 1.41900000E+00 1.000000 17 F 4.85000000E-01 1.000000 18 F 1.87000000E-01 1.000000 19 G 1.01100000E+00 1.000000 20 G 4.24000000E-01 1.000000 bqH --- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.26400000E+01 0.002006 1 S 1.24100000E+01 0.015343 1 S 2.82400000E+00 0.075579 2 S 7.97700000E-01 1.000000 3 S 2.58100000E-01 1.000000 4 S 8.98900000E-02 1.000000 5 S 2.36300000E-02 1.000000 6 P 2.29200000E+00 1.000000 7 P 8.38000000E-01 1.000000 8 P 2.92000000E-01 1.000000 9 P 8.48000000E-02 1.000000 10 D 2.06200000E+00 1.000000 11 D 6.62000000E-01 1.000000 12 D 1.90000000E-01 1.000000 13 F 1.39700000E+00 1.000000 14 F 3.60000000E-01 1.000000 C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.39800000E+04 0.000091 1 S 5.08900000E+03 0.000704 1 S 1.15700000E+03 0.003693 1 S 3.26600000E+02 0.015360 1 S 1.06100000E+02 0.052929 1 S 3.81100000E+01 0.147043 1 S 1.47500000E+01 0.305631 1 S 6.03500000E+00 0.399345 1 S 2.53000000E+00 0.217051 2 S 3.39800000E+04 -0.000019 2 S 5.08900000E+03 -0.000151 2 S 1.15700000E+03 -0.000785 2 S 3.26600000E+02 -0.003324 2 S 1.06100000E+02 -0.011512 2 S 3.81100000E+01 -0.034160 2 S 1.47500000E+01 -0.077173 2 S 6.03500000E+00 -0.141493 2 S 2.53000000E+00 -0.118019 3 S 7.35500000E-01 1.000000 4 S 2.90500000E-01 1.000000 5 S 1.11100000E-01 1.000000 6 S 4.14500000E-02 1.000000 7 P 3.45100000E+01 0.005378 7 P 7.91500000E+00 0.036132 7 P 2.36800000E+00 0.142493 8 P 8.13200000E-01 1.000000 9 P 2.89000000E-01 1.000000 10 P 1.00700000E-01 1.000000 11 P 3.21800000E-02 1.000000 12 D 1.84800000E+00 1.000000 13 D 6.49000000E-01 1.000000 14 D 2.28000000E-01 1.000000 15 D 7.66000000E-02 1.000000 16 F 1.41900000E+00 1.000000 17 F 4.85000000E-01 1.000000 18 F 1.87000000E-01 1.000000 19 G 1.01100000E+00 1.000000 20 G 4.24000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.26400000E+01 0.002006 1 S 1.24100000E+01 0.015343 1 S 2.82400000E+00 0.075579 2 S 7.97700000E-01 1.000000 3 S 2.58100000E-01 1.000000 4 S 8.98900000E-02 1.000000 5 S 2.36300000E-02 1.000000 6 P 2.29200000E+00 1.000000 7 P 8.38000000E-01 1.000000 8 P 2.92000000E-01 1.000000 9 P 8.48000000E-02 1.000000 10 D 2.06200000E+00 1.000000 11 D 6.62000000E-01 1.000000 12 D 1.90000000E-01 1.000000 13 F 1.39700000E+00 1.000000 14 F 3.60000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqC aug-cc-pvQZ 20 105 6s5p4d3f2g bqH aug-cc-pvQZ 14 55 5s4p3d2f C aug-cc-pvQZ 20 105 6s5p4d3f2g H aug-cc-pvQZ 14 55 5s4p3d2f Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- bqC aug-cc-pvQZ 20 105 6s5p4d3f2g bqH aug-cc-pvQZ 14 55 5s4p3d2f C aug-cc-pvQZ 20 105 6s5p4d3f2g H aug-cc-pvQZ 14 55 5s4p3d2f Symmetry analysis of basis -------------------------- a1 115 a2 27 e 238 Caching 1-el integrals Rotation of axis General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 6 No. of electrons : 11 Alpha electrons : 6 Beta electrons : 5 Charge : 0 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 100 This is a Direct SCF calculation. AO basis - number of functions: 380 number of shells: 90 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- Hartree-Fock (Exact) Exchange 0.803 Slater Exchange Functional 0.197 local Becke 1988 Exchange Functional 0.211 non-local Lee-Yang-Parr Correlation Functional 0.679 Grid Information ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- C 0.70 100 36.0 1454 H 0.35 100 35.0 1202 Grid pruning is: on Number of quadrature shells: 400 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 100 iters 100 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 8 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.51060E-06 Largest S eigenvalue : 8.57755E-06 !! The overlap matrix has 8 vectors deemed linearly dependent with eigenvalues: 1.51D-06 5.15D-06 6.26D-06 6.38D-06 6.81D-06 7.09D-06 7.26D-06 8.58D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -40.17186867 Non-variational initial energy ------------------------------ Total energy = -40.340297 1-e energy = -73.925657 2-e energy = 22.576372 HOMO = -0.175946 LUMO = 0.018941 Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- !! scf_movecs_sym_adapt: 182 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated Numbering of irreducible representations: 1 a1 2 a2 3 e Orbital symmetries: 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 a1 9 a1 10 e 11 e 12 a1 13 a1 14 e 15 e 16 a1 Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ !! scf_movecs_sym_adapt: 182 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated Numbering of irreducible representations: 1 a1 2 a2 3 e Orbital symmetries: 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 a1 9 a1 10 e 11 e 12 a1 13 a1 14 e 15 e 16 a1 Time after variat. SCF: 18.3 Time prior to 1st pass: 18.9 Grid_pts file = ./nwpath3.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 54 Max. recs in file = 1930932 Grid integrated density: 11.014468633316 Requested integration accuracy: 0.10E-07 !! scf_movecs_sym_adapt: 175 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated Warning: spatial symmetry breaking in UKS: alpha = 3.50D-04 Warning: spatial symmetry breaking in UKS: beta = 4.22D-04 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.43 12432354 Stack Space remaining (MW): 13.10 13104068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -40.9158035968 -5.19D+01 4.01D-04 2.09D-02 41.0 3.13D-04 2.67D-02 Warning: spatial symmetry breaking in UKS: alpha = 3.40D-04 Warning: spatial symmetry breaking in UKS: beta = 4.72D-04 d= 0,ls=0.0,diis 2 -40.9204115082 -4.61D-03 6.02D-05 2.40D-03 64.6 5.88D-05 2.41D-03 Warning: spatial symmetry breaking in UKS: alpha = 3.37D-04 Warning: spatial symmetry breaking in UKS: beta = 4.80D-04 d= 0,ls=0.0,diis 3 -40.9213712942 -9.60D-04 2.08D-05 2.38D-03 84.4 1.08D-05 9.00D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 4 -40.9215034663 -1.32D-04 1.73D-05 2.11D-03 104.0 1.97D-05 8.96D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 5 -40.9215768197 -7.34D-05 1.74D-06 2.10D-03 124.7 1.46D-06 8.06D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 6 -40.9215772599 -4.40D-07 2.55D-06 2.10D-03 143.6 1.89D-06 8.05D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 7 -40.9215771491 1.11D-07 2.81D-06 2.10D-03 165.1 1.39D-06 8.05D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 8 -40.9215767529 3.96D-07 4.11D-06 2.10D-03 186.9 1.25D-06 8.02D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 9 -40.9215772761 -5.23D-07 2.22D-06 2.10D-03 203.9 8.17D-07 8.05D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 10 -40.9215771246 1.51D-07 4.14D-07 2.10D-03 220.7 3.13D-07 8.04D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 11 -40.9215772150 -9.04D-08 1.85D-06 2.10D-03 245.7 1.22D-06 8.04D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 12 -40.9215772023 1.27D-08 1.99D-06 2.11D-03 265.5 1.36D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 13 -40.9215773911 -1.89D-07 3.28D-06 2.10D-03 286.2 2.87D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 14 -40.9215756414 1.75D-06 1.85D-06 2.13D-03 304.5 1.42D-06 8.17D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 4.99D-04 d= 0,ls=0.0,diis 15 -40.9215762225 -5.81D-07 5.96D-06 2.12D-03 323.4 3.98D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 16 -40.9215764404 -2.18D-07 7.37D-06 2.12D-03 339.2 5.21D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 17 -40.9215751311 1.31D-06 4.61D-06 2.11D-03 358.6 3.66D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 18 -40.9215755240 -3.93D-07 4.75D-06 2.11D-03 378.7 1.95D-06 8.08D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 19 -40.9215771202 -1.60D-06 5.25D-06 2.11D-03 397.3 1.45D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 20 -40.9215764815 6.39D-07 2.82D-06 2.12D-03 415.2 7.23D-07 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 21 -40.9215759977 4.84D-07 1.77D-06 2.12D-03 434.8 5.08D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 22 -40.9215762904 -2.93D-07 1.34D-06 2.12D-03 454.3 7.91D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.27D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 23 -40.9215766437 -3.53D-07 4.03D-06 2.11D-03 473.2 1.82D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 4.99D-04 d= 0,ls=0.0,diis 24 -40.9215762756 3.68D-07 6.00D-06 2.11D-03 490.7 3.92D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 25 -40.9215735356 2.74D-06 9.22D-06 2.11D-03 511.4 4.72D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 4.98D-04 d= 0,ls=0.0,diis 26 -40.9215756251 -2.09D-06 6.91D-06 2.11D-03 527.8 4.13D-06 8.15D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 4.97D-04 d= 0,ls=0.0,diis 27 -40.9215765783 -9.53D-07 6.63D-06 2.11D-03 548.0 1.96D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 4.97D-04 d= 0,ls=0.0,diis 28 -40.9215756375 9.41D-07 8.96D-06 2.10D-03 567.5 2.08D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 4.96D-04 d= 0,ls=0.0,diis 29 -40.9215750701 5.67D-07 5.59D-06 2.10D-03 585.3 2.44D-06 8.15D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 4.95D-04 d= 0,ls=0.0,diis 30 -40.9215752170 -1.47D-07 3.30D-06 2.11D-03 604.7 2.02D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 4.96D-04 d= 0,ls=0.0,diis 31 -40.9215745521 6.65D-07 1.93D-06 2.10D-03 623.8 1.57D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 4.98D-04 d= 0,ls=0.0,diis 32 -40.9215759111 -1.36D-06 4.61D-06 2.10D-03 645.4 2.35D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 4.99D-04 d= 0,ls=0.0,diis 33 -40.9215765042 -5.93D-07 2.86D-06 2.11D-03 666.1 2.42D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 4.97D-04 d= 0,ls=0.0,diis 34 -40.9215747185 1.79D-06 3.36D-06 2.10D-03 685.0 3.55D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 35 -40.9215712295 3.49D-06 9.43D-06 2.11D-03 704.2 4.71D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 36 -40.9215764089 -5.18D-06 1.06D-06 2.12D-03 724.6 5.65D-07 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 37 -40.9215760953 3.14D-07 2.60D-06 2.12D-03 742.2 1.77D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 38 -40.9215769528 -8.57D-07 5.38D-06 2.12D-03 763.5 1.65D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 39 -40.9215768801 7.27D-08 3.67D-06 2.12D-03 785.4 7.67D-07 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 40 -40.9215765571 3.23D-07 3.81D-06 2.12D-03 803.9 2.18D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.00D-04 d= 0,ls=0.0,diis 41 -40.9215761250 4.32D-07 5.42D-06 2.13D-03 824.7 1.92D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 42 -40.9215765610 -4.36D-07 4.50D-06 2.13D-03 845.7 4.20D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 43 -40.9215734082 3.15D-06 3.40D-06 2.12D-03 863.4 2.14D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 44 -40.9215752130 -1.80D-06 3.64D-06 2.12D-03 881.4 1.74D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 45 -40.9215764626 -1.25D-06 2.65D-06 2.12D-03 902.8 2.11D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 46 -40.9215752625 1.20D-06 2.22D-06 2.12D-03 923.8 1.04D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 47 -40.9215753984 -1.36D-07 8.39D-07 2.11D-03 943.9 6.42D-07 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 48 -40.9215758378 -4.39D-07 1.17D-06 2.11D-03 965.1 9.35D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 49 -40.9215752973 5.40D-07 2.96D-06 2.11D-03 986.5 1.99D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 50 -40.9215762798 -9.83D-07 5.94D-06 2.11D-03 1009.4 1.46D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 51 -40.9215761751 1.05D-07 3.95D-06 2.11D-03 1033.8 1.26D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 52 -40.9215765524 -3.77D-07 1.03D-06 2.11D-03 1056.3 3.55D-07 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 53 -40.9215764125 1.40D-07 3.32D-06 2.11D-03 1075.7 1.35D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 54 -40.9215757826 6.30D-07 4.50D-06 2.11D-03 1095.1 3.29D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 55 -40.9215730967 2.69D-06 5.77D-06 2.12D-03 1115.0 3.59D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 56 -40.9215746125 -1.52D-06 3.02D-06 2.12D-03 1132.8 2.19D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 57 -40.9215747266 -1.14D-07 2.08D-06 2.12D-03 1153.4 1.21D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.28D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 58 -40.9215747210 5.60D-09 2.29D-06 2.12D-03 1172.8 1.66D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 59 -40.9215751015 -3.81D-07 4.73D-06 2.12D-03 1195.5 3.91D-06 8.15D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 60 -40.9215772468 -2.15D-06 3.90D-06 2.12D-03 1218.4 2.62D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 61 -40.9215761898 1.06D-06 3.30D-06 2.11D-03 1238.0 1.44D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 62 -40.9215759114 2.78D-07 3.06D-06 2.12D-03 1257.2 1.20D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 63 -40.9215762252 -3.14D-07 2.89D-06 2.11D-03 1279.6 1.51D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 64 -40.9215751650 1.06D-06 4.86D-06 2.11D-03 1301.8 2.11D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 65 -40.9215765304 -1.37D-06 8.49D-07 2.11D-03 1319.9 5.97D-07 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 66 -40.9215763968 1.34D-07 1.43D-06 2.11D-03 1340.4 1.36D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 67 -40.9215754018 9.95D-07 6.18D-06 2.11D-03 1360.5 3.82D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 68 -40.9215757329 -3.31D-07 3.70D-06 2.12D-03 1380.4 3.54D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 69 -40.9215762515 -5.19D-07 2.89D-06 2.11D-03 1403.3 1.68D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 70 -40.9215763673 -1.16D-07 2.96D-06 2.12D-03 1424.0 2.63D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 71 -40.9215767123 -3.45D-07 2.86D-06 2.12D-03 1444.1 2.63D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 72 -40.9215762772 4.35D-07 2.25D-06 2.11D-03 1466.6 1.24D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 73 -40.9215760310 2.46D-07 5.10D-06 2.12D-03 1491.2 1.66D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 74 -40.9215753360 6.95D-07 6.72D-06 2.12D-03 1512.8 2.04D-06 8.09D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.01D-04 d= 0,ls=0.0,diis 75 -40.9215762069 -8.71D-07 3.24D-06 2.11D-03 1530.9 1.53D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 76 -40.9215771485 -9.42D-07 1.29D-06 2.12D-03 1548.0 9.95D-07 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 77 -40.9215766503 4.98D-07 5.59D-07 2.11D-03 1569.6 4.48D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 78 -40.9215763366 3.14D-07 2.95D-06 2.11D-03 1588.4 1.76D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 79 -40.9215755230 8.14D-07 3.93D-06 2.11D-03 1610.0 3.40D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 80 -40.9215754882 3.48D-08 4.81D-06 2.11D-03 1627.7 1.84D-06 8.10D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 81 -40.9215761025 -6.14D-07 1.74D-06 2.11D-03 1646.3 1.63D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 82 -40.9215763475 -2.45D-07 3.51D-06 2.11D-03 1672.1 2.14D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.29D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 83 -40.9215760768 2.71D-07 3.91D-06 2.11D-03 1691.6 2.34D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 84 -40.9215753302 7.47D-07 4.70D-06 2.11D-03 1711.5 2.77D-06 8.14D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 85 -40.9215760713 -7.41D-07 1.99D-06 2.12D-03 1732.6 1.17D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 86 -40.9215762486 -1.77D-07 1.75D-07 2.12D-03 1755.9 9.58D-08 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 87 -40.9215762889 -4.02D-08 6.34D-07 2.12D-03 1774.0 3.85D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 88 -40.9215764459 -1.57D-07 9.72D-07 2.12D-03 1795.3 5.12D-07 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 89 -40.9215762417 2.04D-07 1.45D-06 2.12D-03 1813.8 7.70D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 90 -40.9215763863 -1.45D-07 4.18D-06 2.12D-03 1838.2 3.03D-06 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 91 -40.9215763271 5.92D-08 4.56D-06 2.11D-03 1857.7 4.50D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 92 -40.9215762509 7.62D-08 3.60D-06 2.11D-03 1878.2 2.87D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 93 -40.9215759514 2.99D-07 1.81D-06 2.11D-03 1899.2 1.09D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.03D-04 d= 0,ls=0.0,diis 94 -40.9215766485 -6.97D-07 1.37D-06 2.11D-03 1924.5 1.19D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 95 -40.9215766930 -4.46D-08 1.82D-06 2.11D-03 1943.2 1.33D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.30D-04 Warning: spatial symmetry breaking in UKS: beta = 5.02D-04 d= 0,ls=0.0,diis 96 -40.9215764372 2.56D-07 3.08D-06 2.11D-03 1964.5 1.66D-06 8.13D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 97 -40.9215773210 -8.84D-07 2.60D-06 2.12D-03 1984.9 2.05D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 98 -40.9215764354 8.86D-07 1.88D-06 2.11D-03 2004.0 9.31D-07 8.11D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 99 -40.9215759842 4.51D-07 1.96D-06 2.11D-03 2024.9 1.00D-06 8.12D-04 Warning: spatial symmetry breaking in UKS: alpha = 3.31D-04 Warning: spatial symmetry breaking in UKS: beta = 5.04D-04 d= 0,ls=0.0,diis 100 -40.9215765235 -5.39D-07 1.99D-06 2.11D-03 2046.5 9.77D-07 8.11D-04 Calculation failed to converge ------------------------------ Total DFT energy = -40.921576523515 One electron energy = -75.382605402125 Coulomb energy = 30.545718518878 Exchange-Corr. energy = -7.093677457721 Nuclear repulsion energy = 11.008987817452 Numeric. integr. density = 11.000000000046 Total iterative time = 2027.6s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 4.0 3.0 a2 0.0 0.0 e 2.0 2.0 DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.099118D+01 Symmetry=a1 MO Center= -4.2D-16, -2.0D-16, 2.8D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.013136 1 C s Vector 2 Occ=1.000000D+00 E=-8.932943D-01 Symmetry=a1 MO Center= -6.9D-18, -2.8D-17, 2.8D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.369371 1 C s 2 0.278780 1 C s 3 0.201171 1 C s 163 0.192811 3 H s 218 0.192811 4 H s 273 0.192811 5 H s Vector 3 Occ=1.000000D+00 E=-5.651227D-01 Symmetry=a1 MO Center= 1.9D-26, 3.9D-26, -1.3D+01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.258795 2 H s 328 0.259186 6 H s 107 0.181161 2 H s 327 0.181489 6 H s Vector 4 Occ=1.000000D+00 E=-5.529688D-01 Symmetry=e MO Center= 1.8D-01, 1.8D-01, 2.8D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.170761 3 H s 10 0.166093 1 C px 11 0.166093 1 C py 13 0.163415 1 C px 14 0.163415 1 C py 162 0.153297 3 H s Vector 5 Occ=1.000000D+00 E=-5.529687D-01 Symmetry=e MO Center= -1.8D-01, -1.8D-01, 2.8D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.165920 1 C px 11 -0.165920 1 C py 13 0.164196 1 C px 14 -0.164196 1 C py Vector 6 Occ=1.000000D+00 E=-3.535299D-01 Symmetry=a1 MO Center= 6.1D-17, -1.5D-16, 2.8D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.338314 1 C pz 12 0.319069 1 C pz 18 0.167746 1 C pz 9 0.157903 1 C pz Vector 7 Occ=0.000000D+00 E= 1.809279D-02 Symmetry=a1 MO Center= -7.2D-13, 1.6D-12, 2.8D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.871067 1 C s 45 -1.685398 1 C dzz 40 -1.535794 1 C dxx 43 -1.535794 1 C dyy 165 -1.396256 3 H s 220 -1.396256 4 H s 275 -1.396256 5 H s 5 1.120126 1 C s 4 -0.889227 1 C s 39 -0.819413 1 C dzz Vector 8 Occ=0.000000D+00 E= 3.525362D-02 Symmetry=a1 MO Center= -1.6D-18, -1.6D-18, -1.3D+01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.125927 2 H s 329 1.127747 6 H s 330 -0.836539 6 H s 110 -0.800633 2 H s 360 -0.319969 6 H dzz 140 -0.317914 2 H dzz 355 -0.210122 6 H dxx 358 -0.210122 6 H dyy 135 -0.208442 2 H dxx 138 -0.208442 2 H dyy Vector 9 Occ=0.000000D+00 E= 3.927104D-02 Symmetry=e MO Center= 9.5D-01, 9.5D-01, 2.8D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.849078 3 H s 220 -2.924539 4 H s 275 -2.924539 5 H s 19 -1.414533 1 C px 20 -1.414533 1 C py 231 0.410516 4 H py 285 0.410516 5 H px 66 -0.354012 1 C fxxx 67 -0.354012 1 C fxxy 69 -0.354012 1 C fxyy Vector 10 Occ=0.000000D+00 E= 3.927763D-02 Symmetry=e MO Center= -9.5D-01, -9.5D-01, 2.8D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 5.061942 4 H s 275 -5.061942 5 H s 19 1.412425 1 C px 20 -1.412425 1 C py 66 0.357696 1 C fxxx 67 -0.357696 1 C fxxy 69 0.357696 1 C fxyy 72 -0.357696 1 C fyyy 71 0.310469 1 C fxzz 74 -0.310469 1 C fyzz Vector 11 Occ=0.000000D+00 E= 4.079632D-02 Symmetry=a1 MO Center= -8.4D-15, -3.4D-17, -1.3D+01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 5.244158 2 H s 330 -5.238906 6 H s 108 0.460457 2 H s 328 -0.460509 6 H s 140 0.282149 2 H dzz 360 -0.280098 6 H dzz 107 0.264679 2 H s 327 -0.264565 6 H s 109 -0.251457 2 H s 329 0.244815 6 H s Vector 12 Occ=0.000000D+00 E= 6.663278D-02 Symmetry=a1 MO Center= 3.5D-17, 1.7D-16, 2.8D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.688112 1 C pz 68 1.050460 1 C fxxz 73 1.050460 1 C fyyz 18 -0.962812 1 C pz 75 0.744387 1 C fzzz 15 0.532125 1 C pz 177 -0.444384 3 H pz 232 -0.444384 4 H pz 287 -0.444384 5 H pz 247 -0.304216 4 H dxz Vector 13 Occ=0.000000D+00 E= 9.719470D-02 Symmetry=a1 MO Center= 2.3D-14, 1.1D-14, 2.8D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.700440 1 C s 45 -4.818738 1 C dzz 40 -4.403426 1 C dxx 43 -4.403426 1 C dyy 4 -2.766223 1 C s 5 2.739358 1 C s 39 -2.356119 1 C dzz 165 -2.350908 3 H s 220 -2.350908 4 H s 275 -2.350908 5 H s Vector 14 Occ=0.000000D+00 E= 1.014315D-01 Symmetry=e MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.771657 3 H s 19 -3.892615 1 C px 20 -3.892615 1 C py 220 -3.885829 4 H s 275 -3.885829 5 H s 16 1.092324 1 C px 17 1.092324 1 C py 164 0.925402 3 H s 41 0.899193 1 C dxy 231 0.745815 4 H py Vector 15 Occ=0.000000D+00 E= 1.014364D-01 Symmetry=e MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 6.727746 4 H s 275 -6.727746 5 H s 19 3.890939 1 C px 20 -3.890939 1 C py 16 -1.104185 1 C px 17 1.104185 1 C py 219 0.798838 4 H s 274 -0.798838 5 H s 66 0.696963 1 C fxxx 67 -0.696963 1 C fxxy Vector 16 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e MO Center= 5.5D-09, 7.8D-09, -1.3D+01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.459544 2 H px 340 0.460374 6 H px 121 0.385813 2 H py 341 0.386509 6 H py 114 -0.361513 2 H px 334 -0.361451 6 H px 117 0.356398 2 H px 337 0.356642 6 H px 115 -0.303510 2 H py 335 -0.303458 6 H py Vector 17 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e MO Center= -5.5D-09, -7.8D-09, -1.3D+01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.459544 2 H py 341 0.460374 6 H py 120 -0.385813 2 H px 340 -0.386509 6 H px 115 -0.361513 2 H py 335 -0.361451 6 H py 118 0.356398 2 H py 338 0.356642 6 H py 114 0.303510 2 H px 334 0.303458 6 H px Vector 18 Occ=0.000000D+00 E= 1.429527D-01 Symmetry=a1 MO Center= -3.4D-15, -2.6D-15, -1.3D+01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.743717 2 H s 330 -4.743550 6 H s 108 1.359038 2 H s 328 -1.358926 6 H s 122 -1.259041 2 H pz 342 -1.259785 6 H pz 140 0.915460 2 H dzz 360 -0.915649 6 H dzz 135 0.763251 2 H dxx 138 0.763251 2 H dyy Vector 19 Occ=0.000000D+00 E= 1.616456D-01 Symmetry=a1 MO Center= 1.8D-13, 3.0D-13, 2.8D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -5.003967 1 C s 5 4.794509 1 C s 164 4.028318 3 H s 219 4.028318 4 H s 274 4.028318 5 H s 4 -2.689606 1 C s 163 -1.800545 3 H s 218 -1.800545 4 H s 273 -1.800545 5 H s 248 -1.185246 4 H dyy Vector 20 Occ=0.000000D+00 E= 1.666879D-01 Symmetry=e MO Center= 8.0D-01, 8.0D-01, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.948346 3 H s 220 -1.974173 4 H s 275 -1.974173 5 H s 175 -1.627323 3 H px 176 -1.627323 3 H py 231 1.341250 4 H py 285 1.341250 5 H px 19 -1.063419 1 C px 20 -1.063419 1 C py 163 1.002398 3 H s Vector 21 Occ=0.000000D+00 E= 1.667479D-01 Symmetry=e MO Center= -8.0D-01, -8.0D-01, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 3.411773 4 H s 275 -3.411773 5 H s 230 2.052086 4 H px 286 -2.052086 5 H py 19 1.057824 1 C px 20 -1.057824 1 C py 245 1.000109 4 H dxx 303 -1.000109 5 H dyy 218 0.861656 4 H s 273 -0.861656 5 H s Vector 22 Occ=0.000000D+00 E= 1.906902D-01 Symmetry=e MO Center= 2.3D-01, 2.3D-01, 2.8D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.186488 1 C fxyz 36 2.130111 1 C dxz 38 2.134821 1 C dyz 177 -1.492024 3 H pz 232 0.744585 4 H pz 287 0.747439 5 H pz 93 -0.721415 1 C gxxxz 95 -0.723010 1 C gxxyz 98 -0.721415 1 C gxyyz 102 -0.723010 1 C gyyyz Vector 23 Occ=0.000000D+00 E= 1.906902D-01 Symmetry=e MO Center= -2.3D-01, -2.3D-01, 2.8D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.134821 1 C dxz 38 -2.130111 1 C dyz 232 1.292954 4 H pz 287 -1.291307 5 H pz 68 -1.093244 1 C fxxz 73 1.093244 1 C fyyz 247 0.735095 4 H dxz 304 -0.733838 5 H dyz 93 -0.723010 1 C gxxxz 95 0.721415 1 C gxxyz Vector 24 Occ=0.000000D+00 E= 1.977329D-01 Symmetry=a1 MO Center= 2.3D-15, -3.0D-15, -1.3D+01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.908376 2 H s 329 2.908442 6 H s 122 2.339202 2 H pz 342 -2.339536 6 H pz 140 -1.410508 2 H dzz 360 -1.410900 6 H dzz 110 -0.728120 2 H s 330 -0.728093 6 H s 119 0.442264 2 H pz 339 -0.441984 6 H pz Vector 25 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e MO Center= 4.1D-09, 8.1D-09, -1.3D+01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.414144 2 H px 340 -3.414005 6 H px 121 2.469637 2 H py 341 -2.469537 6 H py 137 -1.411154 2 H dxz 357 -1.411089 6 H dxz 139 -1.020765 2 H dyz 359 -1.020718 6 H dyz 117 0.875360 2 H px 337 -0.875319 6 H px Vector 26 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e MO Center= -4.1D-09, -8.1D-09, -1.3D+01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 3.414144 2 H py 341 -3.414005 6 H py 120 -2.469637 2 H px 340 2.469537 6 H px 139 -1.411154 2 H dyz 359 -1.411089 6 H dyz 137 1.020765 2 H dxz 357 1.020718 6 H dxz 118 0.875360 2 H py 338 -0.875319 6 H py Vector 27 Occ=0.000000D+00 E= 2.359908D-01 Symmetry=a1 MO Center= 2.2D-15, -2.6D-15, -1.3D+01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.025833 2 H s 329 3.026529 6 H s 122 -2.636317 2 H pz 342 2.635814 6 H pz 108 -1.418676 2 H s 328 -1.420286 6 H s 135 -1.066306 2 H dxx 138 -1.066306 2 H dyy 355 -1.066682 6 H dxx 358 -1.066682 6 H dyy Vector 28 Occ=0.000000D+00 E= 2.423489D-01 Symmetry=a1 MO Center= -1.0D-14, -8.0D-15, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 4.843124 1 C pz 15 3.165157 1 C pz 177 -2.803964 3 H pz 232 -2.803964 4 H pz 287 -2.803964 5 H pz 21 1.777054 1 C pz 68 1.344212 1 C fxxz 73 1.344212 1 C fyyz 247 -1.117357 4 H dxz 304 -1.117357 5 H dyz Vector 29 Occ=0.000000D+00 E= 2.526653D-01 Symmetry=e MO Center= -5.3D-01, -5.3D-01, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.403087 3 H s 19 -3.844739 1 C px 20 -3.844739 1 C py 220 -2.701543 4 H s 275 -2.701543 5 H s 231 2.654051 4 H py 285 2.654051 5 H px 230 2.387259 4 H px 286 2.387259 5 H py 175 2.289606 3 H px Vector 30 Occ=0.000000D+00 E= 2.526830D-01 Symmetry=e MO Center= 5.3D-01, 5.3D-01, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 4.676372 4 H s 275 -4.676372 5 H s 19 3.842399 1 C px 20 -3.842399 1 C py 175 -2.567383 3 H px 176 2.567383 3 H py 231 2.481501 4 H py 285 -2.481501 5 H px 230 -2.246866 4 H px 286 2.246866 5 H py Vector 31 Occ=0.000000D+00 E= 2.582668D-01 Symmetry=a2 MO Center= 2.0D-12, -2.3D-12, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 3.266861 4 H py 285 -3.266861 5 H px 175 2.391508 3 H px 176 -2.391508 3 H py 67 -2.312113 1 C fxxy 69 2.312113 1 C fxyy 246 1.213931 4 H dxy 301 -1.213931 5 H dxy 230 0.875353 4 H px 286 -0.875353 5 H py Vector 32 Occ=0.000000D+00 E= 2.592658D-01 Symmetry=a1 MO Center= -1.9D-12, -2.0D-12, 2.8D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 27.549134 1 C s 45 -8.418423 1 C dzz 4 -5.907885 1 C s 40 -5.065781 1 C dxx 43 -5.065781 1 C dyy 5 4.170739 1 C s 163 -3.931451 3 H s 218 -3.931451 4 H s 273 -3.931451 5 H s 39 -3.770624 1 C dzz Vector 33 Occ=0.000000D+00 E= 2.733359D-01 Symmetry=a1 MO Center= -2.5D-14, 1.7D-12, 2.8D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.687238 1 C s 40 -8.117958 1 C dxx 43 -8.117958 1 C dyy 5 6.793202 1 C s 45 -5.573534 1 C dzz 4 -3.422900 1 C s 39 -3.396319 1 C dzz 163 -3.213905 3 H s 218 -3.213905 4 H s 273 -3.213905 5 H s Vector 34 Occ=0.000000D+00 E= 2.841345D-01 Symmetry=e MO Center= 2.4D-02, 2.3D-02, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 6.813841 3 H pz 44 -5.973615 1 C dyz 42 -5.850671 1 C dxz 287 -3.468276 5 H pz 232 -3.345565 4 H pz 38 -1.783644 1 C dyz 36 -1.746934 1 C dxz 192 -1.424166 3 H dxz 194 -1.418741 3 H dyz 70 -1.398444 1 C fxyz Vector 35 Occ=0.000000D+00 E= 2.841345D-01 Symmetry=e MO Center= -2.4D-02, -2.3D-02, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 5.973615 1 C dxz 232 5.936383 4 H pz 44 -5.850671 1 C dyz 287 -5.865536 5 H pz 36 1.783644 1 C dxz 38 -1.746934 1 C dyz 247 1.738576 4 H dxz 304 -1.720107 5 H dyz 229 0.744087 4 H pz 284 -0.735207 5 H pz Vector 36 Occ=0.000000D+00 E= 3.319927D-01 Symmetry=a1 MO Center= -1.4D-13, 1.4D-13, 2.8D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 16.400537 1 C pz 75 -5.094634 1 C fzzz 68 -4.710115 1 C fxxz 73 -4.710115 1 C fyyz 177 -2.825249 3 H pz 232 -2.825249 4 H pz 287 -2.825249 5 H pz 65 -2.057819 1 C fzzz 58 -1.891188 1 C fxxz 63 -1.891188 1 C fyyz Vector 37 Occ=0.000000D+00 E= 3.342707D-01 Symmetry=e MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.623117 1 C dxy 231 5.842218 4 H py 285 5.842218 5 H px 175 -4.565696 3 H px 176 -4.565696 3 H py 16 3.361864 1 C px 17 3.361864 1 C py 164 3.306557 3 H s 35 2.538560 1 C dxy 165 2.425753 3 H s Vector 38 Occ=0.000000D+00 E= 3.344309D-01 Symmetry=e MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 7.834681 1 C dxx 43 -7.834681 1 C dyy 230 6.086636 4 H px 286 -6.086636 5 H py 175 -4.220168 3 H px 176 4.220168 3 H py 16 -3.638269 1 C px 17 3.638269 1 C py 219 2.439998 4 H s 274 -2.439998 5 H s Vector 39 Occ=0.000000D+00 E= 3.698563D-01 Symmetry=e MO Center= -3.0D-01, -3.0D-01, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 24.872520 1 C dxy 231 13.590177 4 H py 285 13.590177 5 H px 16 -11.881512 1 C px 17 -11.881512 1 C py 164 -7.393142 3 H s 35 5.404926 1 C dxy 219 3.696571 4 H s 274 3.696571 5 H s 175 -3.017916 3 H px Vector 40 Occ=0.000000D+00 E= 3.700869D-01 Symmetry=e MO Center= 3.2D-01, 3.2D-01, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 12.772046 1 C dxx 43 -12.772046 1 C dyy 16 11.590374 1 C px 17 -11.590374 1 C py 175 -11.220556 3 H px 176 11.220556 3 H py 219 -7.282224 4 H s 274 7.282224 5 H s 231 6.729662 4 H py 285 -6.729662 5 H px Vector 41 Occ=0.000000D+00 E= 3.774112D-01 Symmetry=a1 MO Center= 8.9D-16, 2.6D-17, -1.3D+01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 3.524966 2 H s 330 -3.524718 6 H s 108 3.180108 2 H s 328 -3.179359 6 H s 140 2.330568 2 H dzz 360 -2.330337 6 H dzz 135 2.100435 2 H dxx 138 2.100435 2 H dyy 355 -2.099860 6 H dxx 358 -2.099860 6 H dyy Vector 42 Occ=0.000000D+00 E= 3.833797D-01 Symmetry=a1 MO Center= 8.7D-12, -2.4D-12, 2.8D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.521845 1 C s 6 -7.159205 1 C s 164 6.023116 3 H s 219 6.023116 4 H s 274 6.023116 5 H s 4 -4.058343 1 C s 163 -2.941587 3 H s 218 -2.941587 4 H s 273 -2.941587 5 H s 248 -2.345994 4 H dyy Vector 43 Occ=0.000000D+00 E= 3.997534D-01 Symmetry=e MO Center= -2.9D-01, -2.9D-01, 2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 9.245184 1 C dxx 43 -9.245184 1 C dyy 175 -6.571400 3 H px 176 6.571400 3 H py 16 6.374755 1 C px 17 -6.374755 1 C py 219 -6.306387 4 H s 274 6.306387 5 H s 231 4.394459 4 H py 285 -4.394459 5 H px Vector 44 Occ=0.000000D+00 E= 4.006765D-01 Symmetry=e MO Center= 2.6D-01, 2.6D-01, 2.8D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.974532 1 C dxy 231 8.130105 4 H py 285 8.130105 5 H px 16 -6.868290 1 C px 17 -6.868290 1 C py 164 -6.890559 3 H s 71 4.048135 1 C fxzz 74 4.048135 1 C fyzz 66 3.959623 1 C fxxx 67 3.959623 1 C fxxy Vector 45 Occ=0.000000D+00 E= 5.261299D-01 Symmetry=e MO Center= 2.5D-01, 2.4D-01, 2.8D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 6.628646 1 C fxyz 38 5.590878 1 C dyz 36 5.537317 1 C dxz 194 2.114227 3 H dyz 192 2.101935 3 H dxz 177 -2.037838 3 H pz 304 1.855500 5 H dyz 247 1.833743 4 H dxz 95 -1.676884 1 C gxxyz 102 -1.676884 1 C gyyyz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.097178D+01 Symmetry=a1 MO Center= 4.7D-16, -3.9D-16, 2.8D+00, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.013372 1 C s Vector 2 Occ=1.000000D+00 E=-8.216819D-01 Symmetry=a1 MO Center= -1.4D-17, 0.0D+00, 2.8D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.393513 1 C s 2 0.265497 1 C s 163 0.215437 3 H s 218 0.215437 4 H s 273 0.215437 5 H s 3 0.166625 1 C s Vector 3 Occ=1.000000D+00 E=-5.651228D-01 Symmetry=a1 MO Center= 3.7D-16, -9.9D-17, -1.3D+01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 108 0.259237 2 H s 328 0.258745 6 H s 107 0.181503 2 H s 327 0.181147 6 H s Vector 4 Occ=1.000000D+00 E=-5.421110D-01 Symmetry=e MO Center= 1.9D-01, 1.9D-01, 2.8D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.178843 3 H s 13 0.162673 1 C px 14 0.162673 1 C py 162 0.160860 3 H s 10 0.158131 1 C px 11 0.158131 1 C py Vector 5 Occ=1.000000D+00 E=-5.421110D-01 Symmetry=e MO Center= -1.9D-01, -1.9D-01, 2.8D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.162713 1 C px 14 -0.162713 1 C py 10 0.158001 1 C px 11 -0.158001 1 C py 218 -0.155936 4 H s 273 0.155936 5 H s Vector 6 Occ=0.000000D+00 E= 1.862138D-02 Symmetry=a1 MO Center= 3.4D-15, -1.3D-15, 2.8D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.852561 1 C s 45 -1.683996 1 C dzz 40 -1.531375 1 C dxx 43 -1.531375 1 C dyy 165 -1.400096 3 H s 220 -1.400096 4 H s 275 -1.400096 5 H s 5 1.140868 1 C s 4 -0.903017 1 C s 39 -0.817995 1 C dzz Vector 7 Occ=0.000000D+00 E= 2.366118D-02 Symmetry=a1 MO Center= -1.3D-14, -7.2D-15, 2.8D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.832678 1 C pz 68 0.366789 1 C fxxz 73 0.366789 1 C fyyz 15 0.325675 1 C pz 75 0.260357 1 C fzzz 12 0.160911 1 C pz 18 -0.150224 1 C pz Vector 8 Occ=0.000000D+00 E= 3.525280D-02 Symmetry=a1 MO Center= 1.5D-15, 4.9D-15, -1.3D+01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.125549 2 H s 329 1.128145 6 H s 330 -0.845190 6 H s 110 -0.791975 2 H s 360 -0.320390 6 H dzz 140 -0.317506 2 H dzz 355 -0.210468 6 H dxx 358 -0.210468 6 H dyy 135 -0.208101 2 H dxx 138 -0.208101 2 H dyy Vector 9 Occ=0.000000D+00 E= 3.921554D-02 Symmetry=e MO Center= 9.4D-01, 9.4D-01, 2.8D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.787132 3 H s 220 -2.893566 4 H s 275 -2.893566 5 H s 19 -1.382756 1 C px 20 -1.382756 1 C py 231 0.409518 4 H py 285 0.409518 5 H px 41 0.351492 1 C dxy 66 -0.346500 1 C fxxx 67 -0.346500 1 C fxxy Vector 10 Occ=0.000000D+00 E= 3.922199D-02 Symmetry=e MO Center= -9.4D-01, -9.4D-01, 2.8D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 5.008338 4 H s 275 -5.008338 5 H s 19 1.380673 1 C px 20 -1.380673 1 C py 66 0.350118 1 C fxxx 67 -0.350118 1 C fxxy 69 0.350118 1 C fxyy 72 -0.350118 1 C fyyy 230 0.312015 4 H px 286 -0.312015 5 H py Vector 11 Occ=0.000000D+00 E= 4.079662D-02 Symmetry=a1 MO Center= 2.4D-15, -2.9D-15, -1.3D+01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 5.245644 2 H s 330 -5.237360 6 H s 108 0.460484 2 H s 328 -0.460467 6 H s 140 0.282794 2 H dzz 360 -0.279443 6 H dzz 107 0.264717 2 H s 327 -0.264519 6 H s 109 -0.253737 2 H s 329 0.242535 6 H s Vector 12 Occ=0.000000D+00 E= 9.930431D-02 Symmetry=a1 MO Center= 2.1D-15, 2.7D-15, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.670288 1 C pz 68 1.277466 1 C fxxz 73 1.277466 1 C fyyz 18 -1.154938 1 C pz 6 -1.059321 1 C s 75 0.889321 1 C fzzz 177 -0.669833 3 H pz 232 -0.669833 4 H pz 287 -0.669833 5 H pz 15 0.643698 1 C pz Vector 13 Occ=0.000000D+00 E= 9.959407D-02 Symmetry=a1 MO Center= -1.8D-10, -3.2D-11, 2.8D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 24.070937 1 C s 45 -4.869170 1 C dzz 40 -4.462996 1 C dxx 43 -4.462996 1 C dyy 4 -2.749010 1 C s 5 2.676563 1 C s 39 -2.380167 1 C dzz 165 -2.370261 3 H s 220 -2.370261 4 H s 275 -2.370261 5 H s Vector 14 Occ=0.000000D+00 E= 1.004930D-01 Symmetry=e MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.767918 3 H s 19 -3.888408 1 C px 20 -3.888408 1 C py 220 -3.883959 4 H s 275 -3.883959 5 H s 16 1.066704 1 C px 17 1.066704 1 C py 164 0.903708 3 H s 41 0.896515 1 C dxy 231 0.742372 4 H py Vector 15 Occ=0.000000D+00 E= 1.004977D-01 Symmetry=e MO Center= 3.4D-01, 3.4D-01, 2.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 6.724562 4 H s 275 -6.724562 5 H s 19 3.886764 1 C px 20 -3.886764 1 C py 16 -1.078570 1 C px 17 1.078570 1 C py 219 0.779205 4 H s 274 -0.779205 5 H s 175 -0.699423 3 H px 176 0.699423 3 H py Vector 16 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e MO Center= 5.9D-09, 7.6D-09, -1.3D+01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 0.450330 2 H px 340 0.451160 6 H px 121 0.396512 2 H py 341 0.397243 6 H py 114 -0.354273 2 H px 334 -0.354208 6 H px 117 0.349291 2 H px 337 0.349466 6 H px 115 -0.311934 2 H py 335 -0.311877 6 H py Vector 17 Occ=0.000000D+00 E= 1.425498D-01 Symmetry=e MO Center= -5.8D-09, -7.6D-09, -1.3D+01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 0.450330 2 H py 341 0.451160 6 H py 120 -0.396512 2 H px 340 -0.397243 6 H px 115 -0.354273 2 H py 335 -0.354208 6 H py 118 0.349291 2 H py 338 0.349466 6 H py 114 0.311934 2 H px 334 0.311877 6 H px Vector 18 Occ=0.000000D+00 E= 1.429529D-01 Symmetry=a1 MO Center= -2.6D-15, -3.2D-15, -1.3D+01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 4.743165 2 H s 330 -4.744085 6 H s 108 1.358816 2 H s 328 -1.359130 6 H s 122 -1.258670 2 H pz 342 -1.260141 6 H pz 140 0.914803 2 H dzz 360 -0.916295 6 H dzz 135 0.762855 2 H dxx 138 0.762855 2 H dyy Vector 19 Occ=0.000000D+00 E= 1.662938D-01 Symmetry=a1 MO Center= 4.6D-11, 5.8D-11, 2.8D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.263004 1 C s 164 4.229448 3 H s 219 4.229448 4 H s 274 4.229448 5 H s 6 -4.092616 1 C s 4 -2.989242 1 C s 163 -2.038582 3 H s 218 -2.038582 4 H s 273 -2.038582 5 H s 248 -1.265839 4 H dyy Vector 20 Occ=0.000000D+00 E= 1.675759D-01 Symmetry=e MO Center= 8.1D-01, 8.1D-01, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.090289 3 H s 220 -2.045145 4 H s 275 -2.045145 5 H s 175 -1.607833 3 H px 176 -1.607833 3 H py 231 1.355166 4 H py 285 1.355166 5 H px 19 -1.141516 1 C px 20 -1.141516 1 C py 163 1.018153 3 H s Vector 21 Occ=0.000000D+00 E= 1.676372D-01 Symmetry=e MO Center= -8.1D-01, -8.1D-01, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 3.534623 4 H s 275 -3.534623 5 H s 230 2.030919 4 H px 286 -2.030919 5 H py 19 1.135869 1 C px 20 -1.135869 1 C py 245 1.004140 4 H dxx 303 -1.004140 5 H dyy 218 0.876365 4 H s 273 -0.876365 5 H s Vector 22 Occ=0.000000D+00 E= 1.916494D-01 Symmetry=e MO Center= 2.4D-01, 2.4D-01, 2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 2.260472 1 C fxyz 36 2.217496 1 C dxz 38 2.218351 1 C dyz 177 -1.544186 3 H pz 232 0.771835 4 H pz 287 0.772351 5 H pz 93 -0.742827 1 C gxxxz 95 -0.743113 1 C gxxyz 98 -0.742827 1 C gxyyz 102 -0.743113 1 C gyyyz Vector 23 Occ=0.000000D+00 E= 1.916494D-01 Symmetry=e MO Center= -2.4D-01, -2.4D-01, 2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 2.218351 1 C dxz 38 -2.217496 1 C dyz 232 1.337453 4 H pz 287 -1.337156 5 H pz 68 -1.130236 1 C fxxz 73 1.130236 1 C fyyz 247 0.766430 4 H dxz 304 -0.766201 5 H dyz 93 -0.743113 1 C gxxxz 95 0.742827 1 C gxxyz Vector 24 Occ=0.000000D+00 E= 1.977323D-01 Symmetry=a1 MO Center= -3.3D-15, -2.7D-15, -1.3D+01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 2.908851 2 H s 329 2.908008 6 H s 122 2.339918 2 H pz 342 -2.338794 6 H pz 140 -1.411127 2 H dzz 360 -1.410291 6 H dzz 110 -0.730248 2 H s 330 -0.725965 6 H s 119 0.442551 2 H pz 339 -0.441695 6 H pz Vector 25 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e MO Center= 5.7D-09, 7.1D-09, -1.3D+01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 3.138466 2 H px 340 -3.138371 6 H px 121 2.811643 2 H py 341 -2.811558 6 H py 137 -1.297247 2 H dxz 357 -1.297124 6 H dxz 139 -1.162159 2 H dyz 359 -1.162049 6 H dyz 117 0.804649 2 H px 337 -0.804678 6 H px Vector 26 Occ=0.000000D+00 E= 2.169818D-01 Symmetry=e MO Center= -5.7D-09, -7.1D-09, -1.3D+01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 121 3.138466 2 H py 341 -3.138371 6 H py 120 -2.811643 2 H px 340 2.811558 6 H px 139 -1.297247 2 H dyz 359 -1.297124 6 H dyz 137 1.162159 2 H dxz 357 1.162049 6 H dxz 118 0.804649 2 H py 338 -0.804678 6 H py Vector 27 Occ=0.000000D+00 E= 2.359908D-01 Symmetry=a1 MO Center= 9.5D-15, 8.4D-15, -1.3D+01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 3.026193 2 H s 329 3.026225 6 H s 122 -2.635507 2 H pz 342 2.636676 6 H pz 108 -1.419541 2 H s 328 -1.419449 6 H s 135 -1.066982 2 H dxx 138 -1.066982 2 H dyy 355 -1.066026 6 H dxx 358 -1.066026 6 H dyy Vector 28 Occ=0.000000D+00 E= 2.515340D-01 Symmetry=e MO Center= -5.2D-01, -5.2D-01, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.339595 3 H s 19 -3.820978 1 C px 20 -3.820978 1 C py 220 -2.669797 4 H s 275 -2.669797 5 H s 231 2.550886 4 H py 285 2.550886 5 H px 230 2.405587 4 H px 286 2.405587 5 H py 175 2.352404 3 H px Vector 29 Occ=0.000000D+00 E= 2.515489D-01 Symmetry=e MO Center= 5.2D-01, 5.2D-01, 2.8D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 4.621832 4 H s 275 -4.621832 5 H s 19 3.818938 1 C px 20 -3.818938 1 C py 175 -2.490569 3 H px 176 2.490569 3 H py 231 2.448540 4 H py 285 -2.448540 5 H px 230 -2.333715 4 H px 286 2.333715 5 H py Vector 30 Occ=0.000000D+00 E= 2.571442D-01 Symmetry=a2 MO Center= -3.7D-12, -5.6D-12, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 3.266438 4 H py 285 -3.266438 5 H px 175 2.391199 3 H px 176 -2.391199 3 H py 67 -2.285213 1 C fxxy 69 2.285213 1 C fxyy 246 1.218053 4 H dxy 301 -1.218053 5 H dxy 230 0.875239 4 H px 286 -0.875239 5 H py Vector 31 Occ=0.000000D+00 E= 2.606344D-01 Symmetry=a1 MO Center= -1.6D-12, 3.3D-14, 2.8D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.693384 1 C s 45 -7.489255 1 C dzz 4 -5.417838 1 C s 40 -3.742004 1 C dxx 43 -3.742004 1 C dyy 163 -3.453153 3 H s 218 -3.453153 4 H s 273 -3.453153 5 H s 5 3.217205 1 C s 39 -3.215168 1 C dzz Vector 32 Occ=0.000000D+00 E= 2.665935D-01 Symmetry=a1 MO Center= -2.3D-14, 1.7D-14, 2.8D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 8.956302 1 C pz 15 3.637997 1 C pz 177 -3.424423 3 H pz 232 -3.424423 4 H pz 287 -3.424423 5 H pz 21 1.561034 1 C pz 247 -1.194708 4 H dxz 304 -1.194708 5 H dyz 75 -1.050923 1 C fzzz 65 -0.942436 1 C fzzz Vector 33 Occ=0.000000D+00 E= 2.757899D-01 Symmetry=a1 MO Center= 2.3D-12, -1.3D-13, 2.8D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 26.339035 1 C s 40 -8.929642 1 C dxx 43 -8.929642 1 C dyy 5 7.093403 1 C s 45 -6.916406 1 C dzz 4 -4.189123 1 C s 39 -3.988847 1 C dzz 163 -3.703284 3 H s 218 -3.703284 4 H s 273 -3.703284 5 H s Vector 34 Occ=0.000000D+00 E= 2.818246D-01 Symmetry=e MO Center= 1.4D-02, -8.8D-03, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.329558 1 C dyz 287 6.335400 5 H pz 177 -5.317032 3 H pz 38 2.422757 1 C dyz 304 1.757533 5 H dyz 192 1.273846 3 H dxz 70 1.042987 1 C fxyz 232 -1.018368 4 H pz 42 0.933177 1 C dxz 194 0.930828 3 H dyz Vector 35 Occ=0.000000D+00 E= 2.818246D-01 Symmetry=e MO Center= -1.4D-02, 8.8D-03, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 8.329558 1 C dxz 232 6.727535 4 H pz 177 -4.245700 3 H pz 287 -2.481835 5 H pz 36 2.422757 1 C dxz 247 1.890227 4 H dxz 194 1.095013 3 H dyz 44 -0.933177 1 C dyz 229 0.837262 4 H pz 70 0.832835 1 C fxyz Vector 36 Occ=0.000000D+00 E= 3.318247D-01 Symmetry=e MO Center= 3.3D-01, 3.3D-01, 2.8D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.682488 1 C dxy 231 5.847965 4 H py 285 5.847965 5 H px 175 -4.512503 3 H px 176 -4.512503 3 H py 16 3.393811 1 C px 17 3.393811 1 C py 164 3.269846 3 H s 35 2.606249 1 C dxy 165 2.399258 3 H s Vector 37 Occ=0.000000D+00 E= 3.319694D-01 Symmetry=e MO Center= -3.2D-01, -3.2D-01, 2.8D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 7.872120 1 C dxx 43 -7.872120 1 C dyy 230 6.030322 4 H px 286 -6.030322 5 H py 175 -4.240821 3 H px 176 4.240821 3 H py 16 -3.659956 1 C px 17 3.659956 1 C py 219 2.404367 4 H s 274 -2.404367 5 H s Vector 38 Occ=0.000000D+00 E= 3.505104D-01 Symmetry=a1 MO Center= 5.2D-14, 4.0D-13, 2.8D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.777155 1 C pz 68 -5.286289 1 C fxxz 73 -5.286289 1 C fyyz 75 -5.250809 1 C fzzz 177 -1.948615 3 H pz 232 -1.948615 4 H pz 287 -1.948615 5 H pz 65 -1.910232 1 C fzzz 58 -1.805644 1 C fxxz 63 -1.805644 1 C fyyz Vector 39 Occ=0.000000D+00 E= 3.697295D-01 Symmetry=e MO Center= -3.6D-01, -3.6D-01, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 26.246642 1 C dxy 231 14.178120 4 H py 285 14.178120 5 H px 16 -12.268306 1 C px 17 -12.268306 1 C py 164 -7.769765 3 H s 35 5.652009 1 C dxy 219 3.884882 4 H s 274 3.884882 5 H s 175 -3.089959 3 H px Vector 40 Occ=0.000000D+00 E= 3.698724D-01 Symmetry=e MO Center= 3.8D-01, 3.8D-01, 2.8D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 13.439961 1 C dxx 43 -13.439961 1 C dyy 16 11.953258 1 C px 17 -11.953258 1 C py 175 -11.689939 3 H px 176 11.689939 3 H py 219 -7.643350 4 H s 274 7.643350 5 H s 231 7.032454 4 H py 285 -7.032454 5 H px Vector 41 Occ=0.000000D+00 E= 3.774114D-01 Symmetry=a1 MO Center= -1.3D-15, -1.2D-15, -1.3D+01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 3.524825 2 H s 330 -3.524985 6 H s 108 3.179534 2 H s 328 -3.180024 6 H s 140 2.330172 2 H dzz 360 -2.330799 6 H dzz 135 2.099791 2 H dxx 138 2.099791 2 H dyy 355 -2.100563 6 H dxx 358 -2.100563 6 H dyy Vector 42 Occ=0.000000D+00 E= 4.020509D-01 Symmetry=e MO Center= -3.4D-01, -3.4D-01, 2.8D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 8.210050 1 C dxx 43 -8.210050 1 C dyy 219 -5.912117 4 H s 274 5.912117 5 H s 16 5.705165 1 C px 17 -5.705165 1 C py 175 -5.704782 3 H px 176 5.704782 3 H py 231 3.892624 4 H py 285 -3.892624 5 H px Vector 43 Occ=0.000000D+00 E= 4.028774D-01 Symmetry=e MO Center= 3.2D-01, 3.2D-01, 2.8D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.970768 1 C dxy 231 7.079481 4 H py 285 7.079481 5 H px 164 -6.511909 3 H s 16 -6.188956 1 C px 17 -6.188956 1 C py 71 3.962942 1 C fxzz 74 3.962942 1 C fyzz 66 3.919540 1 C fxxx 67 3.919540 1 C fxxy Vector 44 Occ=0.000000D+00 E= 4.040754D-01 Symmetry=a1 MO Center= -6.3D-11, -6.3D-11, 2.8D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.833317 1 C s 6 -6.781822 1 C s 164 6.198438 3 H s 219 6.198438 4 H s 274 6.198438 5 H s 4 -3.974389 1 C s 163 -2.995602 3 H s 218 -2.995602 4 H s 273 -2.995602 5 H s 248 -2.394088 4 H dyy Vector 45 Occ=0.000000D+00 E= 5.388855D-01 Symmetry=e MO Center= -1.3D-01, -3.7D-01, 2.8D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 6.774323 1 C dyz 36 -4.297113 1 C dxz 68 3.375400 1 C fxxz 73 -3.375400 1 C fyyz 304 2.813765 5 H dyz 287 2.146391 5 H pz 95 -1.982148 1 C gxxyz 102 -1.982148 1 C gyyyz 247 -1.953633 4 H dxz 249 1.835364 4 H dyz alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 7 6 8 9 10 overlap 1.000 0.997 1.000 0.999 0.999 0.750 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 1.000 0.768 0.998 1.000 1.000 1.000 1.000 1.000 0.997 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 32 28 29 overlap 1.000 1.000 1.000 1.000 0.995 0.995 1.000 0.923 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 30 31 33 34 35 38 36 37 39 40 overlap 1.000 0.986 0.985 0.788 0.788 0.944 1.000 1.000 0.998 0.998 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 44 42 43 46 45 48 47 49 50 overlap 1.000 0.993 0.997 0.997 0.973 0.973 0.943 0.943 0.998 0.999 alpha 51 52 53 54 55 56 57 58 59 60 beta 52 51 53 54 55 56 57 59 58 60 overlap 0.757 0.757 1.000 1.000 1.000 0.918 0.918 0.984 1.000 0.990 alpha 61 62 63 64 65 66 67 68 69 70 beta 62 61 63 64 65 66 67 68 69 70 overlap 0.999 0.999 1.000 0.909 0.909 0.988 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 0.999 0.999 0.993 0.998 0.998 0.999 0.999 0.978 1.000 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 89 90 overlap 0.989 0.999 0.999 1.000 1.000 1.000 0.997 1.000 1.000 0.998 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 97 96 98 99 100 overlap 1.000 1.000 0.999 0.999 1.000 0.997 1.000 0.936 0.936 0.998 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 105 106 104 108 109 107 111 overlap 0.999 0.999 0.999 1.000 1.000 1.000 0.999 0.999 1.000 0.937 alpha 111 112 113 114 115 116 117 118 119 120 beta 110 112 113 114 115 116 117 118 119 121 overlap 0.937 1.000 1.000 1.000 0.988 0.988 1.000 0.999 0.952 0.952 alpha 121 122 123 124 125 126 127 128 129 130 beta 120 123 122 124 125 126 127 128 130 129 overlap 1.000 1.000 1.000 0.998 0.999 0.999 1.000 1.000 0.845 0.845 alpha 131 132 133 134 135 136 137 138 139 140 beta 131 132 133 134 135 137 136 138 139 142 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.999 1.000 0.999 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 140 143 145 144 146 147 148 149 150 overlap 1.000 1.000 1.000 0.999 1.000 0.998 0.999 1.000 0.999 0.999 alpha 151 152 153 154 155 156 157 158 159 160 beta 151 152 153 154 155 157 156 158 159 160 overlap 1.000 1.000 1.000 0.999 0.999 0.786 0.786 1.000 1.000 1.000 alpha 161 162 163 164 165 166 167 168 169 170 beta 162 161 163 164 165 166 167 169 168 170 overlap 0.999 1.000 1.000 0.999 0.994 0.994 1.000 1.000 1.000 1.000 alpha 171 172 173 174 175 176 177 178 179 180 beta 171 172 173 174 175 176 177 178 179 180 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 alpha 181 182 183 184 185 186 187 188 189 190 beta 181 182 183 184 185 186 188 187 189 190 overlap 1.000 0.999 0.999 1.000 1.000 0.999 0.756 0.756 1.000 1.000 alpha 191 192 193 194 195 196 197 198 199 200 beta 191 192 193 194 195 196 197 198 199 200 overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 201 202 203 204 205 206 207 208 209 210 beta 201 202 204 203 205 206 207 209 208 210 overlap 1.000 1.000 0.967 0.967 1.000 1.000 1.000 0.996 0.996 1.000 alpha 211 212 213 214 215 216 217 218 219 220 beta 211 212 213 214 215 216 217 218 219 220 overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 alpha 221 222 223 224 225 226 227 228 229 230 beta 221 222 223 224 226 225 229 227 228 230 overlap 1.000 0.995 0.995 1.000 0.871 0.871 1.000 1.000 1.000 1.000 alpha 231 232 233 234 235 236 237 238 239 240 beta 231 232 233 234 235 236 237 238 239 240 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 241 242 243 244 245 246 247 248 249 250 beta 241 242 243 244 245 246 247 250 249 248 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.809 0.809 alpha 251 252 253 254 255 256 257 258 259 260 beta 251 252 253 254 255 256 257 258 259 260 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 alpha 261 262 263 264 265 266 267 268 269 270 beta 261 262 263 264 265 266 267 268 269 270 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 alpha 271 272 273 274 275 276 277 278 279 280 beta 271 272 274 273 275 276 278 277 279 280 overlap 0.997 0.997 0.994 0.994 1.000 1.000 0.994 0.994 1.000 1.000 alpha 281 282 283 284 285 286 287 288 289 290 beta 281 282 283 285 284 288 287 286 289 290 overlap 1.000 1.000 0.999 0.996 0.996 0.999 0.970 0.970 1.000 1.000 alpha 291 292 293 294 295 296 297 298 299 300 beta 291 292 293 294 295 296 297 298 299 300 overlap 1.000 1.000 1.000 1.000 1.000 0.994 0.994 1.000 1.000 1.000 alpha 301 302 303 304 305 306 307 308 309 310 beta 301 302 303 304 305 307 306 309 308 311 overlap 1.000 1.000 1.000 1.000 1.000 0.923 0.923 0.976 0.976 0.866 alpha 311 312 313 314 315 316 317 318 319 320 beta 310 312 313 314 315 316 317 318 319 320 overlap 0.866 1.000 1.000 1.000 1.000 1.000 1.000 0.894 0.894 1.000 alpha 321 322 323 324 325 326 327 328 329 330 beta 321 322 323 324 325 326 327 328 329 330 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 331 332 333 334 335 336 337 338 339 340 beta 331 332 333 334 335 336 337 338 339 340 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 341 342 343 344 345 346 347 348 349 350 beta 341 342 343 345 344 346 347 348 349 350 overlap 1.000 0.779 0.779 0.856 0.856 1.000 1.000 1.000 1.000 1.000 alpha 351 352 353 354 355 356 357 358 359 360 beta 351 352 353 355 354 356 357 358 359 360 overlap 1.000 0.804 0.804 0.842 0.842 1.000 1.000 1.000 1.000 1.000 alpha 361 362 363 364 365 366 367 368 369 370 beta 361 362 363 364 365 366 367 368 369 370 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 371 372 beta 371 372 overlap 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.7575 (Exact = 0.7500) center of mass -------------- x = -0.00000000 y = 0.00000000 z = 1.84520506 moments of inertia (a.u.) ------------------ 1506.854310423841 -0.000000000000 0.000000000000 -0.000000000000 1506.854310423841 0.000000000000 0.000000000000 0.000000000000 12.570332110513 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -6.000000 -5.000000 11.000000 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 -0.000203 -2.641116 2.640913 0.000000 2 2 0 0 -6.894133 -6.858750 -6.271750 6.236366 2 1 1 0 -0.000000 -0.000000 0.000000 -0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 2 0 2 0 -6.894133 -6.858750 -6.271750 6.236366 2 0 1 1 -0.000000 -0.000000 0.000000 -0.000000 2 0 0 2 -7.778239 -710.067469 -679.430378 1381.719609 bsse_energy: no geometry 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: bsse_energy: no geometry 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ bsse_energy: no geometry 0 ------------------------------------------------------------------------ bsse_energy: no geometry 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 36: task dft energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category For further details see manual section: No section for this category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 1:bsse_energy: no geometry:Received an Error in Communication 2:bsse_energy: no geometry:Received an Error in Communication 0:bsse_energy: no geometry:Received an Error in Communication ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This error has not yet been assigned to a category ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: No section for this category 3:bsse_energy: no geometry:Received an Error in Communication -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 3 DUP FROM 0 with errorcode -1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun has exited due to process rank 1 with PID 21010 on node exiting improperly. There are two reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). -------------------------------------------------------------------------- [] 3 more processes have sent help message help-mpi-api.txt / mpi-abort [] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages