diff --git a/QA/tests/dft_ch3ochch32/dft_ch3ochch32.out b/QA/tests/dft_ch3ochch32/dft_ch3ochch32.out index 90a701417c..4bcd744e92 100644 --- a/QA/tests/dft_ch3ochch32/dft_ch3ochch32.out +++ b/QA/tests/dft_ch3ochch32/dft_ch3ochch32.out @@ -1,6 +1,6 @@ - argument 1 = /home/edo/pcbm/ch3ochch32.nw -All connections between all procs tested: SUCCESS - + argument 1 = /home/edo/nnnn/nwchem/QA/tests/dft_ch3ochch32/dft_ch3ochch32.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -53,6 +53,7 @@ basis end dft +direct vectors input atomic xc xm06-2x cm06-2x end @@ -63,6 +64,7 @@ task dft set geometry ch3o dft +direct vectors input atomic mult 2 end @@ -77,26 +79,26 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2012 + + Copyright (c) 1994-2015 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 -------------- @@ -112,48 +114,57 @@ task dft Job information --------------- - hostname = cu01n30 - program = /scratch/nwchem - date = Wed Nov 14 17:30:13 2012 + hostname = g1201 + program = /home/edo/nnnn/nwchem/bin/LINUX64/nwchem + date = Mon Sep 11 18:25:40 2017 - compiled = Wed_Nov_14_17:11:47_2012 - source = /home/edo/nwchem + compiled = Mon_Sep_11_18:06:43_2017 + source = /home/edo/nnnn/nwchem nwchem branch = Development - nwchem revision = 21047 - ga revision = 10137 - input = /home/edo/pcbm/ch3ochch32.nw + nwchem revision = 29420 + ga revision = N/A + input = /home/edo/nnnn/nwchem/QA/tests/dft_ch3ochch32/dft_ch3ochch32.nw prefix = ch3ochch32. - data base = ./ch3ochch32.db + data base = /scratch/ch3ochch32.db status = startup - nproc = 16 - time left = 2390s + nproc = 30 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 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 = . - - - - + + 0 permanent = /scratch + 0 scratch = /scratch + + + 0 ppn 15 + 0 offload_master + 1 offload_master +16: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +01: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +15: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 + + NWChem Input Module ------------------- - - + + Alkyl bond dissociation energy from the ABDE4/05 database --------------------------------------------------------- @@ -165,38 +176,40 @@ task dft ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "big" -> "" -------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.54570144 0.72374075 -0.35543902 - 2 C 6.0000 -0.06335621 1.96251982 0.11725744 - 3 H 1.0000 -0.62611787 2.74192958 -0.40430638 - 4 H 1.0000 1.00763104 2.11175692 -0.08779958 - 5 C 6.0000 -0.01031083 -0.42157335 0.30933687 - 6 H 1.0000 -0.02363979 -0.23610937 1.39811884 - 7 C 6.0000 1.42922895 -0.71333777 -0.12746006 - 8 C 6.0000 -0.95236780 -1.57837445 -0.00964175 - 9 H 1.0000 -0.62501292 -2.49649537 0.49036059 - 10 H 1.0000 -1.96992728 -1.34361387 0.31762045 - 11 H 1.0000 -0.97412902 -1.76082888 -1.08999052 - 12 H 1.0000 1.81457321 -1.60241185 0.38490181 - 13 H 1.0000 1.46555962 -0.89323626 -1.20792404 - 14 H 1.0000 2.10273135 0.11886003 0.10343241 - 15 H 1.0000 -0.22522151 2.07481751 1.20214356 - + 1 O 8.0000 0.54570144 -0.72374075 -0.35543902 + 2 C 6.0000 0.06335621 -1.96251982 0.11725744 + 3 H 1.0000 0.62611787 -2.74192958 -0.40430638 + 4 H 1.0000 -1.00763104 -2.11175692 -0.08779958 + 5 C 6.0000 0.01031083 0.42157335 0.30933687 + 6 H 1.0000 0.02363979 0.23610937 1.39811884 + 7 C 6.0000 -1.42922895 0.71333777 -0.12746006 + 8 C 6.0000 0.95236780 1.57837445 -0.00964175 + 9 H 1.0000 0.62501292 2.49649537 0.49036059 + 10 H 1.0000 1.96992728 1.34361387 0.31762045 + 11 H 1.0000 0.97412902 1.76082888 -1.08999052 + 12 H 1.0000 -1.81457321 1.60241185 0.38490181 + 13 H 1.0000 -1.46555962 0.89323626 -1.20792404 + 14 H 1.0000 -2.10273135 -0.11886003 0.10343241 + 15 H 1.0000 0.22522151 -2.07481751 1.20214356 + Atomic Mass ----------- - + O 15.994910 C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 195.7499152913 @@ -204,15 +217,15 @@ task dft ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 0.0000000000 -0.0000000000 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.41091 @@ -226,7 +239,7 @@ task dft 9 Stretch 7 12 1.09611 10 Stretch 7 13 1.09594 11 Stretch 7 14 1.09520 - 12 Stretch 8 9 1.09549 + 12 Stretch 8 9 1.09550 13 Stretch 8 10 1.09437 14 Stretch 8 11 1.09586 15 Bend 1 2 3 106.85877 @@ -278,28 +291,28 @@ task dft 61 Torsion 8 5 7 12 -60.10064 62 Torsion 8 5 7 13 59.68109 63 Torsion 8 5 7 14 -179.97343 - - + + XYZ format geometry ------------------- 15 big - O -0.54570144 0.72374075 -0.35543902 - C -0.06335621 1.96251982 0.11725744 - H -0.62611787 2.74192958 -0.40430638 - H 1.00763104 2.11175692 -0.08779958 - C -0.01031083 -0.42157335 0.30933687 - H -0.02363979 -0.23610937 1.39811884 - C 1.42922895 -0.71333777 -0.12746006 - C -0.95236780 -1.57837445 -0.00964175 - H -0.62501292 -2.49649537 0.49036059 - H -1.96992728 -1.34361387 0.31762045 - H -0.97412902 -1.76082888 -1.08999052 - H 1.81457321 -1.60241185 0.38490181 - H 1.46555962 -0.89323626 -1.20792404 - H 2.10273135 0.11886003 0.10343241 - H -0.22522151 2.07481751 1.20214356 - + O 0.54570144 -0.72374075 -0.35543902 + C 0.06335621 -1.96251982 0.11725744 + H 0.62611787 -2.74192958 -0.40430638 + H -1.00763104 -2.11175692 -0.08779958 + C 0.01031083 0.42157335 0.30933687 + H 0.02363979 0.23610937 1.39811884 + C -1.42922895 0.71333777 -0.12746006 + C 0.95236780 1.57837445 -0.00964175 + H 0.62501292 2.49649537 0.49036059 + H 1.96992728 1.34361387 0.31762045 + H 0.97412902 1.76082888 -1.08999052 + H -1.81457321 1.60241185 0.38490181 + H -1.46555962 0.89323626 -1.20792404 + H -2.10273135 -0.11886003 0.10343241 + H 0.22522151 -2.07481751 1.20214356 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -371,28 +384,30 @@ task dft auto-z ------ Looking for out-of-plane bends - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "ch3o" -> " " ------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.00841729 0.79369421 0.00000000 - 2 C 6.0000 -0.01252604 -0.57485769 0.00000000 - 3 H 1.0000 1.05770184 -0.87107078 0.00000000 - 4 H 1.0000 -0.45760364 -1.01466836 0.90880209 - 5 H 1.0000 -0.45760364 -1.01466836 -0.90880209 - + 1 O 8.0000 0.00841729 -0.79369421 0.00000000 + 2 C 6.0000 0.01252604 0.57485769 0.00000000 + 3 H 1.0000 -1.05770184 0.87107078 0.00000000 + 4 H 1.0000 0.45760364 1.01466836 0.90880209 + 5 H 1.0000 0.45760364 1.01466836 -0.90880209 + Atomic Mass ----------- - + O 15.994910 C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 34.2881276597 @@ -401,26 +416,26 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.36856 @@ -433,18 +448,18 @@ task dft 8 Bend 3 2 4 106.40555 9 Bend 3 2 5 106.40555 10 Bend 4 2 5 110.90421 - - + + XYZ format geometry ------------------- 5 ch3o - O -0.00841729 0.79369421 0.00000000 - C -0.01252604 -0.57485769 0.00000000 - H 1.05770184 -0.87107078 0.00000000 - H -0.45760364 -1.01466836 0.90880209 - H -0.45760364 -1.01466836 -0.90880209 - + O 0.00841729 -0.79369421 0.00000000 + C 0.01252604 0.57485769 0.00000000 + H -1.05770184 0.87107078 0.00000000 + H 0.45760364 1.01466836 0.90880209 + H 0.45760364 1.01466836 -0.90880209 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -486,13 +501,15 @@ task dft ------ auto-z ------ - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "isopr" -> " " -------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 -1.60218643 -0.15945037 0.00000000 @@ -505,13 +522,13 @@ task dft 8 H 1.0000 1.06648149 0.67464474 -1.29637912 9 H 1.0000 0.59321015 -1.00651685 1.52895924 10 H 1.0000 0.59321015 -1.00651685 -1.52895924 - + Atomic Mass ----------- - + H 1.007825 C 12.000000 - + Effective nuclear repulsion energy (a.u.) 75.2071533596 @@ -519,27 +536,27 @@ task dft ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + -0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 6 - + Symmetry unique atoms - + 1 2 3 5 7 9 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.08779 @@ -578,8 +595,8 @@ task dft 34 Torsion 4 2 3 5 165.84805 35 Torsion 4 2 3 7 44.69852 36 Torsion 4 2 3 9 -74.14506 - - + + XYZ format geometry ------------------- 10 @@ -594,7 +611,7 @@ task dft H 1.06648149 0.67464474 -1.29637912 H 0.59321015 -1.00651685 1.52895924 H 0.59321015 -1.00651685 -1.52895924 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -641,10 +658,6 @@ task dft - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.1.1-Jul2012/src/basis/libraries/> - Summary of "ao basis" -> "" (cartesian) @@ -655,14 +668,14 @@ task dft cm06-2x uses PW91LDA as defaults.These defaults cannot be changed - + NWChem DFT Module ----------------- - - + + Alkyl bond dissociation energy from the ABDE4/05 database - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -675,35 +688,35 @@ task dft 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 - + 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 - + 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 - + 4 S 9.05661000E-01 1.000000 - + 5 P 9.05661000E-01 1.000000 - + 6 S 2.55611000E-01 1.000000 - + 7 P 2.55611000E-01 1.000000 - + 8 S 8.45000000E-02 1.000000 - + 9 P 8.45000000E-02 1.000000 - + 10 D 5.16000000E+00 1.000000 - + 11 D 1.29200000E+00 1.000000 - + 12 D 3.22500000E-01 1.000000 - + 13 F 1.40000000E+00 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -714,35 +727,35 @@ task dft 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - + 8 S 4.38000000E-02 1.000000 - + 9 P 4.38000000E-02 1.000000 - + 10 D 2.50400000E+00 1.000000 - + 11 D 6.26000000E-01 1.000000 - + 12 D 1.56500000E-01 1.000000 - + 13 F 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -750,20 +763,31 @@ task dft 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - + 4 S 3.60000000E-02 1.000000 - + 5 P 3.00000000E+00 1.000000 - + 6 P 7.50000000E-01 1.000000 - + 7 P 1.87500000E-01 1.000000 - + 8 D 1.00000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311++G(3df,3pd) 13 45 5s4p3d1f + C 6-311++G(3df,3pd) 13 45 5s4p3d1f + H 6-311++G(3df,3pd) 8 19 4s3p1d + @@ -777,7 +801,7 @@ task dft Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -790,18 +814,19 @@ task dft Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 415 number of shells: 145 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -815,13 +840,13 @@ task dft Grid pruning is: on Number of quadrature shells: 695 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 + 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. @@ -830,32 +855,34 @@ task dft dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 - + Schwarz screening/accCoul: 1.00D-08 + WARNING : Found 1 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.19352E-06 Largest S eigenvalue : 8.19352E-06 - + !! The overlap matrix has 1 vectors deemed linearly dependent with eigenvalues: 8.19D-06 - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -230.45243886 - +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. + Non-variational initial energy ------------------------------ @@ -864,806 +891,4233 @@ task dft 2-e energy = 268.277404 HOMO = -0.344089 LUMO = 0.023550 + + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 - Time after variat. SCF: 29.3 - Time prior to 1st pass: 29.3 - - Integral file = ./ch3ochch32.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 32766 - Max. records in memory = 0 Max. records in file = 84695 - No. of bits per label = 16 No. of bits per value = 64 - - - #quartets = 4.573D+07 #integrals = 2.472D+09 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 23 moved= 1652 time= 5.8 - - - Grid_pts file = ./ch3ochch32.gridpts.00 + Grid_pts file = /scratch/ch3ochch32.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 427784 + Max. records in memory = 5 Max. recs in file = 33775025 - Grid integrated density: 41.990895981088 + Grid integrated density: 41.990895978098 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 104.75 104750487 - Stack Space remaining (MW): 104.86 104855155 + Heap Space remaining (MW): 6.75 6745422 + Stack Space remaining (MW): 13.10 13104716 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -233.4646249781 -4.29D+02 3.62D-02 9.39D-01 74.1 - d= 0,ls=0.0,diis 2 -233.5971553393 -1.33D-01 3.26D-02 4.43D-01 96.8 + d= 0,ls=0.0,diis 1 -233.4653083146 -4.29D+02 3.96D-02 9.39D-01 11.3 + d= 0,ls=0.0,diis 2 -233.5973268897 -1.32D-01 3.57D-02 4.53D-01 16.9 + d= 0,ls=0.0,diis 3 -233.6263470861 -2.90D-02 4.26D-03 8.07D-02 22.5 + d= 0,ls=0.0,diis 4 -233.6314326486 -5.09D-03 1.26D-03 4.47D-03 28.1 + d= 0,ls=0.0,diis 5 -233.6317505402 -3.18D-04 8.08D-05 7.78D-04 33.7 Resetting Diis - d= 0,ls=0.0,diis 3 -233.6255935233 -2.84D-02 4.06D-03 8.18D-02 119.9 - d= 0,ls=0.0,diis 4 -233.6315024991 -5.91D-03 9.74D-04 4.00D-03 134.8 - d= 0,ls=0.0,diis 5 -233.6313794284 1.23D-04 9.33D-05 5.56D-03 148.5 - d= 0,ls=0.0,diis 6 -233.6318310433 -4.52D-04 4.08D-05 3.17D-05 165.1 - d= 0,ls=0.0,diis 7 -233.6318334064 -2.36D-06 5.95D-06 5.01D-06 180.3 - d= 0,ls=0.0,diis 8 -233.6318339637 -5.57D-07 1.60D-06 6.58D-08 193.8 + d= 0,ls=0.0,diis 6 -233.6318348264 -8.43D-05 2.83D-05 1.05D-05 39.3 + d= 0,ls=0.0,diis 7 -233.6318360983 -1.27D-06 5.10D-06 6.66D-07 44.9 + d= 0,ls=0.0,diis 8 -233.6318361220 -2.37D-08 1.09D-06 5.23D-07 50.5 - Total DFT energy = -233.631833963686 - One electron energy = -703.130554671227 - Coulomb energy = 307.679853547033 - Exchange-Corr. energy = -33.931048130823 + Total DFT energy = -233.631836121952 + One electron energy = -703.128530796895 + Coulomb energy = 307.677735698221 + Exchange-Corr. energy = -33.930956314610 Nuclear repulsion energy = 195.749915291331 - Numeric. integr. density = 41.999998510534 - - Total iterative time = 164.5s + Numeric. integr. density = 41.999998511022 + Total iterative time = 44.8s + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.962015D+01 + MO Center= 5.5D-01, -7.2D-01, -3.6D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.553200 1 O s 2 0.467368 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.059068D+01 + MO Center= 1.0D-02, 4.2D-01, 3.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.564873 5 C s 130 0.460956 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.057715D+01 + MO Center= 6.3D-02, -2.0D+00, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.564699 2 C s 47 0.461839 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.052728D+01 + MO Center= -1.4D+00, 7.1D-01, -1.3D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 193 0.564663 7 C s 194 0.461671 7 C s + Vector 5 Occ=2.000000D+00 E=-1.052414D+01 - MO Center= -9.5D-01, -1.6D+00, -9.6D-03, r^2= 2.8D-02 + MO Center= 9.5D-01, 1.6D+00, -9.6D-03, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 0.564658 8 C s 239 0.461695 8 C s - - Vector 6 Occ=2.000000D+00 E=-1.151056D+00 - MO Center= -3.9D-01, 7.2D-01, -1.9D-01, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.515197 1 O s 6 0.505998 1 O s - 2 -0.189707 1 O s 134 0.152537 5 C s - - Vector 7 Occ=2.000000D+00 E=-8.789910D-01 - MO Center= 3.7D-02, -5.0D-01, 6.3D-02, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 138 0.364190 5 C s 134 0.292876 5 C s - 243 0.227110 8 C s 198 0.215640 7 C s - 51 -0.155415 2 C s - - Vector 8 Occ=2.000000D+00 E=-7.847252D-01 - MO Center= 6.0D-01, -3.6D-01, -4.5D-02, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 198 0.319075 7 C s 202 0.209044 7 C s - 243 -0.193330 8 C s 51 0.174771 2 C s - 55 0.153505 2 C s 139 0.152287 5 C px - - Vector 9 Occ=2.000000D+00 E=-7.624796D-01 - MO Center= -3.9D-01, 5.3D-01, 6.0D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.318038 2 C s 55 0.281128 2 C s - 243 0.253371 8 C s 247 0.196082 8 C s - 10 -0.178672 1 O s - - Vector 10 Occ=2.000000D+00 E=-6.615023D-01 - MO Center= 5.3D-02, -2.0D-01, 1.8D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 134 0.261672 5 C s 10 -0.205401 1 O s - - Vector 11 Occ=2.000000D+00 E=-5.681850D-01 - MO Center= 4.0D-03, 3.3D-01, 1.1D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.201630 1 O py 12 0.195736 1 O py - 137 0.159881 5 C pz - - Vector 12 Occ=2.000000D+00 E=-5.359285D-01 - MO Center= -4.1D-02, 1.9D-01, 1.0D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.144138 1 O pz 13 0.139245 1 O pz - 136 0.134828 5 C py - - Vector 13 Occ=2.000000D+00 E=-5.315678D-01 - MO Center= -7.8D-02, 6.6D-01, 6.2D-03, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.203066 1 O px 11 0.198912 1 O px - 138 0.194040 5 C s 202 -0.191898 7 C s - - Vector 14 Occ=2.000000D+00 E=-4.929821D-01 - MO Center= -4.3D-02, 3.6D-01, 5.1D-02, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.143816 2 C pz - - Vector 15 Occ=2.000000D+00 E=-4.599870D-01 - MO Center= 6.7D-01, -9.7D-02, 2.2D-03, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 200 0.189233 7 C py 204 0.162700 7 C py - 52 -0.154724 2 C px 341 -0.154310 12 H s - - Vector 16 Occ=2.000000D+00 E=-4.530137D-01 - MO Center= 7.0D-01, -9.1D-01, -3.5D-01, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 201 0.228636 7 C pz 205 0.194235 7 C pz - 360 -0.182718 13 H s 197 0.165111 7 C pz - 359 -0.150095 13 H s - - Vector 17 Occ=2.000000D+00 E=-4.415609D-01 - MO Center= -5.4D-01, -1.2D+00, 6.3D-02, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 284 0.204375 9 H s 245 -0.169287 8 C py - 283 0.160609 9 H s 249 -0.155615 8 C py - - Vector 18 Occ=2.000000D+00 E=-4.136328D-01 - MO Center= -8.5D-02, -5.1D-01, 4.3D-02, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 248 0.188678 8 C px 244 0.178280 8 C px - 303 -0.158310 10 H s - - Vector 19 Occ=2.000000D+00 E=-4.065552D-01 - MO Center= -1.2D-01, 1.8D-01, 2.5D-02, r^2= 4.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 136 0.154460 5 C py 13 0.152252 1 O pz - - Vector 20 Occ=2.000000D+00 E=-3.764274D-01 - MO Center= -1.8D-01, 1.8D-01, -4.2D-04, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.231213 1 O pz 9 0.208986 1 O pz - 140 -0.204016 5 C py 11 0.185335 1 O px - 7 0.162255 1 O px 10 -0.159452 1 O s - 141 -0.160131 5 C pz 203 0.159332 7 C px - - Vector 21 Occ=2.000000D+00 E=-3.276640D-01 - MO Center= -1.3D-01, 6.4D-01, -6.4D-02, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.305523 1 O px 7 0.280052 1 O px - 13 -0.255067 1 O pz 9 -0.235762 1 O pz - 3 0.186456 1 O px 5 -0.156584 1 O pz - 139 -0.152765 5 C px - - Vector 22 Occ=0.000000D+00 E=-1.075226D-03 - MO Center= 8.0D-01, 8.3D-02, 8.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 5.209535 7 C s 59 3.277835 2 C s - 251 3.222141 8 C s 142 -2.886491 5 C s - 381 -1.109971 14 H s 400 -1.109157 15 H s - 343 -1.013686 12 H s 305 -0.936641 10 H s - 113 -0.860788 4 H s 177 -0.811828 6 H s - - Vector 23 Occ=0.000000D+00 E= 1.248958D-02 - MO Center= 1.1D-01, 5.7D-02, 3.8D-01, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 -5.296901 8 C s 59 5.035421 2 C s - 113 -1.679115 4 H s 286 1.605627 9 H s - 400 -1.487151 15 H s 324 1.156333 11 H s - 94 -1.127722 3 H s 343 0.992589 12 H s - 206 -0.984822 7 C s 55 0.796401 2 C s - - Vector 24 Occ=0.000000D+00 E= 1.702897D-02 - MO Center= 7.2D-01, -3.1D-01, 4.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 9.720653 7 C s 142 -6.460213 5 C s - 251 -4.892227 8 C s 177 2.720588 6 H s - 143 -2.082325 5 C px 362 -1.792810 13 H s - 144 -1.746907 5 C py 381 -1.742584 14 H s - 343 -1.336541 12 H s 145 -1.185853 5 C pz - - Vector 25 Occ=0.000000D+00 E= 2.049801D-02 - MO Center= -2.7D-01, -1.8D-01, -2.6D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 6.698190 8 C s 142 -3.718240 5 C s - 206 -2.610476 7 C s 177 2.571817 6 H s - 94 -2.045246 3 H s 324 -1.917651 11 H s - 381 1.496917 14 H s 305 -1.416311 10 H s - 343 1.371890 12 H s 59 1.263345 2 C s - - Vector 26 Occ=0.000000D+00 E= 3.962006D-02 - MO Center= -2.9D-02, 1.0D-01, 1.3D-01, r^2= 2.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 5.225123 5 C s 206 -4.752830 7 C s - 251 -3.340868 8 C s 94 -3.165088 3 H s - 381 2.794082 14 H s 343 -2.631579 12 H s - 305 2.420338 10 H s 286 -1.809398 9 H s - 59 1.671790 2 C s 208 -1.406558 7 C py - - Vector 27 Occ=0.000000D+00 E= 4.195083D-02 - MO Center= 2.5D-01, -4.6D-01, -7.3D-02, r^2= 2.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 11.952164 5 C s 251 -8.614929 8 C s - 59 -4.504956 2 C s 286 3.523992 9 H s - 362 -3.036071 13 H s 113 2.676252 4 H s - 177 -2.440497 6 H s 206 2.076954 7 C s - 252 -1.822643 8 C px 61 1.581133 2 C py - - Vector 28 Occ=0.000000D+00 E= 4.667271D-02 - MO Center= -6.1D-01, 2.9D-01, 8.3D-03, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 -5.851518 7 C s 142 5.412788 5 C s - 400 -3.428685 15 H s 305 3.081058 10 H s - 324 -2.605370 11 H s 94 1.897171 3 H s - 59 1.737427 2 C s 207 1.283476 7 C px - 381 1.143865 14 H s 144 -1.136496 5 C py - - Vector 29 Occ=0.000000D+00 E= 4.981028D-02 - MO Center= 5.2D-01, 1.7D-01, 6.1D-01, r^2= 2.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 13.145405 5 C s 206 -8.219975 7 C s - 177 -5.914039 6 H s 400 3.487544 15 H s - 343 3.120974 12 H s 59 -2.879639 2 C s - 305 2.475953 10 H s 381 2.311827 14 H s - 113 -2.232497 4 H s 144 2.129199 5 C py - - Vector 30 Occ=0.000000D+00 E= 5.589725D-02 - MO Center= 3.0D-01, -7.8D-01, -8.8D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 8.311831 8 C s 206 -7.436288 7 C s - 324 -4.819711 11 H s 142 3.963225 5 C s - 59 -3.916919 2 C s 362 3.873173 13 H s - 381 -3.198123 14 H s 143 2.573873 5 C px - 144 2.579402 5 C py 113 2.359120 4 H s - - Vector 31 Occ=0.000000D+00 E= 7.421764D-02 - MO Center= 8.5D-01, -8.5D-02, 2.2D-01, r^2= 2.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 8.012429 8 C s 381 -6.344860 14 H s - 113 5.596098 4 H s 343 5.219156 12 H s - 286 -4.367137 9 H s 59 -3.129300 2 C s - 142 -2.787156 5 C s 305 2.767462 10 H s - 94 -2.678558 3 H s 252 2.667563 8 C px - - Vector 32 Occ=0.000000D+00 E= 7.822332D-02 - MO Center= -6.9D-02, 7.1D-01, 1.1D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 14.565332 5 C s 206 -9.752258 7 C s - 251 -6.363977 8 C s 145 -3.735580 5 C pz - 177 3.527336 6 H s 113 -2.737957 4 H s - 207 2.723691 7 C px 94 2.611509 3 H s - 14 2.580028 1 O s 362 2.433975 13 H s - - Vector 33 Occ=0.000000D+00 E= 9.301113D-02 - MO Center= 2.3D-01, -1.1D-01, -1.8D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 24.392131 5 C s 251 -12.861931 8 C s - 206 -12.444978 7 C s 400 4.972262 15 H s - 144 -4.934169 5 C py 252 -3.438326 8 C px - 207 3.314990 7 C px 145 -2.740539 5 C pz - 62 -2.722806 2 C pz 343 2.684584 12 H s - - Vector 34 Occ=0.000000D+00 E= 1.003353D-01 - MO Center= -2.1D-01, -7.0D-02, 1.3D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 8.771803 5 C s 251 -4.362649 8 C s - 253 -4.032266 8 C py 208 -2.596536 7 C py - 286 -2.510277 9 H s 60 2.106596 2 C px - 94 2.024763 3 H s 144 1.957328 5 C py - 305 1.951960 10 H s 14 -1.817350 1 O s - - Vector 35 Occ=0.000000D+00 E= 1.011991D-01 - MO Center= 1.2D-01, -2.2D-01, 5.4D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 11.305564 5 C s 59 -6.900820 2 C s - 362 -4.444692 13 H s 206 -3.946694 7 C s - 209 -3.847254 7 C pz 144 3.658668 5 C py - 61 3.147457 2 C py 324 3.029393 11 H s - 176 -2.678508 6 H s 112 2.377475 4 H s - - Vector 36 Occ=0.000000D+00 E= 1.161089D-01 - MO Center= 1.5D-01, -6.2D-01, 3.5D-02, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 20.344378 7 C s 251 -11.650788 8 C s - 143 -7.360646 5 C px 144 -5.396503 5 C py - 59 5.346703 2 C s 145 5.005832 5 C pz - 207 -4.931943 7 C px 208 4.499343 7 C py - 253 -4.269234 8 C py 142 -3.898454 5 C s - - Vector 37 Occ=0.000000D+00 E= 1.211702D-01 - MO Center= 6.7D-02, -5.2D-01, 2.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 13.437235 7 C s 142 -7.871444 5 C s - 143 -6.782457 5 C px 144 5.093810 5 C py - 207 -4.865023 7 C px 286 -4.649383 9 H s - 254 4.356819 8 C pz 113 -4.005663 4 H s - 253 -3.662778 8 C py 59 -3.159333 2 C s - - Vector 38 Occ=0.000000D+00 E= 1.262756D-01 - MO Center= 7.1D-01, 9.4D-03, 1.6D-01, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 11.272928 8 C s 59 7.940083 2 C s - 142 6.870611 5 C s 143 4.256872 5 C px - 362 -3.722839 13 H s 305 -3.500085 10 H s - 14 -3.441026 1 O s 113 -3.300863 4 H s - 207 2.912015 7 C px 304 -2.554151 10 H s - - Vector 39 Occ=0.000000D+00 E= 1.344539D-01 - MO Center= 1.4D-01, -2.9D-01, 4.0D-05, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 20.361777 5 C s 251 -13.860457 8 C s - 206 -9.801580 7 C s 362 4.370361 13 H s - 59 4.154495 2 C s 113 4.124428 4 H s - 400 -4.118037 15 H s 252 -3.296680 8 C px - 253 -3.198801 8 C py 381 -3.117237 14 H s - - Vector 40 Occ=0.000000D+00 E= 1.388418D-01 - MO Center= -1.4D-01, 4.9D-01, 4.6D-01, r^2= 2.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 59 15.874085 2 C s 251 -11.185310 8 C s - 142 -8.500322 5 C s 113 -6.526058 4 H s - 305 3.645742 10 H s 138 -3.372218 5 C s - 286 3.227537 9 H s 400 -3.187027 15 H s - 304 2.801738 10 H s 112 -2.555506 4 H s - - Vector 41 Occ=0.000000D+00 E= 1.417598D-01 - MO Center= 3.4D-01, 4.0D-01, -9.1D-02, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 -21.698898 7 C s 142 19.919701 5 C s - 251 16.965552 8 C s 144 10.442738 5 C py - 59 -9.186267 2 C s 61 7.204292 2 C py - 143 5.947704 5 C px 324 -5.369736 11 H s - 94 -5.289954 3 H s 177 -5.134832 6 H s - - Vector 42 Occ=0.000000D+00 E= 1.473055D-01 - MO Center= 4.5D-01, -4.0D-01, 6.7D-01, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 15.062350 7 C s 142 -13.627214 5 C s - 177 10.888095 6 H s 145 -7.886790 5 C pz - 381 -5.688582 14 H s 251 5.125931 8 C s - 343 -4.573622 12 H s 209 4.364886 7 C pz - 113 4.298018 4 H s 400 -3.626737 15 H s - - Vector 43 Occ=0.000000D+00 E= 1.501282D-01 - MO Center= 4.9D-01, -1.0D+00, 5.1D-01, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 14.259546 5 C s 251 -14.277590 8 C s - 59 -11.014502 2 C s 206 10.429206 7 C s - 381 -5.532630 14 H s 177 -5.212260 6 H s - 343 -4.271229 12 H s 305 4.163201 10 H s - 207 3.755577 7 C px 380 -3.550320 14 H s - - Vector 44 Occ=0.000000D+00 E= 1.594622D-01 - MO Center= -1.7D-01, 6.5D-01, 7.5D-02, r^2= 2.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 -15.664117 7 C s 143 14.708608 5 C px - 142 13.335964 5 C s 144 9.982682 5 C py - 94 -7.870857 3 H s 59 -7.615217 2 C s - 251 6.900171 8 C s 381 6.893845 14 H s - 208 -6.452464 7 C py 60 -5.658357 2 C px - - Vector 45 Occ=0.000000D+00 E= 1.632474D-01 - MO Center= 3.1D-01, 4.3D-01, -5.1D-01, r^2= 1.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 20.981196 5 C s 251 -18.517694 8 C s - 59 -15.353818 2 C s 206 6.752141 7 C s - 362 -5.519572 13 H s 252 -4.196674 8 C px - 209 -4.152031 7 C pz 144 3.980848 5 C py - 207 -3.913487 7 C px 343 3.834784 12 H s - - Vector 46 Occ=0.000000D+00 E= 1.751223D-01 - MO Center= -1.2D-01, -1.5D+00, -1.6D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 49.483068 7 C s 142 -30.161523 5 C s - 251 -20.692681 8 C s 207 -14.667212 7 C px - 143 -14.472201 5 C px 252 -10.684521 8 C px - 305 -9.631537 10 H s 381 7.783666 14 H s - 286 6.938667 9 H s 145 5.408742 5 C pz - - Vector 47 Occ=0.000000D+00 E= 1.803581D-01 - MO Center= 3.3D-01, -7.9D-01, 3.7D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 62.295926 8 C s 142 -50.855062 5 C s - 144 20.265512 5 C py 59 -13.673057 2 C s - 143 13.300415 5 C px 253 10.952202 8 C py - 252 10.031144 8 C px 381 -7.687404 14 H s - 145 6.929759 5 C pz 113 5.076883 4 H s - - Vector 48 Occ=0.000000D+00 E= 1.922562D-01 - MO Center= 2.9D-01, -9.8D-01, -2.8D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 40.299440 5 C s 206 -18.808632 7 C s - 251 -14.188258 8 C s 14 -7.557711 1 O s - 207 5.935471 7 C px 177 -4.175602 6 H s - 253 -3.906756 8 C py 144 -3.301842 5 C py - 285 -3.236700 9 H s 113 2.712133 4 H s - - Vector 49 Occ=0.000000D+00 E= 2.031066D-01 - MO Center= 1.1D+00, 4.5D-01, 2.0D-02, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 42.122459 5 C s 251 -23.638087 8 C s - 206 -23.235998 7 C s 144 -6.826267 5 C py - 380 6.521998 14 H s 145 -6.412266 5 C pz - 362 4.971554 13 H s 207 4.838638 7 C px - 59 -4.656426 2 C s 253 -4.611537 8 C py - - Vector 50 Occ=0.000000D+00 E= 2.132294D-01 - MO Center= -4.3D-01, 1.3D+00, 3.6D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 12.341779 7 C s 143 -8.565569 5 C px - 251 -6.944142 8 C s 142 -6.125974 5 C s - 145 4.852113 5 C pz 93 4.740594 3 H s - 399 -4.249107 15 H s 177 -3.828324 6 H s - 59 3.796911 2 C s 144 -3.012028 5 C py - - Vector 51 Occ=0.000000D+00 E= 2.185816D-01 - MO Center= -5.4D-01, -6.2D-01, -6.0D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 17.954159 5 C s 251 -10.361016 8 C s - 14 -6.447254 1 O s 206 -6.382826 7 C s - 304 4.404500 10 H s 253 -4.353967 8 C py - 145 -4.264853 5 C pz 55 4.164031 2 C s - 59 4.162378 2 C s 286 -4.003605 9 H s - - Vector 52 Occ=0.000000D+00 E= 2.237738D-01 - MO Center= 2.0D-01, -5.3D-02, 2.2D-01, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 8.989117 5 C s 251 -9.001925 8 C s - 144 -7.929631 5 C py 206 -6.972246 7 C s - 381 -4.560898 14 H s 113 4.166545 4 H s - 207 4.161781 7 C px 145 -4.134512 5 C pz - 304 3.728253 10 H s 285 -3.606880 9 H s - - Vector 53 Occ=0.000000D+00 E= 2.337390D-01 - MO Center= 6.7D-01, -3.5D-01, 4.2D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 26.174243 8 C s 144 14.256697 5 C py - 142 -12.502954 5 C s 59 -9.002912 2 C s - 143 7.975143 5 C px 342 5.266411 12 H s - 206 -4.355512 7 C s 253 4.283196 8 C py - 14 -4.048055 1 O s 252 3.646571 8 C px - - Vector 54 Occ=0.000000D+00 E= 2.400749D-01 - MO Center= 1.0D-01, 3.4D-01, 4.1D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 13.806051 8 C s 59 9.370030 2 C s - 143 5.664644 5 C px 285 -5.424287 9 H s - 399 -5.204169 15 H s 93 -4.831921 3 H s - 55 4.498881 2 C s 113 -4.068324 4 H s - 380 -4.020161 14 H s 142 -3.092739 5 C s - - Vector 55 Occ=0.000000D+00 E= 2.508742D-01 - MO Center= -7.0D-02, -2.0D-01, 1.4D-01, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 26.627050 5 C s 206 -23.590102 7 C s - 59 -8.250654 2 C s 207 7.807553 7 C px - 143 7.707502 5 C px 251 -7.467901 8 C s - 304 5.829290 10 H s 112 4.620196 4 H s - 55 -4.227693 2 C s 176 -3.585801 6 H s - - Vector 56 Occ=0.000000D+00 E= 2.654644D-01 - MO Center= 5.7D-01, 2.8D-01, 2.9D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 24.667258 5 C s 176 -8.893632 6 H s - 144 5.387783 5 C py 361 -4.754461 13 H s - 143 4.612241 5 C px 251 -4.120890 8 C s - 112 -4.033822 4 H s 202 3.452601 7 C s - 55 3.346617 2 C s 206 -3.334160 7 C s - - Vector 57 Occ=0.000000D+00 E= 2.744038D-01 - MO Center= -2.3D-02, 3.4D-02, 1.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 17.563644 8 C s 206 -8.898629 7 C s - 59 -8.484739 2 C s 142 5.625736 5 C s - 138 5.076083 5 C s 285 -4.388450 9 H s - 399 4.232493 15 H s 304 -3.772263 10 H s - 144 3.534771 5 C py 112 3.226387 4 H s - - Vector 58 Occ=0.000000D+00 E= 2.824223D-01 - MO Center= -1.4D-01, -2.4D-01, -3.6D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 31.578792 8 C s 206 -22.469642 7 C s - 59 -18.559690 2 C s 142 12.107663 5 C s - 144 9.429543 5 C py 323 -7.531312 11 H s - 252 6.835809 8 C px 143 6.443358 5 C px - 285 -6.307884 9 H s 207 5.832491 7 C px - - Vector 59 Occ=0.000000D+00 E= 2.965754D-01 - MO Center= -9.5D-02, -3.7D-01, 2.6D-04, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 31.176683 5 C s 251 -21.757193 8 C s - 206 -10.503366 7 C s 176 -6.330074 6 H s - 381 6.350315 14 H s 323 5.713496 11 H s - 14 -5.469140 1 O s 304 5.182893 10 H s - 59 -4.801466 2 C s 177 -4.680936 6 H s - - Vector 60 Occ=0.000000D+00 E= 2.975842D-01 - MO Center= 6.6D-01, -4.6D-01, -2.2D-01, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 46.417094 7 C s 251 -19.662148 8 C s - 143 -12.259099 5 C px 59 -11.580339 2 C s - 342 -9.257130 12 H s 142 -8.913141 5 C s - 361 -8.355586 13 H s 207 -7.522082 7 C px - 138 6.184983 5 C s 203 6.037651 7 C px - - Vector 61 Occ=0.000000D+00 E= 3.105154D-01 - MO Center= -1.3D-01, 1.1D-01, 2.8D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 33.703796 5 C s 59 -16.322718 2 C s - 251 -12.959217 8 C s 206 -7.574347 7 C s - 176 -6.530786 6 H s 177 -5.656430 6 H s - 143 4.236535 5 C px 113 3.968922 4 H s - 138 3.944676 5 C s 285 3.948273 9 H s - - Vector 62 Occ=0.000000D+00 E= 3.227607D-01 - MO Center= 2.4D-02, -1.2D-01, -3.4D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 12.341682 7 C s 142 -8.290782 5 C s - 59 6.948779 2 C s 144 -6.368216 5 C py - 361 -5.407959 13 H s 143 -4.201135 5 C px - 61 -3.746076 2 C py 251 -3.254614 8 C s - 138 3.058525 5 C s 285 -2.963120 9 H s - - Vector 63 Occ=0.000000D+00 E= 3.307164D-01 - MO Center= -1.2D-01, 8.0D-01, -4.7D-02, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 12.971319 5 C s 251 -11.335983 8 C s - 206 10.527884 7 C s 59 -8.084685 2 C s - 112 6.128932 4 H s 380 -4.870907 14 H s - 323 4.260518 11 H s 252 -3.328359 8 C px - 14 -3.152510 1 O s 138 3.027589 5 C s - - Vector 64 Occ=0.000000D+00 E= 3.378825D-01 - MO Center= -1.6D-01, 1.9D-02, -1.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 39.927401 5 C s 176 -9.173272 6 H s - 206 -7.986722 7 C s 251 -6.635309 8 C s - 59 -5.381516 2 C s 202 5.087227 7 C s - 177 -4.234013 6 H s 361 -3.911223 13 H s - 14 -3.631537 1 O s 144 -3.478766 5 C py - - Vector 65 Occ=0.000000D+00 E= 3.512335D-01 - MO Center= 9.8D-02, -3.6D-01, -1.2D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 16.709816 8 C s 206 -14.177727 7 C s - 361 6.560439 13 H s 323 -5.905641 11 H s - 362 4.206870 13 H s 59 3.613778 2 C s - 142 -3.541694 5 C s 207 3.545479 7 C px - 399 -3.428057 15 H s 14 3.126797 1 O s - - Vector 66 Occ=0.000000D+00 E= 3.543232D-01 - MO Center= -9.1D-02, 2.1D-01, 4.3D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 31.015436 7 C s 251 -25.292305 8 C s - 142 -15.925256 5 C s 143 -12.720962 5 C px - 285 6.294676 9 H s 176 5.458263 6 H s - 207 -4.962005 7 C px 304 4.904427 10 H s - 59 3.967529 2 C s 286 3.898044 9 H s - - Vector 67 Occ=0.000000D+00 E= 3.746136D-01 - MO Center= 1.9D-01, -1.2D-01, -1.9D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 -16.965124 8 C s 142 16.446558 5 C s - 145 -8.618888 5 C pz 206 -7.187070 7 C s - 138 -6.778481 5 C s 380 6.465609 14 H s - 144 -6.255622 5 C py 177 4.961671 6 H s - 176 4.764377 6 H s 342 -3.848837 12 H s - - Vector 68 Occ=0.000000D+00 E= 3.788739D-01 - MO Center= 2.0D-02, -4.7D-01, -5.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 8.790595 5 C s 206 -6.544164 7 C s - 323 -6.223853 11 H s 361 -5.622934 13 H s - 177 5.509770 6 H s 145 -4.414487 5 C pz - 342 4.344260 12 H s 250 -3.250405 8 C pz - 209 -3.222386 7 C pz 285 3.024493 9 H s - - Vector 69 Occ=0.000000D+00 E= 3.828562D-01 - MO Center= -2.3D-01, 3.6D-01, -1.6D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 23.849941 5 C s 206 -15.840349 7 C s - 143 6.582471 5 C px 14 -4.295311 1 O s - 207 4.040676 7 C px 112 4.010556 4 H s - 176 -3.405945 6 H s 16 -3.170920 1 O py - 93 -3.168742 3 H s 323 -2.971375 11 H s - - Vector 70 Occ=0.000000D+00 E= 4.035155D-01 - MO Center= 7.4D-02, -2.1D-01, 9.1D-03, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 31.367787 7 C s 142 -22.777123 5 C s - 143 -6.943350 5 C px 138 6.792176 5 C s - 207 -6.585609 7 C px 342 -5.366854 12 H s - 14 4.737182 1 O s 361 -4.704065 13 H s - 203 4.572250 7 C px 145 4.323742 5 C pz - - Vector 71 Occ=0.000000D+00 E= 4.174395D-01 - MO Center= -9.6D-02, -4.1D-01, 1.0D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 16.638722 8 C s 142 -6.281919 5 C s - 252 4.913430 8 C px 138 4.758170 5 C s - 285 -4.160142 9 H s 143 4.088064 5 C px - 144 4.039152 5 C py 206 -3.628426 7 C s - 381 -3.518004 14 H s 304 3.377068 10 H s - - Vector 72 Occ=0.000000D+00 E= 4.250213D-01 - MO Center= 2.6D-01, -2.6D-01, -3.7D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 12.490334 5 C s 14 -10.536616 1 O s - 342 -5.050468 12 H s 380 4.877899 14 H s - 251 -4.486327 8 C s 252 -4.206602 8 C px - 304 -3.965689 10 H s 208 -3.795240 7 C py - 204 -3.136398 7 C py 305 -2.917476 10 H s - - Vector 73 Occ=0.000000D+00 E= 4.311788D-01 - MO Center= -2.9D-01, -1.2D-01, -1.0D-01, r^2= 9.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 24.103726 5 C s 14 -7.601006 1 O s - 206 -7.583182 7 C s 145 -5.416340 5 C pz - 207 4.994449 7 C px 285 -4.982372 9 H s - 202 4.600507 7 C s 59 -3.984909 2 C s - 381 -3.757874 14 H s 93 3.553619 3 H s - - Vector 74 Occ=0.000000D+00 E= 4.415140D-01 - MO Center= 1.6D-02, 4.8D-01, 3.5D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 29.691325 8 C s 142 -11.283787 5 C s - 144 11.192708 5 C py 143 9.246760 5 C px - 206 -8.172977 7 C s 59 -7.218354 2 C s - 61 4.847121 2 C py 304 -4.651397 10 H s - 253 4.590433 8 C py 94 -3.785548 3 H s - - Vector 75 Occ=0.000000D+00 E= 4.813538D-01 - MO Center= 3.7D-03, -4.0D-01, 1.4D-01, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 142 14.741675 5 C s 206 -13.032515 7 C s - 59 5.689361 2 C s 55 3.817200 2 C s - 93 -3.508034 3 H s 143 3.019761 5 C px - 16 2.908789 1 O py 14 -2.678966 1 O s - 304 2.571399 10 H s 203 -2.480632 7 C px - - Vector 76 Occ=0.000000D+00 E= 4.858644D-01 - MO Center= 2.1D-01, -5.1D-01, 1.6D-01, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 251 13.716498 8 C s 142 -10.358268 5 C s - 14 5.064369 1 O s 206 -3.678229 7 C s - 342 2.909777 12 H s 140 -2.702808 5 C py - 285 -2.565406 9 H s 324 -2.497738 11 H s - 138 2.367297 5 C s 380 -2.345879 14 H s - - Vector 77 Occ=0.000000D+00 E= 5.053881D-01 - MO Center= 2.7D-01, -1.3D-02, 4.7D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 206 13.209425 7 C s 251 -7.200126 8 C s - 142 -6.760065 5 C s 59 6.455961 2 C s - 285 4.582310 9 H s 143 -3.674860 5 C px - 112 -3.545305 4 H s 399 -3.491285 15 H s - 55 3.381595 2 C s 304 -3.132582 10 H s - + + Vector 6 Occ=2.000000D+00 E=-1.151080D+00 + MO Center= 3.9D-01, -7.2D-01, -1.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.515203 1 O s 6 0.506005 1 O s + 2 -0.189709 1 O s 134 0.152538 5 C s + 51 0.147082 2 C s 1 -0.104623 1 O s + 142 -0.094702 5 C s 55 0.079324 2 C s + 33 -0.066286 1 O dyy 30 -0.065246 1 O dxx + + Vector 7 Occ=2.000000D+00 E=-8.790028D-01 + MO Center= -3.7D-02, 5.0D-01, 6.3D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.364225 5 C s 134 0.292886 5 C s + 243 0.227102 8 C s 198 0.215641 7 C s + 51 -0.155413 2 C s 247 0.131219 8 C s + 130 -0.116011 5 C s 10 -0.111830 1 O s + 55 -0.106938 2 C s 6 -0.098241 1 O s + + Vector 8 Occ=2.000000D+00 E=-7.847341D-01 + MO Center= -6.0D-01, 3.6D-01, -4.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 198 0.319074 7 C s 202 0.209069 7 C s + 243 -0.193317 8 C s 51 0.174788 2 C s + 55 0.153550 2 C s 139 -0.152305 5 C px + 194 -0.133752 7 C s 10 -0.115219 1 O s + 247 -0.114720 8 C s 135 -0.097295 5 C px + + Vector 9 Occ=2.000000D+00 E=-7.624868D-01 + MO Center= 3.9D-01, -5.3D-01, 6.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.318028 2 C s 55 0.281166 2 C s + 243 0.253385 8 C s 247 0.196122 8 C s + 10 -0.178661 1 O s 6 -0.141867 1 O s + 47 -0.129259 2 C s 239 -0.106418 8 C s + 8 -0.101493 1 O py 12 -0.077760 1 O py + + Vector 10 Occ=2.000000D+00 E=-6.615135D-01 + MO Center= -5.3D-02, 2.0D-01, 1.8D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.261669 5 C s 10 -0.205394 1 O s + 6 -0.148309 1 O s 198 -0.136686 7 C s + 243 -0.131749 8 C s 141 0.126333 5 C pz + 203 0.120316 7 C px 55 0.111571 2 C s + 130 -0.106660 5 C s 174 0.104061 6 H s + + Vector 11 Occ=2.000000D+00 E=-5.681981D-01 + MO Center= -4.0D-03, -3.3D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.201637 1 O py 12 0.195734 1 O py + 137 -0.159884 5 C pz 4 0.138597 1 O py + 55 0.133606 2 C s 133 -0.120690 5 C pz + 202 -0.119659 7 C s 141 -0.117677 5 C pz + 53 -0.107123 2 C py 52 -0.106445 2 C px + + Vector 12 Occ=2.000000D+00 E=-5.359383D-01 + MO Center= 4.1D-02, -1.9D-01, 1.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.144158 1 O pz 13 0.139267 1 O pz + 136 -0.134832 5 C py 244 0.121643 8 C px + 203 -0.120336 7 C px 92 -0.118495 3 H s + 54 0.112218 2 C pz 134 -0.112380 5 C s + 199 -0.111673 7 C px 248 0.100946 8 C px + + Vector 13 Occ=2.000000D+00 E=-5.315795D-01 + MO Center= 7.8D-02, -6.6D-01, 6.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.203088 1 O px 11 0.198935 1 O px + 138 -0.193999 5 C s 202 0.191927 7 C s + 249 -0.140327 8 C py 3 0.138775 1 O px + 135 0.115709 5 C px 52 0.110726 2 C px + 53 -0.107368 2 C py 398 0.096351 15 H s + + Vector 14 Occ=2.000000D+00 E=-4.929890D-01 + MO Center= 4.3D-02, -3.6D-01, 5.1D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.143809 2 C pz 398 0.122679 15 H s + 13 0.118667 1 O pz 9 0.114019 1 O pz + 50 0.107889 2 C pz 303 -0.108219 10 H s + 58 0.103870 2 C pz 142 -0.097677 5 C s + 379 -0.097728 14 H s 397 0.093509 15 H s + + Vector 15 Occ=2.000000D+00 E=-4.599934D-01 + MO Center= -6.7D-01, 9.7D-02, 2.2D-03, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 200 0.189233 7 C py 204 0.162741 7 C py + 52 -0.154723 2 C px 341 0.154300 12 H s + 196 0.139137 7 C py 142 -0.129616 5 C s + 340 0.124327 12 H s 111 0.117748 4 H s + 56 -0.117084 2 C px 48 -0.114069 2 C px + + Vector 16 Occ=2.000000D+00 E=-4.530213D-01 + MO Center= -7.0D-01, 9.1D-01, -3.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.228634 7 C pz 205 0.194280 7 C pz + 360 -0.182708 13 H s 197 0.165111 7 C pz + 359 -0.150096 13 H s 246 -0.134237 8 C pz + 250 -0.123217 8 C pz 322 0.106631 11 H s + 341 0.106586 12 H s 251 0.102125 8 C s + + Vector 17 Occ=2.000000D+00 E=-4.415666D-01 + MO Center= 5.4D-01, 1.2D+00, 6.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 284 0.204369 9 H s 245 0.169287 8 C py + 283 0.160612 9 H s 249 0.155670 8 C py + 246 0.141353 8 C pz 241 0.124234 8 C py + 8 0.116787 1 O py 12 0.115499 1 O py + 285 0.113042 9 H s 250 0.110146 8 C pz + + Vector 18 Occ=2.000000D+00 E=-4.136415D-01 + MO Center= 8.5D-02, 5.1D-01, 4.3D-02, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 248 0.188723 8 C px 244 0.178280 8 C px + 303 0.158300 10 H s 135 -0.131445 5 C px + 139 -0.130535 5 C px 240 0.128407 8 C px + 11 -0.122958 1 O px 199 0.122800 7 C px + 379 -0.120125 14 H s 302 0.117365 10 H s + + Vector 19 Occ=2.000000D+00 E=-4.065649D-01 + MO Center= 1.2D-01, -1.8D-01, 2.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.154442 5 C py 13 -0.152267 1 O pz + 142 0.141545 5 C s 9 -0.139645 1 O pz + 54 0.135025 2 C pz 249 -0.130006 8 C py + 92 -0.122244 3 H s 58 0.121371 2 C pz + 245 -0.112399 8 C py 398 0.111595 15 H s + + Vector 20 Occ=2.000000D+00 E=-3.764415D-01 + MO Center= 1.8D-01, -1.8D-01, -3.9D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.231207 1 O pz 9 0.208969 1 O pz + 140 0.204022 5 C py 11 -0.185325 1 O px + 7 -0.162242 1 O px 141 -0.160204 5 C pz + 10 -0.159402 1 O s 203 -0.159337 7 C px + 202 -0.148924 7 C s 137 -0.143876 5 C pz + + Vector 21 Occ=2.000000D+00 E=-3.276810D-01 + MO Center= 1.3D-01, -6.4D-01, -6.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.305516 1 O px 7 0.280047 1 O px + 13 0.255063 1 O pz 9 0.235757 1 O pz + 3 0.186453 1 O px 5 0.156581 1 O pz + 139 -0.152742 5 C px 206 0.131603 7 C s + 199 0.127887 7 C px 111 0.111682 4 H s + + Vector 22 Occ=0.000000D+00 E=-1.625923D-03 + MO Center= -8.0D-01, -8.6D-02, 8.8D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 5.199631 7 C s 59 3.272576 2 C s + 251 3.208123 8 C s 142 -2.859217 5 C s + 381 -1.112515 14 H s 400 -1.115676 15 H s + 343 -1.011534 12 H s 305 -0.932544 10 H s + 113 -0.862328 4 H s 177 -0.834741 6 H s + + Vector 23 Occ=0.000000D+00 E= 1.198189D-02 + MO Center= -1.2D-01, -3.5D-02, 3.8D-01, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -5.316069 8 C s 59 5.016824 2 C s + 113 -1.676775 4 H s 286 1.609455 9 H s + 400 -1.497219 15 H s 324 1.163961 11 H s + 94 -1.108699 3 H s 206 -0.996000 7 C s + 343 0.999642 12 H s 55 0.778414 2 C s + + Vector 24 Occ=0.000000D+00 E= 1.638408D-02 + MO Center= -7.3D-01, 3.0D-01, 4.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 9.651034 7 C s 142 -6.533228 5 C s + 251 -4.754186 8 C s 177 2.774670 6 H s + 143 2.061177 5 C px 362 -1.806790 13 H s + 144 1.723443 5 C py 381 -1.720173 14 H s + 343 -1.305515 12 H s 145 -1.196950 5 C pz + + Vector 25 Occ=0.000000D+00 E= 1.986938D-02 + MO Center= 2.8D-01, 1.7D-01, -2.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 6.735987 8 C s 142 -3.543645 5 C s + 206 -2.796497 7 C s 177 2.523627 6 H s + 94 -2.059375 3 H s 324 -1.921011 11 H s + 381 1.538012 14 H s 305 -1.441977 10 H s + 343 1.402251 12 H s 59 1.259689 2 C s + + Vector 26 Occ=0.000000D+00 E= 3.906391D-02 + MO Center= 3.0D-02, -1.0D-01, 1.3D-01, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 5.037627 5 C s 206 -4.733550 7 C s + 251 -3.250567 8 C s 94 -3.151685 3 H s + 381 2.794751 14 H s 343 -2.627454 12 H s + 305 2.420448 10 H s 286 -1.845019 9 H s + 59 1.743093 2 C s 208 1.392589 7 C py + + Vector 27 Occ=0.000000D+00 E= 4.133403D-02 + MO Center= -2.7D-01, 4.6D-01, -8.6D-02, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 12.068002 5 C s 251 -8.665623 8 C s + 59 -4.462730 2 C s 286 3.498259 9 H s + 362 -3.063078 13 H s 113 2.692299 4 H s + 177 -2.453225 6 H s 206 1.964023 7 C s + 252 1.805850 8 C px 61 -1.568979 2 C py + + Vector 28 Occ=0.000000D+00 E= 4.601855D-02 + MO Center= 6.2D-01, -2.9D-01, 8.8D-03, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 5.879301 7 C s 142 -5.252619 5 C s + 400 3.416023 15 H s 305 -3.111973 10 H s + 324 2.625911 11 H s 94 -1.901094 3 H s + 59 -1.793024 2 C s 207 1.284671 7 C px + 343 -1.150508 12 H s 381 -1.131668 14 H s + + Vector 29 Occ=0.000000D+00 E= 4.914407D-02 + MO Center= -5.2D-01, -1.7D-01, 6.2D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 13.117384 5 C s 206 -8.187295 7 C s + 177 -5.947729 6 H s 400 3.517507 15 H s + 343 3.111416 12 H s 59 -2.882105 2 C s + 305 2.462553 10 H s 381 2.320683 14 H s + 113 -2.242154 4 H s 144 -2.139770 5 C py + + Vector 30 Occ=0.000000D+00 E= 5.525069D-02 + MO Center= -3.0D-01, 7.8D-01, -8.8D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 8.252431 8 C s 206 -7.388708 7 C s + 324 -4.823664 11 H s 142 3.993239 5 C s + 59 -3.915006 2 C s 362 3.880071 13 H s + 381 -3.191403 14 H s 144 -2.573776 5 C py + 143 -2.552540 5 C px 113 2.351044 4 H s + + Vector 31 Occ=0.000000D+00 E= 7.364731D-02 + MO Center= -8.5D-01, 8.2D-02, 2.2D-01, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 8.031046 8 C s 381 -6.359566 14 H s + 113 5.621014 4 H s 343 5.222204 12 H s + 286 -4.366663 9 H s 59 -3.139363 2 C s + 142 -2.832572 5 C s 305 2.770213 10 H s + 94 -2.688468 3 H s 252 -2.670034 8 C px + + Vector 32 Occ=0.000000D+00 E= 7.776217D-02 + MO Center= 7.2D-02, -7.2D-01, 1.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 14.814061 5 C s 206 -9.882383 7 C s + 251 -6.380056 8 C s 145 -3.746003 5 C pz + 177 3.524195 6 H s 207 -2.754850 7 C px + 113 -2.728151 4 H s 94 2.598375 3 H s + 14 2.581752 1 O s 362 2.408759 13 H s + + Vector 33 Occ=0.000000D+00 E= 9.253770D-02 + MO Center= -2.2D-01, 9.8D-02, -1.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 24.539149 5 C s 251 -12.913309 8 C s + 206 -12.507058 7 C s 400 4.986386 15 H s + 144 4.957656 5 C py 252 3.442539 8 C px + 207 -3.339674 7 C px 145 -2.769024 5 C pz + 62 -2.726634 2 C pz 343 2.677072 12 H s + + Vector 34 Occ=0.000000D+00 E= 9.992344D-02 + MO Center= 2.1D-01, 1.3D-01, 1.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 9.296849 5 C s 251 -4.279430 8 C s + 253 4.125546 8 C py 208 2.646249 7 C py + 286 -2.641835 9 H s 144 -2.187282 5 C py + 60 -1.964088 2 C px 94 1.941923 3 H s + 305 1.855150 10 H s 14 -1.827075 1 O s + + Vector 35 Occ=0.000000D+00 E= 1.006924D-01 + MO Center= -1.5D-01, 1.7D-01, 5.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 11.055303 5 C s 59 -6.855346 2 C s + 362 -4.465893 13 H s 206 -4.032435 7 C s + 209 -3.884884 7 C pz 144 -3.522412 5 C py + 61 -3.238885 2 C py 324 3.090516 11 H s + 176 -2.653016 6 H s 60 2.459657 2 C px + + Vector 36 Occ=0.000000D+00 E= 1.156154D-01 + MO Center= -1.5D-01, 6.2D-01, 3.7D-02, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 20.442554 7 C s 251 -11.781426 8 C s + 143 7.426548 5 C px 144 5.413256 5 C py + 59 5.334957 2 C s 145 5.011011 5 C pz + 207 4.982066 7 C px 208 -4.511486 7 C py + 253 4.289164 8 C py 142 -3.931527 5 C s + + Vector 37 Occ=0.000000D+00 E= 1.206583D-01 + MO Center= -5.9D-02, 5.2D-01, 2.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 13.476014 7 C s 142 -7.854126 5 C s + 143 6.813420 5 C px 144 -5.104008 5 C py + 207 4.864264 7 C px 286 -4.653096 9 H s + 254 4.384278 8 C pz 113 -3.994348 4 H s + 253 3.671372 8 C py 59 -3.173125 2 C s + + Vector 38 Occ=0.000000D+00 E= 1.258224D-01 + MO Center= -7.1D-01, -9.7D-03, 1.7D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 11.236981 8 C s 59 7.929376 2 C s + 142 6.991149 5 C s 143 -4.271995 5 C px + 362 -3.705021 13 H s 305 -3.481509 10 H s + 14 -3.436518 1 O s 113 -3.279345 4 H s + 207 -2.934665 7 C px 304 -2.547456 10 H s + + Vector 39 Occ=0.000000D+00 E= 1.340542D-01 + MO Center= -1.4D-01, 2.9D-01, -1.0D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 20.523187 5 C s 251 -14.070296 8 C s + 206 -9.800616 7 C s 362 4.371411 13 H s + 113 4.173131 4 H s 59 4.120278 2 C s + 400 -4.110057 15 H s 252 3.351401 8 C px + 253 3.240927 8 C py 381 -3.146955 14 H s + + Vector 40 Occ=0.000000D+00 E= 1.384997D-01 + MO Center= 1.4D-01, -5.0D-01, 4.6D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 15.802130 2 C s 251 -11.074434 8 C s + 142 -8.217549 5 C s 113 -6.500839 4 H s + 305 3.651979 10 H s 138 -3.369421 5 C s + 286 3.249753 9 H s 400 -3.183890 15 H s + 304 2.791086 10 H s 112 -2.555188 4 H s + + Vector 41 Occ=0.000000D+00 E= 1.414146D-01 + MO Center= -3.4D-01, -4.0D-01, -9.0D-02, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 -21.646064 7 C s 142 20.045569 5 C s + 251 17.024368 8 C s 144 -10.506798 5 C py + 59 -9.413820 2 C s 61 -7.224407 2 C py + 143 -5.962563 5 C px 324 -5.367326 11 H s + 94 -5.287023 3 H s 177 -5.124623 6 H s + + Vector 42 Occ=0.000000D+00 E= 1.469107D-01 + MO Center= -4.5D-01, 4.0D-01, 6.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 15.040234 7 C s 142 -13.420536 5 C s + 177 10.882837 6 H s 145 -7.924736 5 C pz + 381 -5.706536 14 H s 251 4.981105 8 C s + 343 -4.570998 12 H s 209 4.356117 7 C pz + 113 4.299498 4 H s 400 -3.633840 15 H s + + Vector 43 Occ=0.000000D+00 E= 1.497864D-01 + MO Center= -4.9D-01, 9.9D-01, 5.1D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -14.178754 8 C s 142 14.069418 5 C s + 59 -10.981998 2 C s 206 10.426410 7 C s + 381 -5.611946 14 H s 177 -5.188273 6 H s + 343 -4.257737 12 H s 305 4.177955 10 H s + 207 -3.792047 7 C px 380 -3.558858 14 H s + + Vector 44 Occ=0.000000D+00 E= 1.591019D-01 + MO Center= 1.8D-01, -6.5D-01, 7.6D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 15.697361 7 C s 143 14.760901 5 C px + 142 -13.196276 5 C s 144 10.007325 5 C py + 94 7.900315 3 H s 59 7.561820 2 C s + 251 -7.025821 8 C s 381 -6.860402 14 H s + 208 -6.452048 7 C py 60 -5.674468 2 C px + + Vector 45 Occ=0.000000D+00 E= 1.628681D-01 + MO Center= -3.1D-01, -4.2D-01, -5.1D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 21.110620 5 C s 251 -18.693216 8 C s + 59 -15.428367 2 C s 206 6.795599 7 C s + 362 -5.551589 13 H s 252 4.233571 8 C px + 209 -4.172757 7 C pz 144 -4.006583 5 C py + 207 3.949531 7 C px 61 -3.811411 2 C py + + Vector 46 Occ=0.000000D+00 E= 1.747234D-01 + MO Center= 1.1D-01, 1.5D+00, -1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 49.671011 7 C s 142 -30.169324 5 C s + 251 -20.903306 8 C s 207 14.706539 7 C px + 143 14.565709 5 C px 252 10.732286 8 C px + 305 -9.634440 10 H s 381 7.819054 14 H s + 286 6.954058 9 H s 145 5.421008 5 C pz + + Vector 47 Occ=0.000000D+00 E= 1.799569D-01 + MO Center= -3.2D-01, 7.9D-01, 3.7D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 62.435648 8 C s 142 -51.322354 5 C s + 144 -20.318789 5 C py 59 -13.679421 2 C s + 143 -13.253332 5 C px 253 -10.992190 8 C py + 252 -10.000026 8 C px 381 -7.648688 14 H s + 145 6.964245 5 C pz 113 5.058175 4 H s + + Vector 48 Occ=0.000000D+00 E= 1.918869D-01 + MO Center= -3.0D-01, 9.9D-01, -2.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 40.029890 5 C s 206 -18.709941 7 C s + 251 -13.989534 8 C s 14 -7.537617 1 O s + 207 -5.899868 7 C px 177 -4.195905 6 H s + 253 3.855149 8 C py 285 -3.243991 9 H s + 144 3.220376 5 C py 113 2.712390 4 H s + + Vector 49 Occ=0.000000D+00 E= 2.026924D-01 + MO Center= -1.1D+00, -4.5D-01, 1.7D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 42.064505 5 C s 251 -23.473185 8 C s + 206 -23.330269 7 C s 144 6.764028 5 C py + 380 6.552207 14 H s 145 -6.417419 5 C pz + 362 4.960848 13 H s 207 -4.849450 7 C px + 59 -4.756623 2 C s 253 4.578692 8 C py + + Vector 50 Occ=0.000000D+00 E= 2.128021D-01 + MO Center= 4.3D-01, -1.3D+00, 3.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.193336 7 C s 143 8.512892 5 C px + 251 -6.873956 8 C s 142 -6.010538 5 C s + 145 4.876971 5 C pz 93 4.733856 3 H s + 399 -4.276001 15 H s 177 -3.867320 6 H s + 59 3.778055 2 C s 60 -2.943842 2 C px + + Vector 51 Occ=0.000000D+00 E= 2.182462D-01 + MO Center= 5.4D-01, 6.1D-01, -6.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 17.899825 5 C s 251 -10.307953 8 C s + 14 -6.447847 1 O s 206 -6.357505 7 C s + 304 4.433162 10 H s 253 4.334212 8 C py + 145 -4.261305 5 C pz 55 4.172837 2 C s + 59 4.182303 2 C s 286 -3.969423 9 H s + + Vector 52 Occ=0.000000D+00 E= 2.234437D-01 + MO Center= -1.9D-01, 5.8D-02, 2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -9.121781 8 C s 142 8.830888 5 C s + 144 8.022710 5 C py 206 -6.792265 7 C s + 381 -4.551810 14 H s 113 4.119951 4 H s + 207 -4.124060 7 C px 145 -4.091660 5 C pz + 304 3.717926 10 H s 285 -3.617202 9 H s + + Vector 53 Occ=0.000000D+00 E= 2.333879D-01 + MO Center= -6.7D-01, 3.6D-01, 4.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 25.938134 8 C s 144 -14.170697 5 C py + 142 -12.351987 5 C s 59 -9.047997 2 C s + 143 -7.909714 5 C px 342 5.289026 12 H s + 206 -4.368596 7 C s 253 -4.249462 8 C py + 14 -4.030929 1 O s 252 -3.605529 8 C px + + Vector 54 Occ=0.000000D+00 E= 2.397271D-01 + MO Center= -1.1D-01, -3.4D-01, 4.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 13.879372 8 C s 59 9.351481 2 C s + 143 -5.700590 5 C px 285 -5.422188 9 H s + 399 -5.228304 15 H s 93 -4.839120 3 H s + 55 4.515817 2 C s 113 -4.069388 4 H s + 380 -4.037410 14 H s 142 -3.102406 5 C s + + Vector 55 Occ=0.000000D+00 E= 2.504877D-01 + MO Center= 7.1D-02, 2.0D-01, 1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 26.540568 5 C s 206 -23.527670 7 C s + 59 -8.282041 2 C s 207 -7.777732 7 C px + 143 -7.682796 5 C px 251 -7.501221 8 C s + 304 5.847271 10 H s 112 4.631846 4 H s + 55 -4.245405 2 C s 176 -3.589394 6 H s + + Vector 56 Occ=0.000000D+00 E= 2.651320D-01 + MO Center= -5.7D-01, -2.8D-01, 2.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 24.811673 5 C s 176 -8.934443 6 H s + 144 -5.343628 5 C py 361 -4.783806 13 H s + 143 -4.572763 5 C px 251 -4.385007 8 C s + 112 -4.042827 4 H s 202 3.467183 7 C s + 55 3.354180 2 C s 206 -3.264384 7 C s + + Vector 57 Occ=0.000000D+00 E= 2.741451D-01 + MO Center= 2.6D-02, -2.9D-02, 1.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 17.858554 8 C s 206 -9.143819 7 C s + 59 -8.642627 2 C s 142 5.778672 5 C s + 138 5.122141 5 C s 285 -4.453503 9 H s + 399 4.266714 15 H s 304 -3.791575 10 H s + 144 -3.623687 5 C py 112 3.269637 4 H s + + Vector 58 Occ=0.000000D+00 E= 2.820382D-01 + MO Center= 1.4D-01, 2.4D-01, -3.6D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 31.531525 8 C s 206 -22.363459 7 C s + 59 -18.483716 2 C s 142 12.104217 5 C s + 144 -9.391235 5 C py 323 -7.554173 11 H s + 252 -6.815473 8 C px 143 -6.441641 5 C px + 285 -6.305878 9 H s 207 -5.837398 7 C px + + Vector 59 Occ=0.000000D+00 E= 2.962104D-01 + MO Center= 4.8D-02, 3.5D-01, 3.7D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 31.824272 5 C s 251 -20.167771 8 C s + 206 -14.052042 7 C s 381 6.549148 14 H s + 176 -6.477678 6 H s 323 5.723361 11 H s + 14 -5.388833 1 O s 304 5.261927 10 H s + 177 -4.803660 6 H s 380 4.723451 14 H s + + Vector 60 Occ=0.000000D+00 E= 2.971433D-01 + MO Center= -6.2D-01, 4.7D-01, -2.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 45.545717 7 C s 251 -21.361930 8 C s + 143 12.289432 5 C px 59 -11.973966 2 C s + 342 -9.049007 12 H s 361 -8.420504 13 H s + 207 7.720936 7 C px 142 -6.360074 5 C s + 138 6.170357 5 C s 203 -5.821497 7 C px + + Vector 61 Occ=0.000000D+00 E= 3.102680D-01 + MO Center= 1.3D-01, -1.0D-01, 2.8D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 33.520025 5 C s 59 -16.209847 2 C s + 251 -12.799361 8 C s 206 -7.581555 7 C s + 176 -6.514700 6 H s 177 -5.642475 6 H s + 143 -4.247738 5 C px 113 3.973047 4 H s + 138 3.942038 5 C s 285 3.931704 9 H s + + Vector 62 Occ=0.000000D+00 E= 3.224662D-01 + MO Center= -2.1D-02, 1.1D-01, -3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.351330 7 C s 142 -8.298904 5 C s + 59 6.962170 2 C s 144 6.367982 5 C py + 361 -5.416293 13 H s 143 4.198821 5 C px + 61 3.745757 2 C py 251 -3.210971 8 C s + 138 3.058584 5 C s 285 -2.963871 9 H s + + Vector 63 Occ=0.000000D+00 E= 3.303938D-01 + MO Center= 1.2D-01, -7.8D-01, -4.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 13.169910 5 C s 251 -11.354662 8 C s + 206 10.448665 7 C s 59 -8.118346 2 C s + 112 6.101801 4 H s 380 -4.903875 14 H s + 323 4.252204 11 H s 252 3.331597 8 C px + 14 -3.178452 1 O s 138 3.002101 5 C s + + Vector 64 Occ=0.000000D+00 E= 3.375626D-01 + MO Center= 1.6D-01, -2.8D-02, -1.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 39.961538 5 C s 176 -9.183998 6 H s + 206 -8.107997 7 C s 251 -6.632930 8 C s + 59 -5.334222 2 C s 202 5.100070 7 C s + 177 -4.230193 6 H s 361 -3.902993 13 H s + 14 -3.650592 1 O s 144 3.470765 5 C py + + Vector 65 Occ=0.000000D+00 E= 3.509412D-01 + MO Center= -1.0D-01, 3.7D-01, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 16.718961 8 C s 206 -14.167465 7 C s + 361 6.557895 13 H s 323 -5.908099 11 H s + 362 4.205174 13 H s 59 3.604804 2 C s + 207 -3.541897 7 C px 142 -3.481341 5 C s + 399 -3.410739 15 H s 324 -3.143358 11 H s + + Vector 66 Occ=0.000000D+00 E= 3.540388D-01 + MO Center= 9.1D-02, -2.1D-01, 4.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 31.009312 7 C s 251 -25.290608 8 C s + 142 -15.933413 5 C s 143 12.714453 5 C px + 285 6.288703 9 H s 176 5.468418 6 H s + 207 4.952190 7 C px 304 4.916969 10 H s + 59 3.980864 2 C s 286 3.895466 9 H s + + Vector 67 Occ=0.000000D+00 E= 3.743451D-01 + MO Center= -1.9D-01, 1.2D-01, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -16.923692 8 C s 142 16.779320 5 C s + 145 -8.664209 5 C pz 206 -7.456159 7 C s + 138 -6.808504 5 C s 380 6.491866 14 H s + 144 6.257791 5 C py 177 4.983494 6 H s + 176 4.734673 6 H s 342 -3.820902 12 H s + + Vector 68 Occ=0.000000D+00 E= 3.785074D-01 + MO Center= -1.9D-02, 4.6D-01, -5.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 8.575577 5 C s 206 -6.473641 7 C s + 323 -6.238750 11 H s 361 -5.593552 13 H s + 177 5.458051 6 H s 342 4.384583 12 H s + 145 -4.326305 5 C pz 250 -3.252911 8 C pz + 209 -3.221133 7 C pz 285 3.012618 9 H s + + Vector 69 Occ=0.000000D+00 E= 3.826507D-01 + MO Center= 2.3D-01, -3.6D-01, -1.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 23.779673 5 C s 206 -15.864593 7 C s + 143 -6.612388 5 C px 14 -4.343290 1 O s + 207 -4.044916 7 C px 112 4.009865 4 H s + 176 -3.438298 6 H s 16 3.187271 1 O py + 93 -3.142384 3 H s 323 -2.999006 11 H s + + Vector 70 Occ=0.000000D+00 E= 4.032979D-01 + MO Center= -7.4D-02, 2.1D-01, 9.7D-03, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 31.264216 7 C s 142 -22.693181 5 C s + 143 6.912668 5 C px 138 6.771248 5 C s + 207 6.574774 7 C px 342 -5.373533 12 H s + 14 4.743892 1 O s 361 -4.702740 13 H s + 203 -4.562389 7 C px 145 4.299411 5 C pz + + Vector 71 Occ=0.000000D+00 E= 4.173218D-01 + MO Center= 9.9D-02, 4.1D-01, 1.0D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 16.644338 8 C s 142 -6.406063 5 C s + 252 -4.924568 8 C px 138 4.767232 5 C s + 285 -4.161315 9 H s 143 -4.052137 5 C px + 144 -4.038696 5 C py 381 -3.522637 14 H s + 206 -3.503979 7 C s 304 3.391443 10 H s + + Vector 72 Occ=0.000000D+00 E= 4.247969D-01 + MO Center= -2.6D-01, 2.5D-01, -3.7D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 12.549135 5 C s 14 -10.596688 1 O s + 342 -5.035011 12 H s 380 4.841376 14 H s + 251 -4.280348 8 C s 252 4.143947 8 C px + 304 -3.938063 10 H s 208 3.765142 7 C py + 204 3.124872 7 C py 305 -2.901532 10 H s + + Vector 73 Occ=0.000000D+00 E= 4.309848D-01 + MO Center= 2.9D-01, 1.2D-01, -9.5D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 24.053407 5 C s 14 -7.546312 1 O s + 206 -7.504784 7 C s 145 -5.402225 5 C pz + 207 -4.978679 7 C px 285 -4.959312 9 H s + 202 4.612552 7 C s 59 -3.952347 2 C s + 381 -3.755315 14 H s 93 3.556986 3 H s + + Vector 74 Occ=0.000000D+00 E= 4.413403D-01 + MO Center= -1.5D-02, -4.8D-01, 3.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 29.677573 8 C s 142 -11.173807 5 C s + 144 -11.177607 5 C py 143 -9.238044 5 C px + 206 -8.228058 7 C s 59 -7.232430 2 C s + 61 -4.836982 2 C py 304 -4.640920 10 H s + 253 -4.577608 8 C py 94 -3.774692 3 H s + + Vector 75 Occ=0.000000D+00 E= 4.812417D-01 + MO Center= -4.1D-03, 4.0D-01, 1.4D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 14.766154 5 C s 206 -13.013446 7 C s + 59 5.692591 2 C s 55 3.833331 2 C s + 93 -3.511655 3 H s 143 -3.008111 5 C px + 16 -2.909327 1 O py 14 -2.692179 1 O s + 304 2.570915 10 H s 203 2.487292 7 C px + + Vector 76 Occ=0.000000D+00 E= 4.857779D-01 + MO Center= -2.1D-01, 5.1D-01, 1.6D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 13.683580 8 C s 142 -10.284455 5 C s + 14 5.043343 1 O s 206 -3.700845 7 C s + 342 2.912642 12 H s 140 2.700946 5 C py + 285 -2.573245 9 H s 324 -2.498575 11 H s + 138 2.373685 5 C s 202 -2.329899 7 C s + + Vector 77 Occ=0.000000D+00 E= 5.052770D-01 + MO Center= -2.7D-01, 1.3D-02, 4.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 13.180595 7 C s 251 -7.186005 8 C s + 142 -6.758774 5 C s 59 6.497290 2 C s + 285 4.578408 9 H s 143 3.666736 5 C px + 112 -3.561697 4 H s 399 -3.517470 15 H s + 55 3.417763 2 C s 304 -3.132614 10 H s + + Vector 78 Occ=0.000000D+00 E= 5.123858D-01 + MO Center= -5.8D-01, -1.4D-01, 2.2D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 14.720611 5 C s 59 -8.031326 2 C s + 251 -6.986773 8 C s 138 -5.294098 5 C s + 176 -4.528457 6 H s 399 4.090306 15 H s + 55 -3.472172 2 C s 140 -3.480989 5 C py + 206 -3.431772 7 C s 342 -3.439305 12 H s + + Vector 79 Occ=0.000000D+00 E= 5.192641D-01 + MO Center= -1.2D-01, 4.4D-02, 1.7D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.315693 5 C s 251 9.001081 8 C s + 14 -7.446243 1 O s 176 -5.315712 6 H s + 55 5.075120 2 C s 203 -4.523903 7 C px + 285 -4.299737 9 H s 93 -4.127532 3 H s + 380 -4.086928 14 H s 140 4.020056 5 C py + + Vector 80 Occ=0.000000D+00 E= 5.293324D-01 + MO Center= -1.5D-01, -5.1D-01, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 15.652963 2 C s 55 11.725502 2 C s + 112 -9.002482 4 H s 399 -7.702836 15 H s + 144 4.800843 5 C py 251 -4.214344 8 C s + 14 -3.904269 1 O s 285 -3.617533 9 H s + 93 -3.440354 3 H s 247 2.877313 8 C s + + Vector 81 Occ=0.000000D+00 E= 5.336576D-01 + MO Center= 5.3D-01, 5.1D-01, 3.3D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 14.748260 8 C s 142 -11.761026 5 C s + 304 -5.499862 10 H s 138 5.339891 5 C s + 59 -4.678255 2 C s 55 -4.433552 2 C s + 144 -4.402037 5 C py 176 4.372557 6 H s + 141 -4.058206 5 C pz 112 3.563464 4 H s + + Vector 82 Occ=0.000000D+00 E= 5.449257D-01 + MO Center= -4.0D-02, -7.8D-01, 2.1D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 30.020408 5 C s 206 -21.297365 7 C s + 380 5.728153 14 H s 361 5.062100 13 H s + 176 -4.849390 6 H s 59 -4.739955 2 C s + 177 -4.078093 6 H s 203 4.039653 7 C px + 251 -3.994932 8 C s 112 3.413096 4 H s + + Vector 83 Occ=0.000000D+00 E= 5.504524D-01 + MO Center= -5.5D-01, -9.5D-02, 7.9D-03, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 13.120882 5 C s 251 -11.458022 8 C s + 361 -6.569766 13 H s 202 4.781348 7 C s + 59 4.324416 2 C s 138 4.264617 5 C s + 342 -4.093220 12 H s 206 4.015984 7 C s + 176 -3.978609 6 H s 55 3.183160 2 C s + + Vector 84 Occ=0.000000D+00 E= 5.539785D-01 + MO Center= -2.1D-01, -4.8D-01, 2.1D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 23.737922 5 C s 206 -17.659178 7 C s + 176 -8.587896 6 H s 59 -7.677112 2 C s + 380 4.606139 14 H s 141 4.395598 5 C pz + 93 4.204286 3 H s 202 -3.979616 7 C s + 55 -3.177048 2 C s 399 3.167976 15 H s + + Vector 85 Occ=0.000000D+00 E= 5.613344D-01 + MO Center= -1.0D-04, 3.1D-01, 3.6D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 15.824402 5 C s 251 -11.526673 8 C s + 93 6.422528 3 H s 55 -6.241026 2 C s + 144 5.437590 5 C py 59 -4.830135 2 C s + 138 4.692238 5 C s 140 3.946577 5 C py + 285 -3.751978 9 H s 203 -3.157227 7 C px + + Vector 86 Occ=0.000000D+00 E= 5.649647D-01 + MO Center= -3.8D-01, 7.0D-01, 1.9D-02, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 21.200792 5 C s 206 -9.916255 7 C s + 251 -8.371718 8 C s 14 -4.197004 1 O s + 253 3.350018 8 C py 138 3.305186 5 C s + 202 -3.123049 7 C s 248 2.746593 8 C px + 286 -2.711726 9 H s 176 -2.545145 6 H s + + Vector 87 Occ=0.000000D+00 E= 5.718337D-01 + MO Center= 6.8D-02, 1.1D+00, -2.0D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 19.973183 8 C s 138 11.562827 5 C s + 323 -9.331266 11 H s 206 -7.821853 7 C s + 285 -7.111709 9 H s 249 6.446374 8 C py + 247 5.529620 8 C s 59 -5.242549 2 C s + 304 -4.539416 10 H s 55 -3.869682 2 C s + + Vector 88 Occ=0.000000D+00 E= 5.751803D-01 + MO Center= -3.6D-01, 2.8D-01, 3.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 -25.462550 7 C s 142 24.287600 5 C s + 176 -7.430358 6 H s 138 -7.136464 5 C s + 342 7.100904 12 H s 203 6.973789 7 C px + 143 -6.462537 5 C px 144 -5.492065 5 C py + 380 5.215031 14 H s 251 5.130136 8 C s + + Vector 89 Occ=0.000000D+00 E= 5.839574D-01 + MO Center= -1.8D-01, -9.9D-01, 3.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 5.719653 7 C s 251 -4.574298 8 C s + 138 3.742258 5 C s 361 -3.693211 13 H s + 14 -3.594494 1 O s 59 -3.607503 2 C s + 205 -3.524339 7 C pz 323 3.409820 11 H s + 113 3.298296 4 H s 399 2.889328 15 H s + + Vector 90 Occ=0.000000D+00 E= 5.878490D-01 + MO Center= -1.5D-01, 2.3D-01, 3.9D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 47.637125 5 C s 206 -22.228712 7 C s + 251 -18.489394 8 C s 176 -11.607454 6 H s + 59 -7.214836 2 C s 203 7.207915 7 C px + 138 -6.567773 5 C s 141 6.250270 5 C pz + 14 -5.970531 1 O s 143 -5.816495 5 C px + + Vector 91 Occ=0.000000D+00 E= 5.936971D-01 + MO Center= -5.0D-01, -4.3D-01, 2.9D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 16.401732 7 C s 138 12.783318 5 C s + 251 -10.504728 8 C s 361 -7.696208 13 H s + 203 -7.139818 7 C px 342 -7.005499 12 H s + 142 6.681670 5 C s 59 -5.058204 2 C s + 247 -5.008758 8 C s 14 -4.733518 1 O s + + Vector 92 Occ=0.000000D+00 E= 5.957078D-01 + MO Center= -1.6D-01, 2.7D-01, -6.7D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 29.039385 5 C s 251 -12.443812 8 C s + 59 -9.926381 2 C s 138 8.343173 5 C s + 55 -7.650656 2 C s 176 -6.560660 6 H s + 342 -4.946877 12 H s 399 4.337463 15 H s + 206 -3.928514 7 C s 323 -3.932435 11 H s + + Vector 93 Occ=0.000000D+00 E= 6.177815D-01 + MO Center= 1.5D-01, 2.2D-01, -8.5D-02, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 8.755482 8 C s 138 -5.481440 5 C s + 142 5.150656 5 C s 14 -4.983051 1 O s + 59 -4.854940 2 C s 144 -4.151068 5 C py + 206 -3.636270 7 C s 323 -2.924527 11 H s + 16 -2.723667 1 O py 176 -2.683650 6 H s + + Vector 94 Occ=0.000000D+00 E= 6.241312D-01 + MO Center= -2.1D-01, -1.9D-01, 7.0D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 14.532791 7 C s 55 -5.371581 2 C s + 59 -5.392875 2 C s 361 -4.829673 13 H s + 207 4.414961 7 C px 251 -4.331867 8 C s + 143 4.138756 5 C px 176 -3.577508 6 H s + 271 -2.887576 8 C dyz 112 2.788003 4 H s + + Vector 95 Occ=0.000000D+00 E= 6.311193D-01 + MO Center= -3.5D-01, 5.0D-01, -1.8D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 29.766980 7 C s 251 -25.908534 8 C s + 142 -11.903207 5 C s 143 11.507805 5 C px + 144 8.298325 5 C py 361 -6.365940 13 H s + 207 6.186433 7 C px 342 -5.866100 12 H s + 323 5.291825 11 H s 138 -5.200189 5 C s + + Vector 96 Occ=0.000000D+00 E= 6.550086D-01 + MO Center= 2.5D-01, 7.1D-01, -4.9D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 17.863563 8 C s 202 6.325870 7 C s + 144 -5.791925 5 C py 138 -5.744127 5 C s + 59 -5.294760 2 C s 247 5.131356 8 C s + 323 -4.243184 11 H s 143 -3.741229 5 C px + 304 -3.693426 10 H s 380 -3.589066 14 H s + + Vector 97 Occ=0.000000D+00 E= 6.591804D-01 + MO Center= -2.3D-01, 1.5D-01, -9.6D-03, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 16.430293 7 C s 142 -13.365722 5 C s + 251 10.106975 8 C s 202 8.729890 7 C s + 247 8.413625 8 C s 380 -5.179250 14 H s + 138 -5.141856 5 C s 59 -4.105526 2 C s + 361 -4.037019 13 H s 304 -3.939801 10 H s + + Vector 98 Occ=0.000000D+00 E= 6.927593D-01 + MO Center= -1.0D-01, -4.5D-01, 7.9D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.883851 1 O s 142 -7.460745 5 C s + 176 5.005752 6 H s 141 -4.332649 5 C pz + 342 -3.801161 12 H s 361 3.644437 13 H s + 205 3.421840 7 C pz 204 3.126755 7 C py + 144 2.671991 5 C py 209 2.470548 7 C pz + + Vector 99 Occ=0.000000D+00 E= 7.017023D-01 + MO Center= 1.5D-01, 1.6D-01, 2.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 10.275479 7 C s 138 -7.689319 5 C s + 251 -6.600450 8 C s 14 6.377905 1 O s + 202 5.656901 7 C s 249 -5.276109 8 C py + 285 4.447225 9 H s 16 -3.904031 1 O py + 143 3.373585 5 C px 304 -3.044500 10 H s + + Vector 100 Occ=0.000000D+00 E= 7.078290D-01 + MO Center= 3.0D-01, 2.7D-01, 8.1D-03, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.390931 1 O py 251 -4.268690 8 C s + 140 4.012824 5 C py 142 -3.800905 5 C s + 247 -3.703160 8 C s 59 3.626342 2 C s + 139 -3.532986 5 C px 206 2.959810 7 C s + 203 -2.766907 7 C px 138 2.726728 5 C s + + Vector 101 Occ=0.000000D+00 E= 7.253004D-01 + MO Center= -2.8D-01, 1.5D-02, 2.4D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -15.167252 8 C s 142 14.077564 5 C s + 138 8.893182 5 C s 14 -8.722111 1 O s + 247 -5.558597 8 C s 202 -4.713323 7 C s + 59 -4.414873 2 C s 161 4.198640 5 C dyy + 399 3.849515 15 H s 55 -3.780224 2 C s + + Vector 102 Occ=0.000000D+00 E= 7.445797D-01 + MO Center= -4.3D-02, 6.5D-01, -4.2D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 12.341267 8 C s 206 -9.457196 7 C s + 14 6.914091 1 O s 143 -5.921599 5 C px + 223 3.863827 7 C dxy 253 -2.853799 8 C py + 203 2.760376 7 C px 207 -2.605290 7 C px + 77 -2.455060 2 C dxz 159 2.406922 5 C dxy + + Vector 103 Occ=0.000000D+00 E= 7.545775D-01 + MO Center= -3.6D-01, 3.6D-01, 2.0D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 4.107029 7 C py 361 -3.666271 13 H s + 176 -3.609158 6 H s 248 -3.542984 8 C px + 250 -3.375054 8 C pz 380 2.996491 14 H s + 162 2.919381 5 C dyz 141 2.858728 5 C pz + 205 -2.832129 7 C pz 206 2.839869 7 C s + + Vector 104 Occ=0.000000D+00 E= 7.631091D-01 + MO Center= -1.5D-01, -2.6D-01, 1.5D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.174797 5 C s 202 -4.643760 7 C s + 55 -3.899729 2 C s 59 -3.668157 2 C s + 176 3.482026 6 H s 77 3.440425 2 C dxz + 16 -3.401983 1 O py 57 -3.164546 2 C py + 162 2.996860 5 C dyz 140 2.964686 5 C py + + Vector 105 Occ=0.000000D+00 E= 7.732291D-01 + MO Center= 2.7D-01, 6.6D-02, 1.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 7.700011 7 C s 251 -5.178379 8 C s + 142 -4.247830 5 C s 250 -4.175130 8 C pz + 285 4.154672 9 H s 138 4.005999 5 C s + 399 3.350369 15 H s 247 -3.297472 8 C s + 58 -3.232394 2 C pz 143 2.869763 5 C px + + Vector 106 Occ=0.000000D+00 E= 7.810430D-01 + MO Center= 1.7D-01, -4.5D-01, -2.0D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.552062 5 C s 206 13.938034 7 C s + 202 -8.948257 7 C s 247 -7.918126 8 C s + 203 -7.265076 7 C px 59 -6.567187 2 C s + 142 -6.555256 5 C s 285 5.728611 9 H s + 16 -5.536778 1 O py 158 5.268109 5 C dxx + + Vector 107 Occ=0.000000D+00 E= 7.928959D-01 + MO Center= -1.1D-01, -2.8D-01, 1.5D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 16.683575 8 C s 206 -13.626838 7 C s + 140 7.494179 5 C py 138 7.304166 5 C s + 14 6.756750 1 O s 202 -6.318003 7 C s + 143 -5.510795 5 C px 112 -5.340110 4 H s + 248 4.740783 8 C px 56 -4.621153 2 C px + + Vector 108 Occ=0.000000D+00 E= 7.953011D-01 + MO Center= -3.7D-01, -3.1D-01, -5.5D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.938329 7 C s 361 -4.763580 13 H s + 323 3.823560 11 H s 251 -3.644060 8 C s + 77 3.532063 2 C dxz 143 3.381807 5 C px + 112 -3.346429 4 H s 224 -3.324170 7 C dxz + 14 -3.298078 1 O s 138 3.180677 5 C s + + Vector 109 Occ=0.000000D+00 E= 8.079594D-01 + MO Center= 2.3D-01, -2.4D-01, 5.5D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 22.935717 5 C s 203 -11.541585 7 C px + 202 -10.971899 7 C s 247 -10.762680 8 C s + 140 9.431137 5 C py 206 6.912897 7 C s + 139 -5.898901 5 C px 380 -5.024970 14 H s + 251 -4.979252 8 C s 176 -4.881467 6 H s + + Vector 110 Occ=0.000000D+00 E= 8.281784D-01 + MO Center= -3.7D-02, 9.7D-02, 5.6D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 6.249435 8 C s 269 6.000121 8 C dxz + 224 -4.816012 7 C dxz 142 -3.958861 5 C s + 361 3.941227 13 H s 271 3.788453 8 C dyz + 55 -3.472275 2 C s 141 3.398432 5 C pz + 206 -3.231565 7 C s 268 3.235531 8 C dxy + + Vector 111 Occ=0.000000D+00 E= 8.419382D-01 + MO Center= 2.2D-01, 7.5D-01, -7.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 4.894912 8 C dyz 14 4.795870 1 O s + 142 4.441408 5 C s 226 3.608633 7 C dyz + 141 3.436467 5 C pz 176 -3.346528 6 H s + 399 -3.256501 15 H s 58 3.025980 2 C pz + 206 -2.982836 7 C s 77 2.917618 2 C dxz + + Vector 112 Occ=0.000000D+00 E= 8.608647D-01 + MO Center= -1.3D-01, -6.2D-03, -7.7D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.530545 5 C s 251 8.480703 8 C s + 176 -6.380385 6 H s 140 -6.153888 5 C py + 59 -5.782170 2 C s 380 -5.174992 14 H s + 162 4.789268 5 C dyz 144 -4.329752 5 C py + 223 4.349135 7 C dxy 247 4.077889 8 C s + + Vector 113 Occ=0.000000D+00 E= 8.633454D-01 + MO Center= 2.6D-02, -2.1D-01, -1.1D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 7.512412 5 C s 57 5.915088 2 C py + 251 -4.323586 8 C s 93 3.773050 3 H s + 206 -3.631393 7 C s 223 3.644191 7 C dxy + 14 -3.505983 1 O s 250 -3.309758 8 C pz + 342 3.299232 12 H s 145 -3.282035 5 C pz + + Vector 114 Occ=0.000000D+00 E= 8.635260D-01 + MO Center= -5.2D-01, -2.7D-01, 1.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 6.405515 5 C s 205 5.685306 7 C pz + 176 -4.996771 6 H s 14 -4.886521 1 O s + 55 4.676725 2 C s 342 -4.654758 12 H s + 58 -4.058703 2 C pz 361 3.947867 13 H s + 77 3.513798 2 C dxz 56 3.183050 2 C px + + Vector 115 Occ=0.000000D+00 E= 8.871544D-01 + MO Center= -1.1D-01, 2.9D-01, 7.8D-02, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 -9.159084 7 C s 160 8.727025 5 C dxz + 271 7.807663 8 C dyz 159 7.311269 5 C dxy + 138 7.189676 5 C s 204 6.387654 7 C py + 162 5.353809 5 C dyz 380 5.119711 14 H s + 206 -4.985099 7 C s 247 -4.930130 8 C s + + Vector 116 Occ=0.000000D+00 E= 8.942035D-01 + MO Center= 1.2D-01, -2.9D-01, 1.2D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 13.202060 5 C s 202 -12.720283 7 C s + 140 9.172019 5 C py 247 -8.315537 8 C s + 55 6.804489 2 C s 93 -5.543542 3 H s + 203 -5.035262 7 C px 142 -4.521874 5 C s + 248 4.494746 8 C px 139 -4.294596 5 C px + + Vector 117 Occ=0.000000D+00 E= 9.034940D-01 + MO Center= -2.8D-01, 2.9D-01, -6.3D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 10.736152 5 C s 14 -5.824980 1 O s + 140 -5.538122 5 C py 247 5.462595 8 C s + 112 5.373974 4 H s 206 -5.211685 7 C s + 162 5.139204 5 C dyz 202 5.092449 7 C s + 138 -4.894026 5 C s 56 4.167251 2 C px + + Vector 118 Occ=0.000000D+00 E= 9.068461D-01 + MO Center= 4.0D-02, -5.6D-01, 3.6D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 18.784810 5 C s 202 -8.510789 7 C s + 160 -7.907490 5 C dxz 205 -6.009453 7 C pz + 158 5.613511 5 C dxx 270 -5.222530 8 C dyy + 399 5.126490 15 H s 176 -4.430102 6 H s + 304 -4.447420 10 H s 224 -4.166435 7 C dxz + + Vector 119 Occ=0.000000D+00 E= 9.189605D-01 + MO Center= -6.7D-01, 7.9D-01, -1.7D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 248 6.834278 8 C px 138 6.389332 5 C s + 142 -6.219294 5 C s 226 -6.105781 7 C dyz + 380 4.719483 14 H s 223 -4.178917 7 C dxy + 304 -3.562254 10 H s 159 -3.526983 5 C dxy + 206 3.516244 7 C s 162 -3.374922 5 C dyz + + Vector 120 Occ=0.000000D+00 E= 9.325062D-01 + MO Center= -3.3D-01, 4.6D-01, -2.0D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -13.111995 8 C s 142 12.104607 5 C s + 55 -6.287966 2 C s 206 5.845992 7 C s + 269 5.724102 8 C dxz 143 5.193858 5 C px + 140 -4.839568 5 C py 226 4.316902 7 C dyz + 342 -4.139606 12 H s 93 4.032627 3 H s + + Vector 121 Occ=0.000000D+00 E= 9.440653D-01 + MO Center= -2.2D-01, 1.1D-01, 4.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.563111 5 C s 160 5.298188 5 C dxz + 361 4.949411 13 H s 251 -4.907962 8 C s + 247 -4.154707 8 C s 304 3.625424 10 H s + 112 -3.161333 4 H s 285 3.168453 9 H s + 250 -3.112510 8 C pz 205 2.878835 7 C pz + + Vector 122 Occ=0.000000D+00 E= 9.626077D-01 + MO Center= -1.3D-01, 3.4D-01, -2.3D-03, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.406151 5 C s 142 -16.923403 5 C s + 202 -15.555756 7 C s 251 12.428812 8 C s + 140 11.450132 5 C py 247 -10.119956 8 C s + 203 -9.594010 7 C px 14 8.402356 1 O s + 249 7.637873 8 C py 342 6.741712 12 H s + + Vector 123 Occ=0.000000D+00 E= 9.821159D-01 + MO Center= -3.9D-01, -3.8D-01, 2.2D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 21.118230 5 C s 202 -18.976642 7 C s + 247 -16.379041 8 C s 140 12.964974 5 C py + 55 -11.672613 2 C s 203 -10.728313 7 C px + 251 -6.942982 8 C s 399 6.930584 15 H s + 139 -6.745438 5 C px 59 -6.694411 2 C s + + Vector 124 Occ=0.000000D+00 E= 9.955668D-01 + MO Center= -3.4D-02, 6.8D-01, -9.2D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 41.975596 5 C s 202 -32.934110 7 C s + 142 28.410963 5 C s 247 -24.243272 8 C s + 206 -23.822363 7 C s 203 -10.359465 7 C px + 249 9.993568 8 C py 140 9.216386 5 C py + 158 7.234484 5 C dxx 251 -7.174319 8 C s + + Vector 125 Occ=0.000000D+00 E= 1.001519D+00 + MO Center= 1.8D-01, -3.2D-01, 1.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 26.565369 5 C s 142 14.719865 5 C s + 55 12.600994 2 C s 203 -8.372348 7 C px + 206 -7.896422 7 C s 93 -7.822734 3 H s + 202 -7.083799 7 C s 176 -6.773124 6 H s + 14 -6.363749 1 O s 285 -6.300255 9 H s + + Vector 126 Occ=0.000000D+00 E= 1.013337D+00 + MO Center= -3.2D-01, 9.9D-02, -3.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 31.790284 5 C s 202 -26.257910 7 C s + 206 -16.238161 7 C s 247 -14.292087 8 C s + 142 11.949880 5 C s 249 10.590097 8 C py + 55 10.378465 2 C s 380 7.620811 14 H s + 141 -7.103502 5 C pz 160 -6.764254 5 C dxz + + Vector 127 Occ=0.000000D+00 E= 1.018891D+00 + MO Center= 3.2D-01, 7.6D-01, 3.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 20.871307 5 C s 247 -15.957873 8 C s + 251 -15.774384 8 C s 142 12.812956 5 C s + 202 -11.737813 7 C s 203 -8.465599 7 C px + 55 8.412064 2 C s 285 7.795270 9 H s + 140 7.345145 5 C py 176 -7.367413 6 H s + + Vector 128 Occ=0.000000D+00 E= 1.025672D+00 + MO Center= -1.1D-01, 5.9D-01, -2.1D-01, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 21.813760 5 C s 142 11.124225 5 C s + 141 -9.662155 5 C pz 203 -8.072599 7 C px + 251 -7.806463 8 C s 361 -7.146931 13 H s + 55 -7.086833 2 C s 206 6.205667 7 C s + 140 -6.118295 5 C py 176 -5.102607 6 H s + + Vector 129 Occ=0.000000D+00 E= 1.041719D+00 + MO Center= -3.7D-01, 4.6D-01, -3.3D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 17.276325 7 C s 138 -12.335866 5 C s + 142 12.371027 5 C s 247 11.450311 8 C s + 140 -9.309064 5 C py 158 -6.140875 5 C dxx + 59 -5.318740 2 C s 161 -5.226183 5 C dyy + 203 5.191010 7 C px 248 -4.970030 8 C px + + Vector 130 Occ=0.000000D+00 E= 1.046306D+00 + MO Center= 5.5D-01, 8.0D-01, 2.1D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 36.257597 5 C s 140 16.381375 5 C py + 251 15.524068 8 C s 202 -15.386005 7 C s + 249 15.065974 8 C py 203 -14.042990 7 C px + 142 -13.434326 5 C s 248 10.039239 8 C px + 271 9.075115 8 C dyz 160 9.010714 5 C dxz + + Vector 131 Occ=0.000000D+00 E= 1.061838D+00 + MO Center= -2.5D-02, 3.0D-01, 6.1D-02, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 25.902978 8 C s 206 -20.899877 7 C s + 55 -14.569760 2 C s 247 10.586955 8 C s + 59 -10.508538 2 C s 304 -8.133491 10 H s + 142 7.955003 5 C s 143 -7.396107 5 C px + 138 7.277717 5 C s 323 -7.312117 11 H s + + Vector 132 Occ=0.000000D+00 E= 1.071934D+00 + MO Center= -2.9D-01, 2.3D-01, 2.6D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 17.829315 5 C s 251 -11.436302 8 C s + 205 -9.778202 7 C pz 138 8.651770 5 C s + 224 -8.561678 7 C dxz 141 8.436364 5 C pz + 139 -8.322748 5 C px 59 -7.782252 2 C s + 247 -7.713841 8 C s 160 -7.116151 5 C dxz + + Vector 133 Occ=0.000000D+00 E= 1.081240D+00 + MO Center= -3.7D-01, 1.3D-01, 3.6D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 22.926809 7 C s 202 18.521265 7 C s + 142 -16.292101 5 C s 138 -14.087328 5 C s + 159 -10.319694 5 C dxy 251 -9.618417 8 C s + 160 -8.828608 5 C dxz 247 7.782414 8 C s + 224 -7.707232 7 C dxz 248 -7.649832 8 C px + + Vector 134 Occ=0.000000D+00 E= 1.086400D+00 + MO Center= -1.4D-01, 2.4D-01, 2.5D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 38.083850 5 C s 142 -33.826847 5 C s + 206 22.822947 7 C s 203 -20.010940 7 C px + 202 -19.122305 7 C s 247 -15.786952 8 C s + 141 -14.575002 5 C pz 139 -12.435508 5 C px + 140 11.056832 5 C py 176 11.046554 6 H s + + Vector 135 Occ=0.000000D+00 E= 1.101853D+00 + MO Center= -1.9D-01, -1.4D-01, 5.7D-02, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 56.622069 5 C s 202 -28.959629 7 C s + 203 -26.553419 7 C px 247 -26.336417 8 C s + 139 -16.287333 5 C px 140 15.894495 5 C py + 249 13.125956 8 C py 141 -12.360746 5 C pz + 162 -12.266931 5 C dyz 158 11.887660 5 C dxx + + Vector 136 Occ=0.000000D+00 E= 1.134292D+00 + MO Center= -5.0D-01, -1.2D-02, 3.1D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 48.199050 5 C s 203 -25.949753 7 C px + 202 -24.565572 7 C s 247 -20.420128 8 C s + 140 17.401660 5 C py 139 -12.436568 5 C px + 158 10.209354 5 C dxx 248 10.179454 8 C px + 249 10.171077 8 C py 141 -9.093631 5 C pz + + Vector 137 Occ=0.000000D+00 E= 1.149733D+00 + MO Center= -2.2D-01, -3.0D-02, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 21.672580 5 C s 247 -11.817209 8 C s + 202 -11.087844 7 C s 203 -9.305954 7 C px + 142 8.231034 5 C s 141 -7.849463 5 C pz + 158 6.813000 5 C dxx 160 6.561898 5 C dxz + 162 -5.976423 5 C dyz 226 5.861828 7 C dyz + + Vector 138 Occ=0.000000D+00 E= 1.167005D+00 + MO Center= 2.7D-02, -2.4D-01, 1.7D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.681481 5 C s 202 -7.389595 7 C s + 57 -7.346440 2 C py 203 -6.230580 7 C px + 248 6.015342 8 C px 247 -5.490999 8 C s + 161 5.176580 5 C dyy 159 -4.847537 5 C dxy + 268 -4.213913 8 C dxy 55 -4.017131 2 C s + + Vector 139 Occ=0.000000D+00 E= 1.219488D+00 + MO Center= 1.9D-01, 2.4D-01, 2.0D-01, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 20.325033 5 C s 202 -14.652601 7 C s + 142 12.039195 5 C s 247 -11.988550 8 C s + 249 10.647782 8 C py 158 10.534353 5 C dxx + 204 9.049750 7 C py 271 7.932804 8 C dyz + 205 -7.579641 7 C pz 226 7.496228 7 C dyz + + Vector 140 Occ=0.000000D+00 E= 1.245040D+00 + MO Center= -1.1D-01, 1.1D+00, -8.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.636968 7 C s 202 9.300820 7 C s + 251 -8.901663 8 C s 138 -8.043188 5 C s + 159 -6.232194 5 C dxy 248 5.992373 8 C px + 249 -5.808236 8 C py 267 -5.438181 8 C dxx + 142 -4.830812 5 C s 139 -4.664460 5 C px + + Vector 141 Occ=0.000000D+00 E= 1.264726D+00 + MO Center= 8.7D-02, -2.6D-01, 9.4D-03, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 20.686665 5 C py 138 20.019130 5 C s + 203 -12.167035 7 C px 202 -12.087891 7 C s + 162 -9.366873 5 C dyz 248 8.579380 8 C px + 268 -7.471174 8 C dxy 247 -7.057893 8 C s + 139 -6.405600 5 C px 163 5.939357 5 C dzz + + Vector 142 Occ=0.000000D+00 E= 1.281724D+00 + MO Center= 1.2D-01, -4.3D-01, -2.1D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 15.548824 5 C s 140 15.181779 5 C py + 202 -14.978813 7 C s 138 13.967005 5 C s + 247 -10.875617 8 C s 158 10.438144 5 C dxx + 249 7.279883 8 C py 139 -7.233568 5 C px + 251 -7.109993 8 C s 205 -5.797055 7 C pz + + Vector 143 Occ=0.000000D+00 E= 1.342105D+00 + MO Center= -7.5D-02, -6.5D-01, -1.8D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.492429 2 C py 140 -6.563114 5 C py + 14 -5.881551 1 O s 250 5.698802 8 C pz + 159 -4.985170 5 C dxy 78 4.750345 2 C dyy + 203 4.721291 7 C px 139 4.627795 5 C px + 269 -4.574862 8 C dxz 10 -4.542959 1 O s + + Vector 144 Occ=0.000000D+00 E= 1.366696D+00 + MO Center= 4.9D-01, 1.4D+00, -7.3D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.322647 5 C s 142 -11.934767 5 C s + 249 7.961514 8 C py 203 -6.691854 7 C px + 55 6.657552 2 C s 270 -6.592213 8 C dyy + 140 5.067692 5 C py 251 4.829720 8 C s + 59 4.667835 2 C s 267 -4.481085 8 C dxx + + Vector 145 Occ=0.000000D+00 E= 1.380097D+00 + MO Center= 5.3D-02, -5.8D-01, 5.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 10.247861 5 C s 202 7.805647 7 C s + 203 7.002679 7 C px 247 6.464081 8 C s + 55 5.702175 2 C s 140 -5.722113 5 C py + 160 -5.665753 5 C dxz 141 5.179851 5 C pz + 161 -5.179594 5 C dyy 76 -4.773727 2 C dxy + + Vector 146 Occ=0.000000D+00 E= 1.404222D+00 + MO Center= -3.6D-01, -1.2D+00, 3.7D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.777404 5 C s 55 -11.482683 2 C s + 247 -5.900027 8 C s 75 5.565115 2 C dxx + 203 -5.356785 7 C px 225 -5.310458 7 C dyy + 14 -4.691086 1 O s 78 4.245906 2 C dyy + 224 -4.013166 7 C dxz 222 -3.756672 7 C dxx + + Vector 147 Occ=0.000000D+00 E= 1.420269D+00 + MO Center= -4.1D-01, 6.7D-01, -3.6D-02, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 11.755448 7 C s 138 -6.529211 5 C s + 55 5.015777 2 C s 251 4.667200 8 C s + 227 -4.538784 7 C dzz 248 -4.446705 8 C px + 267 4.055440 8 C dxx 222 -3.870534 7 C dxx + 140 -3.675484 5 C py 250 3.419799 8 C pz + + Vector 148 Occ=0.000000D+00 E= 1.472523D+00 + MO Center= 2.2D-01, -7.3D-01, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 13.351706 5 C s 202 -13.402081 7 C s + 247 -9.391202 8 C s 161 9.236142 5 C dyy + 142 7.521238 5 C s 77 6.953942 2 C dxz + 203 -6.373900 7 C px 158 6.047731 5 C dxx + 248 5.870052 8 C px 140 5.528801 5 C py + + Vector 149 Occ=0.000000D+00 E= 1.503758D+00 + MO Center= 1.1D-01, -2.3D-01, 3.5D-03, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 158 9.346791 5 C dxx 55 8.371311 2 C s + 161 6.628021 5 C dyy 140 5.381979 5 C py + 14 -5.123659 1 O s 142 -4.947482 5 C s + 224 -4.782804 7 C dxz 138 -4.299578 5 C s + 77 -4.021282 2 C dxz 134 3.980855 5 C s + + Vector 150 Occ=0.000000D+00 E= 1.567832D+00 + MO Center= 5.4D-01, 5.5D-01, -2.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.793128 5 C s 159 4.190786 5 C dxy + 204 4.113417 7 C py 249 3.870443 8 C py + 141 -3.820335 5 C pz 160 -3.826130 5 C dxz + 158 3.660640 5 C dxx 162 3.527404 5 C dyz + 202 -3.269264 7 C s 140 -2.793399 5 C py + + Vector 151 Occ=0.000000D+00 E= 1.586187D+00 + MO Center= -4.0D-01, 1.0D-01, 6.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 5.067988 8 C s 141 4.992329 5 C pz + 202 4.831225 7 C s 138 -4.725268 5 C s + 55 -4.336182 2 C s 158 -3.804568 5 C dxx + 224 -3.325025 7 C dxz 223 -3.218804 7 C dxy + 159 -3.024171 5 C dxy 226 -2.930343 7 C dyz + + Vector 152 Occ=0.000000D+00 E= 1.600706D+00 + MO Center= -2.4D-01, 1.1D-01, -5.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.460490 5 C s 203 -7.544913 7 C px + 247 -6.659800 8 C s 202 -5.410032 7 C s + 55 -5.173345 2 C s 139 -4.591708 5 C px + 160 4.320965 5 C dxz 59 -3.934867 2 C s + 140 3.834472 5 C py 251 -3.412340 8 C s + + Vector 153 Occ=0.000000D+00 E= 1.620771D+00 + MO Center= 3.1D-01, 9.1D-01, -9.0D-03, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 3.908543 5 C dxz 269 -3.891992 8 C dxz + 162 3.184672 5 C dyz 142 2.865495 5 C s + 159 2.450675 5 C dxy 204 2.392992 7 C py + 158 2.159322 5 C dxx 225 -2.161104 7 C dyy + 140 -2.071017 5 C py 271 2.018095 8 C dyz + + Vector 154 Occ=0.000000D+00 E= 1.641563D+00 + MO Center= -7.6D-02, 1.5D-02, -2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.697897 2 C s 160 6.602438 5 C dxz + 251 -5.659883 8 C s 247 -4.063228 8 C s + 142 3.882592 5 C s 57 3.676745 2 C py + 140 3.469528 5 C py 205 2.964879 7 C pz + 158 -2.666148 5 C dxx 269 2.657192 8 C dxz + + Vector 155 Occ=0.000000D+00 E= 1.650651D+00 + MO Center= 1.5D-01, 2.6D-01, 1.6D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 3.976110 5 C pz 159 -3.898909 5 C dxy + 158 -3.509426 5 C dxx 204 -3.465661 7 C py + 162 -3.371416 5 C dyz 142 -2.864128 5 C s + 271 -2.820733 8 C dyz 270 2.721729 8 C dyy + 55 -2.690489 2 C s 161 2.681154 5 C dyy + + Vector 156 Occ=0.000000D+00 E= 1.664489D+00 + MO Center= 3.2D-03, -5.8D-01, -3.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 10.685413 2 C s 160 -6.937696 5 C dxz + 251 6.969286 8 C s 247 6.684141 8 C s + 202 6.346946 7 C s 14 -5.905693 1 O s + 138 -4.455210 5 C s 140 -4.435289 5 C py + 206 -4.093957 7 C s 203 3.951510 7 C px + + Vector 157 Occ=0.000000D+00 E= 1.699929D+00 + MO Center= -1.4D-01, -2.9D-01, 1.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.900634 5 C s 160 -7.250373 5 C dxz + 159 -7.062595 5 C dxy 206 -6.674806 7 C s + 142 6.261207 5 C s 14 -4.721451 1 O s + 226 -4.382212 7 C dyz 55 3.522680 2 C s + 205 -3.349756 7 C pz 224 -3.199210 7 C dxz + + Vector 158 Occ=0.000000D+00 E= 1.714657D+00 + MO Center= -1.6D-01, -5.8D-01, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 8.767245 5 C py 202 -8.622328 7 C s + 142 -6.760024 5 C s 158 6.009867 5 C dxx + 247 -5.992429 8 C s 203 -5.941389 7 C px + 160 -4.932277 5 C dxz 249 4.583676 8 C py + 138 4.557292 5 C s 205 -4.235534 7 C pz + + Vector 159 Occ=0.000000D+00 E= 1.750349D+00 + MO Center= -2.9D-01, 4.4D-02, 7.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 10.372008 7 C s 206 8.583558 7 C s + 140 -6.587346 5 C py 248 -4.556143 8 C px + 361 -4.193873 13 H s 247 4.108333 8 C s + 249 -3.725230 8 C py 251 -3.343503 8 C s + 58 3.012107 2 C pz 139 3.007694 5 C px + + Vector 160 Occ=0.000000D+00 E= 1.781372D+00 + MO Center= -3.7D-01, -2.1D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.012347 5 C s 251 6.295680 8 C s + 203 -4.737400 7 C px 162 -3.422932 5 C dyz + 248 3.297372 8 C px 249 3.152047 8 C py + 139 -2.829754 5 C px 342 -2.618319 12 H s + 140 2.605038 5 C py 323 -2.437532 11 H s + + Vector 161 Occ=0.000000D+00 E= 1.801927D+00 + MO Center= -5.4D-03, -7.8D-01, 3.3D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.338417 1 O s 142 -5.873995 5 C s + 55 -5.259436 2 C s 56 -4.643726 2 C px + 58 4.202150 2 C pz 161 -3.717198 5 C dyy + 93 3.564692 3 H s 176 3.562827 6 H s + 138 -3.446716 5 C s 12 -3.183856 1 O py + + Vector 162 Occ=0.000000D+00 E= 1.809446D+00 + MO Center= 5.9D-01, 6.4D-01, -3.4D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.553604 5 C s 202 -6.860963 7 C s + 55 -5.514638 2 C s 250 -5.070740 8 C pz + 158 4.566475 5 C dxx 323 -4.382834 11 H s + 251 4.034618 8 C s 247 -3.580321 8 C s + 159 3.169851 5 C dxy 203 -3.082530 7 C px + + Vector 163 Occ=0.000000D+00 E= 1.823467D+00 + MO Center= 2.0D-02, -2.7D-01, 1.7D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 19.941780 5 C s 202 -10.733749 7 C s + 203 -8.327787 7 C px 249 7.923616 8 C py + 140 7.036866 5 C py 158 6.163061 5 C dxx + 159 5.517820 5 C dxy 248 5.480808 8 C px + 247 -5.390603 8 C s 251 5.387456 8 C s + + Vector 164 Occ=0.000000D+00 E= 1.847116D+00 + MO Center= 1.2D-01, 1.0D+00, -6.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.972688 5 C s 176 -4.976377 6 H s + 142 4.408184 5 C s 251 3.830176 8 C s + 141 3.570919 5 C pz 206 -3.457387 7 C s + 162 2.753805 5 C dyz 140 -2.652165 5 C py + 55 -2.538944 2 C s 139 2.346816 5 C px + + Vector 165 Occ=0.000000D+00 E= 1.851722D+00 + MO Center= 4.2D-02, 9.9D-01, 9.4D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.404533 5 C s 203 -5.188966 7 C px + 206 5.065944 7 C s 139 -3.527890 5 C px + 248 3.533783 8 C px 158 3.184027 5 C dxx + 205 -3.092074 7 C pz 14 -3.060394 1 O s + 161 3.004236 5 C dyy 247 -2.745652 8 C s + + Vector 166 Occ=0.000000D+00 E= 1.870548D+00 + MO Center= -1.8D-01, -3.2D-01, 1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.824809 7 C s 138 -7.544620 5 C s + 142 5.968427 5 C s 251 -5.574467 8 C s + 140 -5.425019 5 C py 160 -5.172819 5 C dxz + 248 -4.765389 8 C px 159 -4.414281 5 C dxy + 247 4.016469 8 C s 249 -2.775095 8 C py + + Vector 167 Occ=0.000000D+00 E= 1.875276D+00 + MO Center= -4.4D-01, -1.7D-01, -1.7D-03, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.755466 5 C s 55 -3.945532 2 C s + 206 3.832041 7 C s 160 -3.064391 5 C dxz + 205 -3.077843 7 C pz 203 -2.425897 7 C px + 158 2.276520 5 C dxx 59 -2.157964 2 C s + 12 -2.077012 1 O py 249 1.863666 8 C py + + Vector 168 Occ=0.000000D+00 E= 1.883744D+00 + MO Center= -5.0D-01, 1.3D-01, 2.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.265077 5 C s 140 -5.231447 5 C py + 142 4.169406 5 C s 162 3.926317 5 C dyz + 204 3.434855 7 C py 176 -3.027888 6 H s + 223 2.980195 7 C dxy 161 -2.766493 5 C dyy + 304 -2.593901 10 H s 202 2.362332 7 C s + + Vector 169 Occ=0.000000D+00 E= 1.897108D+00 + MO Center= -2.6D-01, 3.3D-01, 6.9D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.487601 5 C s 142 6.989210 5 C s + 202 -5.130989 7 C s 249 4.905367 8 C py + 176 -4.215204 6 H s 206 -3.963296 7 C s + 285 -3.918704 9 H s 162 3.005600 5 C dyz + 203 -2.935348 7 C px 140 2.197990 5 C py + + Vector 170 Occ=0.000000D+00 E= 1.912140D+00 + MO Center= -7.6D-02, 4.1D-01, -1.3D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 8.993989 8 C s 202 8.645875 7 C s + 140 -6.916095 5 C py 158 -6.802975 5 C dxx + 139 5.729080 5 C px 160 5.454792 5 C dxz + 206 -5.378341 7 C s 224 5.233330 7 C dxz + 251 5.114310 8 C s 205 5.062561 7 C pz + + Vector 171 Occ=0.000000D+00 E= 1.923775D+00 + MO Center= 8.6D-02, 8.7D-02, -7.2D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 6.757458 8 C s 206 -5.703648 7 C s + 140 5.506028 5 C py 14 5.308069 1 O s + 10 4.303581 1 O s 141 4.287194 5 C pz + 160 4.266867 5 C dxz 57 -4.150024 2 C py + 247 -4.031867 8 C s 361 3.530692 13 H s + + Vector 172 Occ=0.000000D+00 E= 1.929723D+00 + MO Center= -1.3D-01, 5.2D-01, 7.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.561737 1 O s 138 -4.308477 5 C s + 380 4.307362 14 H s 142 4.118468 5 C s + 249 -3.976892 8 C py 204 3.754265 7 C py + 248 3.501574 8 C px 57 -2.986132 2 C py + 203 2.971538 7 C px 55 -2.821905 2 C s + + Vector 173 Occ=0.000000D+00 E= 1.950609D+00 + MO Center= -2.0D-01, 6.9D-03, 1.3D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.017455 5 C s 162 -5.516006 5 C dyz + 161 3.246373 5 C dyy 141 -2.756564 5 C pz + 248 2.705616 8 C px 204 2.586128 7 C py + 342 -2.452852 12 H s 160 2.436061 5 C dxz + 251 -2.398848 8 C s 55 -2.300446 2 C s + + Vector 174 Occ=0.000000D+00 E= 2.006591D+00 + MO Center= -3.2D-01, 8.6D-02, 1.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.139857 5 C s 57 -6.455419 2 C py + 202 -5.977860 7 C s 142 -5.662834 5 C s + 14 5.444231 1 O s 140 4.974186 5 C py + 203 -4.498791 7 C px 247 -4.362296 8 C s + 139 -3.893523 5 C px 205 -3.340731 7 C pz + + Vector 175 Occ=0.000000D+00 E= 2.043698D+00 + MO Center= -1.9D-01, 3.6D-01, 3.8D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 13.379941 5 C s 202 -8.107053 7 C s + 247 -6.730221 8 C s 203 -5.874695 7 C px + 140 5.431207 5 C py 55 -4.833940 2 C s + 139 -4.712446 5 C px 249 4.560687 8 C py + 251 4.238211 8 C s 158 3.518591 5 C dxx + + Vector 176 Occ=0.000000D+00 E= 2.054735D+00 + MO Center= 1.2D-01, -9.4D-01, 2.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 7.787668 2 C s 206 6.861080 7 C s + 251 -5.890541 8 C s 57 5.812945 2 C py + 140 4.768154 5 C py 12 4.555510 1 O py + 14 -3.539370 1 O s 247 -3.546272 8 C s + 203 -3.505251 7 C px 58 -3.309633 2 C pz + + Vector 177 Occ=0.000000D+00 E= 2.063009D+00 + MO Center= 2.7D-02, -2.2D-01, 1.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 10.794182 5 C s 249 5.357926 8 C py + 285 -4.256373 9 H s 203 -4.062652 7 C px + 112 -3.551785 4 H s 251 3.496810 8 C s + 56 -3.076769 2 C px 202 -3.080955 7 C s + 284 -2.623793 9 H s 140 2.527124 5 C py + + Vector 178 Occ=0.000000D+00 E= 2.082371D+00 + MO Center= -1.9D-01, 2.4D-01, 2.5D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 -11.636973 7 C s 140 11.159680 5 C py + 138 10.840561 5 C s 247 -7.686919 8 C s + 203 -5.588516 7 C px 14 5.550106 1 O s + 139 -4.971557 5 C px 142 -4.379969 5 C s + 249 4.358758 8 C py 160 4.274540 5 C dxz + + Vector 179 Occ=0.000000D+00 E= 2.113669D+00 + MO Center= -1.0D-02, -4.5D-01, 2.3D-01, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 11.114373 5 C py 202 -8.427300 7 C s + 247 -8.257194 8 C s 55 8.132810 2 C s + 57 7.932744 2 C py 142 6.220921 5 C s + 158 5.417528 5 C dxx 12 5.120858 1 O py + 251 -4.938442 8 C s 139 -4.120337 5 C px + + Vector 180 Occ=0.000000D+00 E= 2.155346D+00 + MO Center= -4.8D-01, 2.4D-01, 1.1D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 11.373025 5 C s 203 -7.795609 7 C px + 206 6.577626 7 C s 140 4.850951 5 C py + 342 -4.841567 12 H s 251 -4.363076 8 C s + 139 -3.697390 5 C px 247 -3.677069 8 C s + 176 3.418311 6 H s 142 -3.130342 5 C s + + Vector 181 Occ=0.000000D+00 E= 2.213684D+00 + MO Center= -3.5D-01, 1.5D-01, -1.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 12.183517 5 C s 140 -10.184708 5 C py + 203 9.292921 7 C px 138 -8.677359 5 C s + 206 -8.321894 7 C s 247 7.185240 8 C s + 139 7.004532 5 C px 202 5.726375 7 C s + 14 -4.471613 1 O s 248 -4.085798 8 C px + + Vector 182 Occ=0.000000D+00 E= 2.241173D+00 + MO Center= -8.7D-02, 6.4D-01, 1.6D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 5.187346 5 C s 206 -3.881142 7 C s + 59 -3.334704 2 C s 160 2.933246 5 C dxz + 224 2.834564 7 C dxz 323 2.555470 11 H s + 143 -2.525695 5 C px 55 -2.349084 2 C s + 144 -2.275736 5 C py 112 2.236813 4 H s + + Vector 183 Occ=0.000000D+00 E= 2.267915D+00 + MO Center= -6.8D-02, -6.8D-01, 6.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 9.269738 5 C s 140 -6.349379 5 C py + 251 -4.169868 8 C s 55 -4.022386 2 C s + 203 3.205994 7 C px 206 -2.891514 7 C s + 78 -2.762267 2 C dyy 59 -2.745613 2 C s + 202 2.568926 7 C s 16 -2.464220 1 O py + + Vector 184 Occ=0.000000D+00 E= 2.285596D+00 + MO Center= -8.9D-02, 2.3D-01, 2.8D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.016870 7 C s 140 -4.198780 5 C py + 206 4.032446 7 C s 251 -3.404761 8 C s + 247 3.343686 8 C s 361 -3.088274 13 H s + 204 2.642459 7 C py 162 2.548193 5 C dyz + 248 -2.541069 8 C px 138 -2.463762 5 C s + + Vector 185 Occ=0.000000D+00 E= 2.310037D+00 + MO Center= -2.6D-01, 5.3D-01, 4.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 11.355097 5 C s 140 -7.965533 5 C py + 251 -7.140701 8 C s 161 4.711278 5 C dyy + 57 -4.686720 2 C py 249 -4.575836 8 C py + 55 -3.925746 2 C s 176 -3.741573 6 H s + 202 3.570025 7 C s 247 -3.060286 8 C s + + Vector 186 Occ=0.000000D+00 E= 2.323011D+00 + MO Center= 1.8D-01, 8.0D-01, -5.6D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 9.675574 5 C py 202 -7.117168 7 C s + 247 -5.823662 8 C s 138 5.750575 5 C s + 139 -4.967548 5 C px 12 4.850373 1 O py + 203 -4.502044 7 C px 57 3.926968 2 C py + 142 3.814807 5 C s 55 3.316280 2 C s + + Vector 187 Occ=0.000000D+00 E= 2.351325D+00 + MO Center= 1.3D-01, 1.7D-01, -2.0D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.209025 5 C s 160 4.158083 5 C dxz + 248 3.583138 8 C px 202 -3.520169 7 C s + 142 -2.931753 5 C s 206 2.900166 7 C s + 249 2.513172 8 C py 57 -2.460367 2 C py + 268 -2.326792 8 C dxy 203 -2.245142 7 C px + + Vector 188 Occ=0.000000D+00 E= 2.394359D+00 + MO Center= -1.3D-01, -4.4D-01, 2.1D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 6.992916 5 C s 140 -6.184139 5 C py + 251 -5.363984 8 C s 202 3.968052 7 C s + 57 -3.761999 2 C py 248 -3.015677 8 C px + 249 -2.804459 8 C py 304 2.729743 10 H s + 176 -2.565352 6 H s 138 -2.496060 5 C s + + Vector 189 Occ=0.000000D+00 E= 2.439291D+00 + MO Center= 1.6D-01, -2.2D-01, 2.0D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.406354 5 C s 142 6.496879 5 C s + 202 3.753794 7 C s 140 -3.645520 5 C py + 176 -3.598431 6 H s 203 -3.421208 7 C px + 251 -3.421403 8 C s 361 -3.315095 13 H s + 55 -3.279292 2 C s 304 2.825467 10 H s + + Vector 190 Occ=0.000000D+00 E= 2.447402D+00 + MO Center= -2.7D-02, 4.0D-01, 1.9D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 9.475707 5 C s 206 -6.575764 7 C s + 141 4.977464 5 C pz 176 -4.413541 6 H s + 57 4.333464 2 C py 380 3.881928 14 H s + 203 3.854055 7 C px 140 3.490532 5 C py + 247 3.345303 8 C s 379 3.327042 14 H s + + Vector 191 Occ=0.000000D+00 E= 2.456202D+00 + MO Center= -3.4D-01, -5.7D-01, 9.1D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 6.428456 5 C s 55 5.705225 2 C s + 138 -4.218032 5 C s 140 3.531961 5 C py + 247 -3.374813 8 C s 206 -3.067330 7 C s + 176 -3.050952 6 H s 141 2.663649 5 C pz + 248 -2.543283 8 C px 204 -2.309340 7 C py + + Vector 192 Occ=0.000000D+00 E= 2.488656D+00 + MO Center= 1.0D-01, -1.1D+00, 1.6D-02, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 20.131941 2 C s 59 8.184298 2 C s + 247 7.946303 8 C s 92 -6.506087 3 H s + 93 -6.391710 3 H s 112 -6.101403 4 H s + 399 -5.284767 15 H s 111 -4.540734 4 H s + 139 4.193610 5 C px 323 -3.965308 11 H s + + Vector 193 Occ=0.000000D+00 E= 2.509125D+00 + MO Center= -3.3D-01, 1.3D-01, 4.7D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 11.943907 5 C s 55 -10.250332 2 C s + 138 8.939428 5 C s 112 5.402603 4 H s + 59 -5.275478 2 C s 247 -4.637809 8 C s + 251 -4.658545 8 C s 111 4.531980 4 H s + 176 -3.812916 6 H s 399 3.826578 15 H s + + Vector 194 Occ=0.000000D+00 E= 2.509618D+00 + MO Center= 1.4D-01, 8.7D-01, 8.2D-02, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 14.359577 5 C s 247 9.888760 8 C s + 251 9.090361 8 C s 203 -8.324837 7 C px + 249 8.242240 8 C py 285 -7.627904 9 H s + 206 7.261014 7 C s 142 -6.296801 5 C s + 284 -6.275994 9 H s 140 5.815682 5 C py + + Vector 195 Occ=0.000000D+00 E= 2.522416D+00 + MO Center= -4.3D-01, -6.9D-02, -4.4D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 5.668340 13 H s 360 4.831124 13 H s + 202 -4.792732 7 C s 206 -4.631667 7 C s + 142 4.592353 5 C s 205 4.452383 7 C pz + 398 -3.443597 15 H s 138 -2.965624 5 C s + 14 -2.898210 1 O s 399 -2.846078 15 H s + + Vector 196 Occ=0.000000D+00 E= 2.541994D+00 + MO Center= -5.8D-01, 2.7D-01, 5.9D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.629692 7 C s 203 -8.810640 7 C px + 138 7.963545 5 C s 342 -6.154632 12 H s + 139 -5.586269 5 C px 142 -5.467223 5 C s + 202 5.226632 7 C s 341 -5.145925 12 H s + 380 -4.859868 14 H s 55 -4.570290 2 C s + + Vector 197 Occ=0.000000D+00 E= 2.568248D+00 + MO Center= -1.2D-01, 5.8D-01, -5.2D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -15.701176 8 C s 206 15.305748 7 C s + 202 10.486901 7 C s 55 7.923416 2 C s + 323 6.490217 11 H s 380 -5.620817 14 H s + 138 -5.373520 5 C s 361 -5.222656 13 H s + 59 5.189864 2 C s 247 -5.027313 8 C s + + Vector 198 Occ=0.000000D+00 E= 2.577892D+00 + MO Center= -2.1D-01, 1.0D-01, 8.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 10.624935 7 C s 142 -7.031154 5 C s + 205 -5.603847 7 C pz 138 5.561911 5 C s + 111 -5.201054 4 H s 360 -4.610973 13 H s + 322 4.366415 11 H s 250 4.086659 8 C pz + 361 -3.928204 13 H s 112 -3.782197 4 H s + + Vector 199 Occ=0.000000D+00 E= 2.591687D+00 + MO Center= -3.5D-01, 6.3D-01, 3.3D-02, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 9.413316 8 C s 204 -7.342237 7 C py + 206 -7.200367 7 C s 341 6.680846 12 H s + 342 6.448719 12 H s 284 -4.748248 9 H s + 249 4.563350 8 C py 285 -4.337866 9 H s + 138 -3.575116 5 C s 226 -3.554794 7 C dyz + + Vector 200 Occ=0.000000D+00 E= 2.598667D+00 + MO Center= 6.2D-02, -2.3D-01, 1.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 303 5.090081 10 H s 304 4.489986 10 H s + 248 -4.066904 8 C px 250 -3.919523 8 C pz + 251 -3.221416 8 C s 160 3.201858 5 C dxz + 341 -3.202335 12 H s 92 3.150652 3 H s + 206 3.150909 7 C s 271 3.137807 8 C dyz + + Vector 201 Occ=0.000000D+00 E= 2.619974D+00 + MO Center= -2.8D-01, -5.5D-01, 3.2D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 6.154519 3 H s 138 5.392300 5 C s + 93 4.817757 3 H s 57 4.677168 2 C py + 56 -4.642606 2 C px 58 3.942299 2 C pz + 111 -3.774180 4 H s 342 3.605943 12 H s + 341 3.566713 12 H s 161 -3.327631 5 C dyy + + Vector 202 Occ=0.000000D+00 E= 2.658748D+00 + MO Center= -4.6D-02, -3.8D-01, 1.5D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 10.565307 5 C s 206 -9.512683 7 C s + 141 4.407016 5 C pz 203 4.003367 7 C px + 176 -3.741642 6 H s 248 -3.614408 8 C px + 303 3.535286 10 H s 175 -3.293397 6 H s + 304 2.895417 10 H s 143 -2.438892 5 C px + + Vector 203 Occ=0.000000D+00 E= 2.668170D+00 + MO Center= -4.6D-01, 3.9D-01, 2.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 10.160088 5 C s 138 7.000534 5 C s + 249 5.994530 8 C py 202 -4.975090 7 C s + 284 -4.934570 9 H s 204 4.747599 7 C py + 251 -4.227647 8 C s 379 4.072198 14 H s + 158 3.943905 5 C dxx 206 -3.862720 7 C s + + Vector 204 Occ=0.000000D+00 E= 2.688245D+00 + MO Center= -2.8D-02, 1.9D-01, 3.7D-02, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 5.068038 7 C s 57 3.657630 2 C py + 140 3.218243 5 C py 55 3.112706 2 C s + 138 2.513020 5 C s 205 -2.515762 7 C pz + 161 -2.430556 5 C dyy 251 -2.260672 8 C s + 92 2.096746 3 H s 142 -1.978222 5 C s + + Vector 205 Occ=0.000000D+00 E= 2.719250D+00 + MO Center= 5.3D-03, 4.7D-01, 2.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 7.024821 6 H s 142 -6.214019 5 C s + 141 -5.467142 5 C pz 204 5.216855 7 C py + 175 4.909349 6 H s 162 4.098948 5 C dyz + 247 -3.847571 8 C s 251 -3.829418 8 C s + 206 3.448806 7 C s 158 3.161509 5 C dxx + + Vector 206 Occ=0.000000D+00 E= 2.737674D+00 + MO Center= 7.4D-02, 3.8D-01, 1.7D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.660759 5 C s 248 6.777158 8 C px + 140 5.675528 5 C py 141 -5.513494 5 C pz + 203 -5.347523 7 C px 202 -5.186165 7 C s + 247 -5.039750 8 C s 206 4.930742 7 C s + 55 -4.890841 2 C s 139 -4.619129 5 C px + + Vector 207 Occ=0.000000D+00 E= 2.778494D+00 + MO Center= -3.3D-01, 4.9D-01, -3.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.738734 2 C s 251 -4.521773 8 C s + 250 4.054513 8 C pz 206 4.005755 7 C s + 379 3.834779 14 H s 204 3.392180 7 C py + 140 -3.316448 5 C py 203 3.329474 7 C px + 322 2.913788 11 H s 323 2.504518 11 H s + + Vector 208 Occ=0.000000D+00 E= 2.799563D+00 + MO Center= -5.3D-01, 6.0D-01, -2.3D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 5.732740 7 C pz 360 5.222765 13 H s + 379 -4.975770 14 H s 250 4.269426 8 C pz + 322 4.238931 11 H s 203 -4.069179 7 C px + 284 -3.235233 9 H s 204 -3.217574 7 C py + 361 3.030080 13 H s 111 -3.001492 4 H s + + Vector 209 Occ=0.000000D+00 E= 2.812945D+00 + MO Center= 7.4D-02, 2.4D-01, 6.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.576665 5 C s 203 -5.034330 7 C px + 57 -4.356095 2 C py 303 3.630811 10 H s + 249 3.431341 8 C py 379 -3.055789 14 H s + 205 -3.034917 7 C pz 250 -3.011266 8 C pz + 55 -2.891204 2 C s 175 -2.765841 6 H s + + Vector 210 Occ=0.000000D+00 E= 2.829271D+00 + MO Center= -3.2D-01, 4.7D-01, 9.8D-03, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 7.261424 8 C s 203 5.866417 7 C px + 140 -5.264547 5 C py 139 4.275936 5 C px + 138 -4.114003 5 C s 55 -3.889525 2 C s + 322 -3.662136 11 H s 57 -3.407460 2 C py + 251 2.967279 8 C s 250 -2.834827 8 C pz + + Vector 211 Occ=0.000000D+00 E= 2.859246D+00 + MO Center= 2.2D-01, 4.8D-02, 3.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.101170 5 C s 247 5.934486 8 C s + 175 -5.634745 6 H s 202 5.063390 7 C s + 142 4.799830 5 C s 176 -4.797266 6 H s + 141 4.691406 5 C pz 303 -4.137137 10 H s + 140 -3.277637 5 C py 248 3.102713 8 C px + + Vector 212 Occ=0.000000D+00 E= 2.882405D+00 + MO Center= -3.9D-01, -2.0D-01, 1.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.716212 7 C s 55 6.402408 2 C s + 206 5.615823 7 C s 249 -4.938668 8 C py + 92 -4.634888 3 H s 203 -3.850782 7 C px + 341 -3.287993 12 H s 284 3.166765 9 H s + 379 -2.971980 14 H s 342 -2.864653 12 H s + + Vector 213 Occ=0.000000D+00 E= 2.907618D+00 + MO Center= -1.9D-02, -3.1D-02, 5.6D-03, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 8.510391 2 C s 247 7.745721 8 C s + 202 5.605181 7 C s 251 4.990528 8 C s + 138 -4.411234 5 C s 140 -4.422829 5 C py + 139 4.094986 5 C px 162 3.075893 5 C dyz + 322 -3.087937 11 H s 111 -2.952756 4 H s + + Vector 214 Occ=0.000000D+00 E= 2.920390D+00 + MO Center= 1.8D-01, 3.4D-02, 7.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 11.215414 5 C s 55 -10.050141 2 C s + 202 -7.781722 7 C s 247 -5.090697 8 C s + 203 -4.439287 7 C px 159 4.162740 5 C dxy + 249 3.843757 8 C py 250 -3.782552 8 C pz + 398 3.426777 15 H s 111 3.388744 4 H s + + Vector 215 Occ=0.000000D+00 E= 2.931016D+00 + MO Center= -4.3D-01, 3.8D-02, 1.8D-02, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 23.324672 5 C s 203 -13.315171 7 C px + 247 -12.602329 8 C s 202 -12.319976 7 C s + 140 10.089129 5 C py 204 9.262420 7 C py + 158 9.010896 5 C dxx 139 -8.873086 5 C px + 249 7.821169 8 C py 141 -6.584391 5 C pz + + Vector 216 Occ=0.000000D+00 E= 2.954837D+00 + MO Center= 1.9D-01, -1.9D-01, -1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 15.411846 5 C s 202 -10.794288 7 C s + 140 10.025657 5 C py 249 7.064913 8 C py + 203 -6.457275 7 C px 248 6.108315 8 C px + 10 -4.554157 1 O s 158 4.367052 5 C dxx + 141 -4.230484 5 C pz 35 3.432083 1 O dzz + + Vector 217 Occ=0.000000D+00 E= 2.998391D+00 + MO Center= 1.7D-02, -6.5D-01, 1.6D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 6.155124 5 C s 176 -4.515440 6 H s + 175 -4.169953 6 H s 141 3.227647 5 C pz + 247 3.087512 8 C s 55 3.069693 2 C s + 138 2.463162 5 C s 10 -2.365309 1 O s + 14 -2.244415 1 O s 202 2.214544 7 C s + + Vector 218 Occ=0.000000D+00 E= 3.013009D+00 + MO Center= 4.8D-02, -4.2D-01, 4.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.443474 5 C s 142 -5.587990 5 C s + 141 -3.585381 5 C pz 251 3.383521 8 C s + 249 3.082438 8 C py 203 -2.719740 7 C px + 30 -2.633441 1 O dxx 206 2.640119 7 C s + 35 -2.615370 1 O dzz 33 -2.515765 1 O dyy + + Vector 219 Occ=0.000000D+00 E= 3.032859D+00 + MO Center= 7.6D-02, 2.1D-01, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 15.903847 5 C s 203 -8.356003 7 C px + 202 -6.483190 7 C s 248 6.290989 8 C px + 140 6.154359 5 C py 158 5.976066 5 C dxx + 139 -5.610921 5 C px 247 -4.974767 8 C s + 161 4.668997 5 C dyy 206 4.523404 7 C s + + Vector 220 Occ=0.000000D+00 E= 3.056567D+00 + MO Center= -1.1D-01, -2.2D-01, 2.2D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.114025 2 C s 138 -4.275259 5 C s + 398 -2.981055 15 H s 250 -2.629887 8 C pz + 176 2.422326 6 H s 57 -2.133179 2 C py + 140 2.081227 5 C py 269 1.919553 8 C dxz + 92 -1.883789 3 H s 141 1.797256 5 C pz + + Vector 221 Occ=0.000000D+00 E= 3.071800D+00 + MO Center= -2.7D-01, 7.0D-01, -2.2D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.990003 5 C s 55 -3.417595 2 C s + 139 -2.636955 5 C px 247 -2.037598 8 C s + 202 1.987877 7 C s 284 1.986058 9 H s + 140 -1.883701 5 C py 176 -1.729539 6 H s + 203 -1.711000 7 C px 360 -1.658741 13 H s + + Vector 222 Occ=0.000000D+00 E= 3.089989D+00 + MO Center= 1.9D-01, 4.8D-01, 6.9D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 22.862538 5 C s 202 -10.510953 7 C s + 203 -8.994901 7 C px 140 8.412830 5 C py + 248 8.017389 8 C px 249 7.464458 8 C py + 139 -5.096945 5 C px 158 4.924148 5 C dxx + 268 -4.083704 8 C dxy 141 -3.757270 5 C pz + + Vector 223 Occ=0.000000D+00 E= 3.104814D+00 + MO Center= -1.8D-01, -8.4D-01, 1.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 19.644718 5 C s 203 -10.180519 7 C px + 202 -9.579039 7 C s 140 8.173604 5 C py + 249 6.140691 8 C py 141 -5.687537 5 C pz + 247 -5.563377 8 C s 248 5.233319 8 C px + 158 5.044482 5 C dxx 139 -4.517789 5 C px + + Vector 224 Occ=0.000000D+00 E= 3.107052D+00 + MO Center= -4.6D-01, 4.4D-01, 5.4D-03, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.724536 5 C s 203 -12.056139 7 C px + 140 8.440022 5 C py 202 -8.337465 7 C s + 247 -6.775989 8 C s 141 -5.393481 5 C pz + 249 4.837121 8 C py 222 -4.540942 7 C dxx + 158 3.976467 5 C dxx 139 -3.755521 5 C px + + Vector 225 Occ=0.000000D+00 E= 3.117375D+00 + MO Center= 8.0D-02, 6.2D-01, -1.0D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.894051 5 C s 202 -6.083506 7 C s + 250 -5.131846 8 C pz 160 4.528364 5 C dxz + 140 3.141633 5 C py 159 3.141104 5 C dxy + 205 2.877452 7 C pz 322 -2.888267 11 H s + 203 -2.776283 7 C px 249 2.494475 8 C py + + Vector 226 Occ=0.000000D+00 E= 3.125531D+00 + MO Center= 6.7D-03, -3.8D-01, 1.9D-02, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.516395 7 C s 159 -3.313796 5 C dxy + 140 -3.165226 5 C py 249 -2.740994 8 C py + 141 2.672951 5 C pz 206 2.571791 7 C s + 247 2.459938 8 C s 226 -2.095957 7 C dyz + 138 -2.029101 5 C s 176 -1.958688 6 H s + + Vector 227 Occ=0.000000D+00 E= 3.139471D+00 + MO Center= -4.8D-01, -2.3D-02, -6.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.668953 5 C s 142 -5.783482 5 C s + 203 -5.536455 7 C px 206 4.090937 7 C s + 248 3.968891 8 C px 303 -3.359610 10 H s + 379 -3.275565 14 H s 269 2.993146 8 C dxz + 159 -2.925702 5 C dxy 55 -2.794115 2 C s + + Vector 228 Occ=0.000000D+00 E= 3.157958D+00 + MO Center= 1.7D-02, -2.0D-01, 2.7D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.236571 7 C s 55 4.166086 2 C s + 341 -3.604771 12 H s 206 3.461732 7 C s + 111 -2.697594 4 H s 142 -2.670590 5 C s + 251 -2.649006 8 C s 175 -2.626283 6 H s + 205 2.512705 7 C pz 163 2.381854 5 C dzz + + Vector 229 Occ=0.000000D+00 E= 3.170322D+00 + MO Center= -4.9D-01, 4.4D-01, -2.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.598795 5 C s 203 -5.979835 7 C px + 249 4.522986 8 C py 202 -3.887177 7 C s + 205 -3.604238 7 C pz 142 -3.562885 5 C s + 222 -2.820085 7 C dxx 139 -2.711644 5 C px + 247 -2.682190 8 C s 141 -2.587094 5 C pz + + Vector 230 Occ=0.000000D+00 E= 3.181126D+00 + MO Center= -2.5D-01, -1.5D-01, -4.1D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.483770 5 C s 142 6.918013 5 C s + 55 -5.169868 2 C s 247 -5.069582 8 C s + 204 5.034558 7 C py 205 -4.616541 7 C pz + 159 4.333922 5 C dxy 141 4.066404 5 C pz + 202 -3.925315 7 C s 206 -3.841064 7 C s + + Vector 231 Occ=0.000000D+00 E= 3.208492D+00 + MO Center= 1.0D-01, 6.5D-01, -1.4D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 15.485715 5 C s 203 -9.885006 7 C px + 202 -7.036046 7 C s 247 -6.330181 8 C s + 141 -5.452792 5 C pz 140 5.331912 5 C py + 158 4.396915 5 C dxx 249 4.167538 8 C py + 341 -4.042303 12 H s 139 -3.952576 5 C px + + Vector 232 Occ=0.000000D+00 E= 3.218382D+00 + MO Center= 1.7D-01, -2.9D-01, 9.5D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 13.948308 5 C s 140 7.899379 5 C py + 202 -7.107720 7 C s 249 6.283236 8 C py + 203 -6.057370 7 C px 55 5.683500 2 C s + 142 -5.369968 5 C s 158 5.073719 5 C dxx + 206 4.141310 7 C s 205 -3.784788 7 C pz + + Vector 233 Occ=0.000000D+00 E= 3.243098D+00 + MO Center= -2.8D-01, 3.4D-01, 7.0D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.178167 5 C s 202 -4.611141 7 C s + 284 -4.314728 9 H s 249 4.047495 8 C py + 55 -3.207294 2 C s 379 2.513709 14 H s + 142 2.373580 5 C s 140 2.209597 5 C py + 285 -2.171275 9 H s 341 2.146637 12 H s + + Vector 234 Occ=0.000000D+00 E= 3.270177D+00 + MO Center= -1.4D-01, -6.4D-02, 6.6D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 5.758025 5 C s 138 4.593091 5 C s + 55 -4.366227 2 C s 14 -4.285548 1 O s + 247 -3.346102 8 C s 160 -3.031716 5 C dxz + 205 -2.955187 7 C pz 111 2.555945 4 H s + 176 -2.555314 6 H s 250 2.236467 8 C pz + + Vector 235 Occ=0.000000D+00 E= 3.292512D+00 + MO Center= 3.4D-01, 7.0D-01, 6.1D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 17.174817 5 C s 203 -9.471600 7 C px + 140 7.968589 5 C py 202 -7.792353 7 C s + 141 -6.789136 5 C pz 248 6.409989 8 C px + 139 -4.983568 5 C px 249 4.630850 8 C py + 161 4.327046 5 C dyy 247 -4.340508 8 C s + + Vector 236 Occ=0.000000D+00 E= 3.319151D+00 + MO Center= 5.9D-03, -1.0D+00, 1.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.929519 5 C s 55 -6.735858 2 C s + 251 4.622408 8 C s 206 -3.318403 7 C s + 140 -2.958222 5 C py 202 -2.952609 7 C s + 249 2.907667 8 C py 159 2.750854 5 C dxy + 76 2.686371 2 C dxy 204 2.685045 7 C py + + Vector 237 Occ=0.000000D+00 E= 3.330419D+00 + MO Center= -5.9D-01, 6.3D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.698625 2 C s 140 3.624425 5 C py + 12 2.766649 1 O py 141 2.635496 5 C pz + 251 -2.516538 8 C s 139 -2.235350 5 C px + 59 1.975418 2 C s 206 1.614270 7 C s + 138 -1.587249 5 C s 34 1.473126 1 O dyz + + Vector 238 Occ=0.000000D+00 E= 3.348104D+00 + MO Center= -8.2D-02, 3.4D-01, 5.5D-02, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 3.868622 6 H s 175 3.433330 6 H s + 141 -3.365643 5 C pz 142 -3.294449 5 C s + 251 -2.768875 8 C s 138 -2.611316 5 C s + 55 2.544602 2 C s 161 -2.380176 5 C dyy + 206 2.242516 7 C s 303 1.653598 10 H s + + Vector 239 Occ=0.000000D+00 E= 3.360644D+00 + MO Center= -4.8D-01, 6.5D-01, -5.8D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.519362 5 C s 206 5.406914 7 C s + 140 -3.830444 5 C py 55 -3.805893 2 C s + 360 -3.295273 13 H s 139 -3.255848 5 C px + 141 -2.987229 5 C pz 204 2.965487 7 C py + 162 2.897145 5 C dyz 251 -2.863156 8 C s + + Vector 240 Occ=0.000000D+00 E= 3.391824D+00 + MO Center= -3.3D-01, -1.1D+00, 8.4D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 8.632517 2 C s 202 4.893003 7 C s + 251 3.878351 8 C s 80 -2.946831 2 C dzz + 78 -2.778713 2 C dyy 33 -2.622415 1 O dyy + 69 -2.588771 2 C dxx 74 -2.585341 2 C dzz + 75 -2.551246 2 C dxx 72 -2.309505 2 C dyy + + Vector 241 Occ=0.000000D+00 E= 3.406795D+00 + MO Center= 7.9D-02, 7.1D-01, 6.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 5.118203 5 C s 138 -4.976837 5 C s + 55 4.828090 2 C s 251 -2.883716 8 C s + 204 -2.743974 7 C py 159 -2.305928 5 C dxy + 203 2.182595 7 C px 249 -2.110273 8 C py + 270 1.949800 8 C dyy 202 1.926004 7 C s + + Vector 242 Occ=0.000000D+00 E= 3.418953D+00 + MO Center= -1.2D-01, 6.2D-01, 1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 3.632460 8 C s 139 3.085916 5 C px + 142 -2.134506 5 C s 141 -2.026832 5 C pz + 143 1.664788 5 C px 176 1.647261 6 H s + 303 -1.616289 10 H s 159 -1.569627 5 C dxy + 360 1.522282 13 H s 205 1.500978 7 C pz + + Vector 243 Occ=0.000000D+00 E= 3.426862D+00 + MO Center= -4.6D-01, -1.3D-01, 5.8D-03, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.849883 7 C s 160 -3.238505 5 C dxz + 57 2.890484 2 C py 159 -2.781108 5 C dxy + 250 2.790429 8 C pz 227 -2.720702 7 C dzz + 206 2.623728 7 C s 140 -2.551848 5 C py + 78 2.481816 2 C dyy 225 -2.453075 7 C dyy + + Vector 244 Occ=0.000000D+00 E= 3.453789D+00 + MO Center= 5.6D-01, 9.2D-01, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 14.691599 8 C s 139 6.613230 5 C px + 202 6.407545 7 C s 138 -6.229950 5 C s + 203 6.034570 7 C px 160 -5.873753 5 C dxz + 251 4.955351 8 C s 140 -3.552118 5 C py + 270 -3.273744 8 C dyy 204 -2.959002 7 C py + + Vector 245 Occ=0.000000D+00 E= 3.472340D+00 + MO Center= -2.5D-01, 2.4D-01, 2.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 13.661258 7 C s 138 -12.314187 5 C s + 247 8.802696 8 C s 141 7.716672 5 C pz + 203 6.847646 7 C px 142 5.655074 5 C s + 175 -5.190590 6 H s 140 -4.894005 5 C py + 249 -4.832542 8 C py 158 -4.758059 5 C dxx + + Vector 246 Occ=0.000000D+00 E= 3.488134D+00 + MO Center= 1.8D-01, -5.9D-01, 2.2D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 21.568407 5 C s 202 -15.487383 7 C s + 140 9.390190 5 C py 249 9.078629 8 C py + 158 8.855833 5 C dxx 203 -8.257725 7 C px + 247 -7.627804 8 C s 141 -5.629465 5 C pz + 205 -5.488767 7 C pz 159 4.532671 5 C dxy + + Vector 247 Occ=0.000000D+00 E= 3.523327D+00 + MO Center= -6.4D-02, 7.1D-01, 2.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.016485 5 C s 202 -5.583957 7 C s + 141 -3.510906 5 C pz 160 -3.476823 5 C dxz + 249 3.359870 8 C py 33 -2.572920 1 O dyy + 158 2.459375 5 C dxx 322 -2.383417 11 H s + 248 2.233520 8 C px 203 -2.213216 7 C px + + Vector 248 Occ=0.000000D+00 E= 3.526029D+00 + MO Center= -1.6D-01, -1.1D+00, 2.0D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.269706 5 C s 202 -4.041625 7 C s + 140 2.819903 5 C py 203 -2.578652 7 C px + 142 -2.547101 5 C s 249 2.127092 8 C py + 141 -2.050201 5 C pz 247 -1.960763 8 C s + 176 1.478784 6 H s 163 -1.244076 5 C dzz + + Vector 249 Occ=0.000000D+00 E= 3.531533D+00 + MO Center= 1.5D-01, 6.8D-01, -3.8D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 7.236395 7 C s 138 -5.743587 5 C s + 247 4.499402 8 C s 140 -4.160979 5 C py + 203 3.217177 7 C px 142 3.195796 5 C s + 249 -2.708726 8 C py 141 2.602751 5 C pz + 158 -2.259296 5 C dxx 248 -1.994011 8 C px + + Vector 250 Occ=0.000000D+00 E= 3.548180D+00 + MO Center= -5.8D-01, 9.9D-01, -1.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 1.421746 5 C dxz 142 1.229916 5 C s + 55 -1.101523 2 C s 251 -1.023890 8 C s + 224 1.005021 7 C dxz 205 0.975835 7 C pz + 202 0.928640 7 C s 138 -0.796030 5 C s + 140 -0.739207 5 C py 159 0.662661 5 C dxy + + Vector 251 Occ=0.000000D+00 E= 3.578552D+00 + MO Center= -2.4D-01, -1.4D-01, 2.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.800369 5 C s 202 7.404149 7 C s + 247 5.207597 8 C s 142 4.785856 5 C s + 55 -3.937971 2 C s 161 -3.698306 5 C dyy + 140 -3.540432 5 C py 158 -3.536295 5 C dxx + 12 -2.932730 1 O py 162 2.666475 5 C dyz + + Vector 252 Occ=0.000000D+00 E= 3.592011D+00 + MO Center= -4.9D-02, -1.3D-01, 1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 -14.701897 7 C s 138 13.806172 5 C s + 247 -12.941544 8 C s 158 9.224981 5 C dxx + 203 -8.565917 7 C px 140 8.058806 5 C py + 139 -6.899453 5 C px 141 -6.451232 5 C pz + 249 5.891330 8 C py 205 -5.383070 7 C pz + + Vector 253 Occ=0.000000D+00 E= 3.628160D+00 + MO Center= 3.7D-01, 4.1D-01, 2.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 6.037090 8 C s 158 -5.165247 5 C dxx + 206 -5.056097 7 C s 139 3.807422 5 C px + 202 3.805222 7 C s 203 3.290949 7 C px + 142 3.162464 5 C s 10 -2.857235 1 O s + 140 -2.593111 5 C py 55 2.402156 2 C s + + Vector 254 Occ=0.000000D+00 E= 3.638941D+00 + MO Center= 7.4D-02, -7.3D-01, 1.5D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.458497 7 C s 138 -7.287873 5 C s + 158 -6.242088 5 C dxx 203 4.161507 7 C px + 249 -4.167745 8 C py 141 3.950713 5 C pz + 140 -3.914649 5 C py 159 -3.589371 5 C dxy + 247 3.276548 8 C s 14 2.946354 1 O s + + Vector 255 Occ=0.000000D+00 E= 3.645389D+00 + MO Center= -4.6D-04, -2.6D-01, 1.5D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 20.665773 5 C s 142 7.047637 5 C s + 202 -5.907651 7 C s 206 -5.181864 7 C s + 161 -4.157827 5 C dyy 249 4.121250 8 C py + 175 -4.047717 6 H s 55 -3.413696 2 C s + 14 3.260646 1 O s 205 -2.912787 7 C pz + + Vector 256 Occ=0.000000D+00 E= 3.700120D+00 + MO Center= -4.7D-02, -1.3D+00, 6.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.455643 2 C s 140 4.045634 5 C py + 202 -3.048316 7 C s 59 2.707748 2 C s + 249 2.611482 8 C py 57 2.565229 2 C py + 158 2.545227 5 C dxx 142 -2.471654 5 C s + 141 -2.379610 5 C pz 77 -2.220681 2 C dxz + + Vector 257 Occ=0.000000D+00 E= 3.798332D+00 + MO Center= -4.9D-01, 4.5D-01, 5.7D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 4.402897 5 C s 206 -3.928313 7 C s + 161 2.315047 5 C dyy 14 -2.192015 1 O s + 160 -1.927504 5 C dxz 251 1.569372 8 C s + 223 -1.462849 7 C dxy 158 1.400389 5 C dxx + 225 -1.404681 7 C dyy 175 1.364456 6 H s + + Vector 258 Occ=0.000000D+00 E= 3.799394D+00 + MO Center= 3.0D-01, 1.5D-01, -1.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 4.722326 7 C s 251 -3.956648 8 C s + 138 -3.638734 5 C s 139 -2.772962 5 C px + 206 2.716333 7 C s 249 -2.465266 8 C py + 247 -1.633394 8 C s 323 1.632811 11 H s + 14 1.617105 1 O s 303 1.574899 10 H s + + Vector 259 Occ=0.000000D+00 E= 3.862570D+00 + MO Center= 1.7D-01, 1.9D-01, 3.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.045164 5 C s 159 2.483044 5 C dxy + 206 -1.883499 7 C s 202 -1.618300 7 C s + 160 -1.564509 5 C dxz 56 1.380100 2 C px + 203 -1.352971 7 C px 205 -1.287800 7 C pz + 12 1.254908 1 O py 111 1.117163 4 H s + + Vector 260 Occ=0.000000D+00 E= 3.928345D+00 + MO Center= -1.6D-01, 2.8D-01, 7.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 4.214838 7 C s 142 4.098570 5 C s + 159 -3.269758 5 C dxy 247 2.776147 8 C s + 138 -2.671984 5 C s 226 -2.340043 7 C dyz + 251 -2.288426 8 C s 162 2.103164 5 C dyz + 203 1.941610 7 C px 158 -1.886815 5 C dxx + + Vector 261 Occ=0.000000D+00 E= 3.945707D+00 + MO Center= -4.8D-02, 3.0D-01, 1.1D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 3.087114 5 C s 248 -2.194503 8 C px + 251 -2.174133 8 C s 247 2.079479 8 C s + 139 1.943522 5 C px 379 1.802066 14 H s + 140 -1.789860 5 C py 204 1.775923 7 C py + 226 1.775042 7 C dyz 160 -1.764807 5 C dxz + + Vector 262 Occ=0.000000D+00 E= 3.959295D+00 + MO Center= 9.5D-02, -5.9D-01, 2.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 5.340110 5 C s 138 3.825423 5 C s + 14 -2.528395 1 O s 176 -2.314359 6 H s + 175 -2.215149 6 H s 206 -2.044770 7 C s + 92 1.484382 3 H s 59 -1.411113 2 C s + 57 1.253568 2 C py 77 1.204397 2 C dxz + + Vector 263 Occ=0.000000D+00 E= 3.990207D+00 + MO Center= 1.0D-01, 1.8D-01, -1.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.589126 5 C s 142 4.737770 5 C s + 175 -2.371903 6 H s 176 -2.127200 6 H s + 249 1.846176 8 C py 203 -1.566602 7 C px + 250 -1.491222 8 C pz 251 -1.418946 8 C s + 160 1.369363 5 C dxz 204 1.371222 7 C py + + Vector 264 Occ=0.000000D+00 E= 3.999508D+00 + MO Center= -2.8D-02, -1.3D+00, 1.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 -4.159016 7 C s 138 3.930834 5 C s + 142 -3.193663 5 C s 141 -2.876556 5 C pz + 158 2.515537 5 C dxx 140 2.093272 5 C py + 249 2.096720 8 C py 55 2.028612 2 C s + 203 -1.903977 7 C px 175 1.592342 6 H s + + Vector 265 Occ=0.000000D+00 E= 4.004381D+00 + MO Center= -4.3D-01, 9.2D-01, -1.1D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -1.792389 7 C px 138 1.631213 5 C s + 247 -1.600175 8 C s 202 1.406753 7 C s + 222 -1.333533 7 C dxx 55 1.257793 2 C s + 139 -0.889651 5 C px 205 -0.870817 7 C pz + 268 0.838757 8 C dxy 269 -0.807708 8 C dxz + + Vector 266 Occ=0.000000D+00 E= 4.031164D+00 + MO Center= -2.6D-01, 7.2D-01, -8.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.011793 5 C s 202 -4.184880 7 C s + 247 -3.387868 8 C s 158 2.741593 5 C dxx + 249 2.621606 8 C py 203 -2.409985 7 C px + 140 2.099192 5 C py 159 1.972911 5 C dxy + 204 1.973089 7 C py 141 -1.805707 5 C pz + + Vector 267 Occ=0.000000D+00 E= 4.138670D+00 + MO Center= -1.9D-01, 9.2D-01, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 2.183796 5 C s 206 -2.063651 7 C s + 202 -1.687590 7 C s 251 1.693643 8 C s + 247 -1.462663 8 C s 285 -1.401141 9 H s + 342 1.365699 12 H s 159 1.228986 5 C dxy + 380 -1.119167 14 H s 160 1.095316 5 C dxz + + Vector 268 Occ=0.000000D+00 E= 4.164268D+00 + MO Center= 2.0D-01, -3.5D-01, -1.0D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.032345 5 C s 93 1.785760 3 H s + 10 -1.664171 1 O s 112 -1.622163 4 H s + 56 -1.606823 2 C px 77 1.410782 2 C dxz + 111 -1.296989 4 H s 323 -1.239677 11 H s + 142 1.224232 5 C s 159 -1.146065 5 C dxy + + Vector 269 Occ=0.000000D+00 E= 4.179139D+00 + MO Center= -4.3D-01, -3.3D-01, -4.0D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 2.199201 5 C dyy 361 -1.713190 13 H s + 399 -1.429306 15 H s 141 -1.392884 5 C pz + 248 1.356137 8 C px 55 -1.280964 2 C s + 10 -1.255804 1 O s 138 1.204748 5 C s + 93 1.193546 3 H s 304 -1.136585 10 H s + + Vector 270 Occ=0.000000D+00 E= 4.183044D+00 + MO Center= -4.0D-02, 6.0D-01, -6.9D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 2.089759 5 C s 202 -2.071419 7 C s + 141 1.961423 5 C pz 159 1.958485 5 C dxy + 161 -1.694602 5 C dyy 175 -1.598680 6 H s + 14 1.558955 1 O s 140 1.543555 5 C py + 162 -1.382911 5 C dyz 206 -1.271471 7 C s + + Vector 271 Occ=0.000000D+00 E= 4.219434D+00 + MO Center= -1.7D-01, -1.1D+00, 1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 2.416304 15 H s 398 2.088562 15 H s + 112 -2.016957 4 H s 202 2.014988 7 C s + 160 1.854915 5 C dxz 111 -1.798308 4 H s + 158 -1.775533 5 C dxx 140 -1.619338 5 C py + 224 1.521828 7 C dxz 58 -1.435007 2 C pz + + Vector 272 Occ=0.000000D+00 E= 4.249927D+00 + MO Center= -1.7D-01, 8.7D-01, -2.3D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 3.789578 5 C s 202 -3.457893 7 C s + 140 3.306391 5 C py 247 -2.789701 8 C s + 206 -2.494972 7 C s 380 2.424565 14 H s + 379 2.049121 14 H s 162 -2.015657 5 C dyz + 304 2.001235 10 H s 251 -1.718569 8 C s + + Vector 273 Occ=0.000000D+00 E= 4.279160D+00 + MO Center= -2.5D-01, 7.6D-01, 9.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 4.071897 7 C pz 202 3.796755 7 C s + 341 -3.458576 12 H s 140 -2.813447 5 C py + 284 -2.798008 9 H s 342 -2.760913 12 H s + 250 2.650484 8 C pz 158 -2.579488 5 C dxx + 360 2.569659 13 H s 322 2.548449 11 H s + + Vector 274 Occ=0.000000D+00 E= 4.289394D+00 + MO Center= -8.6D-02, 8.1D-01, 1.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 250 3.407880 8 C pz 203 3.129583 7 C px + 284 -2.943812 9 H s 206 -2.747182 7 C s + 205 -2.629243 7 C pz 322 2.477158 11 H s + 341 2.469365 12 H s 251 2.371386 8 C s + 360 -2.230718 13 H s 142 2.172896 5 C s + + Vector 275 Occ=0.000000D+00 E= 4.332067D+00 + MO Center= -5.1D-02, 1.0D-01, 5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 8.288331 5 C s 176 -6.417475 6 H s + 138 3.606980 5 C s 206 -3.510171 7 C s + 186 2.363130 6 H pz 141 2.182154 5 C pz + 175 -2.075234 6 H s 161 2.011525 5 C dyy + 379 -1.918944 14 H s 59 -1.836994 2 C s + + Vector 276 Occ=0.000000D+00 E= 4.395437D+00 + MO Center= 3.0D-01, -7.4D-01, -2.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.568318 5 C s 247 4.185420 8 C s + 160 -3.636117 5 C dxz 251 3.386982 8 C s + 12 -3.268086 1 O py 55 -3.216328 2 C s + 141 -3.159673 5 C pz 303 -2.717523 10 H s + 304 -2.362420 10 H s 33 -2.203317 1 O dyy + + Vector 277 Occ=0.000000D+00 E= 4.412994D+00 + MO Center= -4.1D-02, 2.9D-02, 2.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 303 3.643419 10 H s 160 3.118400 5 C dxz + 398 -2.941923 15 H s 379 -2.626454 14 H s + 304 2.458187 10 H s 399 -2.214428 15 H s + 202 2.076052 7 C s 248 -2.059031 8 C px + 203 -2.035571 7 C px 111 1.967416 4 H s + + Vector 278 Occ=0.000000D+00 E= 4.463130D+00 + MO Center= 9.1D-02, 1.9D-02, 2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.730918 5 C s 202 -4.601144 7 C s + 140 3.598513 5 C py 142 3.526590 5 C s + 248 3.539835 8 C px 204 3.108979 7 C py + 303 -3.107881 10 H s 341 -2.991021 12 H s + 398 -2.585794 15 H s 379 2.478376 14 H s + + Vector 279 Occ=0.000000D+00 E= 4.498846D+00 + MO Center= -1.3D-01, -1.2D+00, -6.9D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 7.575046 3 H s 93 5.178131 3 H s + 57 4.653383 2 C py 56 -4.373216 2 C px + 111 -4.381527 4 H s 379 -4.346157 14 H s + 112 -3.247053 4 H s 204 -2.970888 7 C py + 58 2.699600 2 C pz 380 -2.634332 14 H s + + Vector 280 Occ=0.000000D+00 E= 4.534364D+00 + MO Center= -3.6D-01, 7.0D-01, -1.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 3.858055 7 C s 379 -3.656608 14 H s + 380 -3.510341 14 H s 203 -3.453320 7 C px + 303 2.969700 10 H s 247 -2.904007 8 C s + 304 2.795398 10 H s 251 -2.575129 8 C s + 138 2.561443 5 C s 139 -2.430401 5 C px + + Vector 281 Occ=0.000000D+00 E= 4.557134D+00 + MO Center= 5.1D-02, -1.2D+00, -1.8D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 13.260147 2 C s 142 -7.732071 5 C s + 247 7.751481 8 C s 251 7.732903 8 C s + 92 -6.838547 3 H s 111 -6.584232 4 H s + 57 -5.233329 2 C py 303 -5.005005 10 H s + 112 -4.931229 4 H s 138 4.823254 5 C s + + Vector 282 Occ=0.000000D+00 E= 4.564734D+00 + MO Center= 1.9D-01, 3.2D-02, 7.9D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 398 -3.797003 15 H s 55 3.539634 2 C s + 56 2.107521 2 C px 399 -2.087658 15 H s + 142 1.886580 5 C s 92 -1.809730 3 H s + 138 -1.676592 5 C s 251 -1.677872 8 C s + 111 1.667165 4 H s 247 1.607586 8 C s + + Vector 283 Occ=0.000000D+00 E= 4.586436D+00 + MO Center= 1.1D-01, -2.2D-01, 2.6D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 398 7.392109 15 H s 58 -4.908669 2 C pz + 399 4.912928 15 H s 55 -4.634409 2 C s + 206 4.385729 7 C s 138 4.358729 5 C s + 303 -4.285999 10 H s 248 3.655484 8 C px + 379 -3.416277 14 H s 322 3.393799 11 H s + + Vector 284 Occ=0.000000D+00 E= 4.595321D+00 + MO Center= 3.0D-01, 1.3D+00, -1.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 18.638512 5 C s 249 10.925111 8 C py + 251 9.006986 8 C s 284 -8.188203 9 H s + 322 -8.126070 11 H s 203 -7.288323 7 C px + 323 -7.239113 11 H s 140 6.966569 5 C py + 285 -6.969283 9 H s 247 5.111453 8 C s + + Vector 285 Occ=0.000000D+00 E= 4.610174D+00 + MO Center= -7.1D-01, 8.3D-01, -4.6D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 12.770708 7 C s 138 9.430113 5 C s + 341 -7.608612 12 H s 251 -7.341058 8 C s + 342 -7.352344 12 H s 204 7.112406 7 C py + 203 -6.664052 7 C px 361 -6.325740 13 H s + 139 -5.984832 5 C px 360 -5.857734 13 H s + + Vector 286 Occ=0.000000D+00 E= 4.622454D+00 + MO Center= 2.4D-01, 1.3D+00, -8.6D-02, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 322 7.811876 11 H s 250 6.720344 8 C pz + 284 -6.684382 9 H s 341 -5.908364 12 H s + 138 5.674478 5 C s 323 4.758863 11 H s + 342 -4.097532 12 H s 142 3.870886 5 C s + 285 -3.559147 9 H s 203 -3.483084 7 C px + + Vector 287 Occ=0.000000D+00 E= 4.633899D+00 + MO Center= -9.9D-01, 5.2D-01, -3.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 13.120774 7 C s 138 11.596851 5 C s + 203 -8.750359 7 C px 360 -8.247118 13 H s + 361 -7.513612 13 H s 142 -6.610695 5 C s + 379 -6.241705 14 H s 205 -6.197632 7 C pz + 202 5.987846 7 C s 380 -5.809300 14 H s + + Vector 288 Occ=0.000000D+00 E= 4.639448D+00 + MO Center= -3.8D-02, 1.0D-01, -1.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 8.832683 8 C s 55 -6.860403 2 C s + 138 6.789053 5 C s 303 -6.734465 10 H s + 247 6.607011 8 C s 360 6.014124 13 H s + 248 5.750004 8 C px 111 5.462320 4 H s + 304 -5.411376 10 H s 205 4.479194 7 C pz + + Vector 289 Occ=0.000000D+00 E= 4.661628D+00 + MO Center= -4.5D-01, 6.8D-01, 6.0D-02, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 6.141750 12 H s 342 4.667738 12 H s + 206 -4.457850 7 C s 251 4.422132 8 C s + 284 -3.888990 9 H s 203 3.770135 7 C px + 205 -3.632166 7 C pz 360 -3.482212 13 H s + 202 -3.252185 7 C s 92 -3.070316 3 H s + + Vector 290 Occ=0.000000D+00 E= 4.678635D+00 + MO Center= 2.7D-04, 3.1D-01, 1.5D-01, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 303 4.676430 10 H s 202 3.571973 7 C s + 304 3.362804 10 H s 92 -3.193362 3 H s + 111 3.208886 4 H s 322 -3.046278 11 H s + 379 -3.033041 14 H s 284 2.996909 9 H s + 250 -2.960599 8 C pz 341 -2.899728 12 H s + + Vector 291 Occ=0.000000D+00 E= 4.709619D+00 + MO Center= -1.8D-01, -5.6D-01, 1.4D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 3.710015 7 C s 398 3.250027 15 H s + 111 -3.078425 4 H s 203 -2.649233 7 C px + 138 2.590336 5 C s 247 -2.579933 8 C s + 58 -2.414637 2 C pz 379 -2.340771 14 H s + 284 2.322737 9 H s 399 2.248409 15 H s + + Vector 292 Occ=0.000000D+00 E= 4.718132D+00 + MO Center= -2.4D-01, -8.3D-01, 2.9D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 379 5.105128 14 H s 398 4.363346 15 H s + 380 3.666316 14 H s 203 3.479896 7 C px + 111 -3.161161 4 H s 58 -2.828687 2 C pz + 202 -2.801898 7 C s 206 -2.600710 7 C s + 56 -2.165761 2 C px 112 -2.160465 4 H s + + Vector 293 Occ=0.000000D+00 E= 4.757200D+00 + MO Center= -6.9D-02, -2.3D-01, 8.5D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 4.351981 5 C s 206 -3.664639 7 C s + 176 -3.382466 6 H s 204 -3.349404 7 C py + 248 -3.061456 8 C px 303 3.055287 10 H s + 175 -2.836914 6 H s 341 2.745842 12 H s + 379 -2.629364 14 H s 138 -2.583509 5 C s + + Vector 294 Occ=0.000000D+00 E= 4.781300D+00 + MO Center= 1.6D-01, -1.1D+00, -2.5D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 3.425259 3 H s 138 3.258128 5 C s + 140 -2.701999 5 C py 175 -2.484941 6 H s + 202 2.427824 7 C s 12 -2.399303 1 O py + 251 -2.285834 8 C s 56 -2.268390 2 C px + 142 2.268636 5 C s 303 2.275412 10 H s + + Vector 295 Occ=0.000000D+00 E= 4.795167D+00 + MO Center= 4.2D-02, -1.2D+00, 3.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 8.026723 5 C s 203 6.466277 7 C px + 138 -6.325214 5 C s 175 -6.272636 6 H s + 141 6.062787 5 C pz 176 -5.496677 6 H s + 206 -5.308132 7 C s 140 -5.099639 5 C py + 202 4.230218 7 C s 249 -3.646480 8 C py + + Vector 296 Occ=0.000000D+00 E= 4.830550D+00 + MO Center= -1.4D-01, 1.0D-01, 4.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 -10.417436 6 H s 142 10.070047 5 C s + 176 -8.620169 6 H s 141 8.307728 5 C pz + 202 3.716518 7 C s 138 3.298485 5 C s + 59 -3.263856 2 C s 206 -3.180751 7 C s + 186 2.995698 6 H pz 140 -2.776222 5 C py + + Vector 297 Occ=0.000000D+00 E= 4.850969D+00 + MO Center= -3.0D-01, 9.8D-01, -7.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 2.533149 7 C fxyz 284 -2.531014 9 H s + 341 2.426981 12 H s 206 -2.173190 7 C s + 251 2.048534 8 C s 278 -1.790457 8 C fxzz + 249 1.716760 8 C py 204 -1.671465 7 C py + 285 -1.599177 9 H s 247 1.500636 8 C s + + Vector 298 Occ=0.000000D+00 E= 4.863874D+00 + MO Center= -1.4D-01, 3.2D-01, 9.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 6.522519 7 C s 142 -5.858633 5 C s + 175 5.878597 6 H s 141 -5.326093 5 C pz + 176 4.963673 6 H s 138 -4.469525 5 C s + 251 -3.925629 8 C s 322 2.863356 11 H s + 247 -2.738971 8 C s 323 2.385092 11 H s + + Vector 299 Occ=0.000000D+00 E= 4.913512D+00 + MO Center= -4.8D-01, 6.7D-01, 1.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 4.042052 7 C s 247 -4.008050 8 C s + 360 -3.967115 13 H s 139 -3.670270 5 C px + 251 -3.656303 8 C s 175 -2.776317 6 H s + 322 2.705604 11 H s 141 2.687533 5 C pz + 55 -2.664124 2 C s 361 -2.456454 13 H s + + Vector 300 Occ=0.000000D+00 E= 4.932851D+00 + MO Center= -1.0D-01, 5.1D-01, 1.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 1.999495 6 H s 202 -1.933314 7 C s + 281 1.924786 8 C fyzz 341 1.910184 12 H s + 236 1.837568 7 C fyzz 247 -1.663873 8 C s + 205 -1.602979 7 C pz 138 -1.582649 5 C s + 360 -1.389535 13 H s 278 -1.312221 8 C fxzz + + Vector 301 Occ=0.000000D+00 E= 4.963842D+00 + MO Center= 2.8D-03, -1.6D+00, 1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 3.745092 4 H s 398 -2.741052 15 H s + 175 1.979072 6 H s 56 1.955427 2 C px + 138 -1.946347 5 C s 176 1.931762 6 H s + 142 -1.851434 5 C s 379 -1.853225 14 H s + 202 1.733580 7 C s 141 -1.697819 5 C pz + + Vector 302 Occ=0.000000D+00 E= 4.970631D+00 + MO Center= 2.9D-02, -1.3D+00, 1.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 4.025342 3 H s 398 -2.453676 15 H s + 85 -2.413488 2 C fxyz 71 2.147206 2 C dxz + 77 2.094218 2 C dxz 58 2.060830 2 C pz + 93 1.855097 3 H s 59 -1.829362 2 C s + 55 -1.785731 2 C s 57 1.517712 2 C py + + Vector 303 Occ=0.000000D+00 E= 4.997489D+00 + MO Center= -2.5D-01, -2.2D-01, 2.8D-02, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 10.386353 5 C s 55 -5.380794 2 C s + 202 -4.378998 7 C s 203 -3.832579 7 C px + 249 3.474470 8 C py 92 2.885899 3 H s + 204 2.826069 7 C py 159 2.736715 5 C dxy + 158 2.674190 5 C dxx 226 2.374144 7 C dyz + + Vector 304 Occ=0.000000D+00 E= 5.003623D+00 + MO Center= -1.3D-01, -8.1D-01, 1.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.507967 2 C s 202 4.714770 7 C s + 111 -3.293671 4 H s 247 2.818822 8 C s + 142 2.593673 5 C s 398 -2.506760 15 H s + 14 -2.425489 1 O s 138 -2.409967 5 C s + 57 2.218299 2 C py 10 -2.013009 1 O s + + Vector 305 Occ=0.000000D+00 E= 5.012413D+00 + MO Center= 6.1D-01, 1.1D+00, 3.2D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 322 3.469019 11 H s 55 3.399871 2 C s + 250 3.333688 8 C pz 284 -2.857328 9 H s + 277 -2.439612 8 C fxyz 138 -2.263725 5 C s + 269 -2.214772 8 C dxz 141 -1.831034 5 C pz + 323 1.734292 11 H s 398 -1.612190 15 H s + + Vector 306 Occ=0.000000D+00 E= 5.036865D+00 + MO Center= -3.7D-01, 9.4D-01, -1.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.048225 7 C s 360 -3.832111 13 H s + 249 -3.618140 8 C py 284 3.273600 9 H s + 141 3.049694 5 C pz 303 -2.821611 10 H s + 138 -2.616064 5 C s 175 -2.161298 6 H s + 158 -2.059126 5 C dxx 203 1.941640 7 C px + + Vector 307 Occ=0.000000D+00 E= 5.044749D+00 + MO Center= -3.0D-02, 1.2D+00, -1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 303 4.464865 10 H s 142 4.379586 5 C s + 248 -3.454592 8 C px 360 -3.214945 13 H s + 206 -3.159306 7 C s 284 -2.961472 9 H s + 141 2.832681 5 C pz 205 -2.810252 7 C pz + 249 2.459967 8 C py 379 2.463627 14 H s + + Vector 308 Occ=0.000000D+00 E= 5.049102D+00 + MO Center= -1.2D+00, 5.8D-01, -1.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 -4.521146 12 H s 379 4.491871 14 H s + 204 4.193156 7 C py 138 -3.825430 5 C s + 55 3.580683 2 C s 142 3.525266 5 C s + 251 -3.363750 8 C s 226 3.317543 7 C dyz + 140 -2.792754 5 C py 232 -2.469967 7 C fxyz + + Vector 309 Occ=0.000000D+00 E= 5.069558D+00 + MO Center= 3.1D-01, 1.0D+00, -9.4D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 7.290483 5 C s 142 7.232862 5 C s + 176 -5.433106 6 H s 175 -4.804320 6 H s + 247 4.815890 8 C s 322 -4.825835 11 H s + 206 -3.357345 7 C s 141 3.087570 5 C pz + 14 -2.689601 1 O s 323 -2.471374 11 H s + + Vector 310 Occ=0.000000D+00 E= 5.115048D+00 + MO Center= 1.8D-02, 8.9D-01, 1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 4.471920 5 C s 175 -4.077476 6 H s + 142 3.672342 5 C s 176 -3.121100 6 H s + 202 2.893540 7 C s 247 2.702700 8 C s + 284 -1.968976 9 H s 172 -1.956547 5 C fyzz + 303 -1.949954 10 H s 140 -1.847169 5 C py + + Vector 311 Occ=0.000000D+00 E= 5.129546D+00 + MO Center= -2.6D-01, 7.8D-01, 1.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.807046 5 C s 205 -3.425791 7 C pz + 160 -2.826386 5 C dxz 360 -2.704151 13 H s + 202 -2.584826 7 C s 158 2.371846 5 C dxx + 169 -2.339040 5 C fxzz 249 2.177438 8 C py + 303 -2.059112 10 H s 55 -2.010694 2 C s + + Vector 312 Occ=0.000000D+00 E= 5.212263D+00 + MO Center= 2.9D-01, -4.8D-01, -2.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 160 4.618774 5 C dxz 206 3.337381 7 C s + 139 -3.111278 5 C px 247 -2.862150 8 C s + 203 -2.805876 7 C px 159 2.615094 5 C dxy + 204 2.568147 7 C py 138 2.377739 5 C s + 162 2.127653 5 C dyz 251 -1.932539 8 C s + + Vector 313 Occ=0.000000D+00 E= 5.434174D+00 + MO Center= 4.6D-02, 5.7D-01, 3.2D-02, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.513530 5 C s 160 -2.430088 5 C dxz + 140 -2.257025 5 C py 153 2.235230 5 C dxy + 55 -2.195169 2 C s 142 2.086110 5 C s + 14 -1.964490 1 O s 216 1.934453 7 C dxx + 276 1.922497 8 C fxyy 167 1.878967 5 C fxyy + + Vector 314 Occ=0.000000D+00 E= 5.472407D+00 + MO Center= 1.0D-01, -3.8D-01, -1.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.626923 1 O s 162 -3.222513 5 C dyz + 140 3.189480 5 C py 11 -2.627292 1 O px + 138 -2.539842 5 C s 142 -2.519912 5 C s + 160 -2.404959 5 C dxz 202 -2.412275 7 C s + 141 2.315284 5 C pz 206 -2.148729 7 C s + + Vector 315 Occ=0.000000D+00 E= 5.530777D+00 + MO Center= 3.9D-01, -6.6D-01, -2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.162636 5 C s 202 -7.986723 7 C s + 140 7.880956 5 C py 203 -6.159939 7 C px + 247 -5.268027 8 C s 142 -5.226126 5 C s + 158 5.099045 5 C dxx 249 4.505351 8 C py + 139 -4.012525 5 C px 14 3.785426 1 O s + + Vector 316 Occ=0.000000D+00 E= 5.596758D+00 + MO Center= 3.5D-01, -4.5D-01, -1.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.699148 2 C s 142 1.778365 5 C s + 38 1.748888 1 O fxxz 167 1.723098 5 C fxyy + 175 -1.635487 6 H s 141 1.600367 5 C pz + 176 -1.534646 6 H s 152 1.257740 5 C dxx + 57 1.234179 2 C py 202 1.238332 7 C s + + Vector 317 Occ=0.000000D+00 E= 5.693477D+00 + MO Center= 1.6D-01, 6.7D-02, -3.4D-03, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 152 -2.775176 5 C dxx 57 2.757642 2 C py + 165 -2.476828 5 C fxxy 55 2.146025 2 C s + 276 -2.110466 8 C fxyy 167 -2.057035 5 C fxyy + 140 2.025577 5 C py 134 2.011127 5 C s + 155 -1.968667 5 C dyy 216 1.948746 7 C dxx + + Vector 318 Occ=0.000000D+00 E= 5.802955D+00 + MO Center= 4.7D-01, -6.5D-01, -2.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 10.191525 5 C py 12 7.431526 1 O py + 202 -6.126042 7 C s 55 5.903661 2 C s + 247 -5.716753 8 C s 139 -4.950353 5 C px + 203 -4.513423 7 C px 57 4.058371 2 C py + 142 -3.974945 5 C s 34 2.801031 1 O dyz + + Vector 319 Occ=0.000000D+00 E= 5.907626D+00 + MO Center= 4.1D-01, -7.0D-01, -2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 2.357620 5 C s 44 2.146980 1 O fyzz + 140 -1.810167 5 C py 55 -1.720556 2 C s + 175 -1.665009 6 H s 37 -1.647988 1 O fxxy + 202 1.446348 7 C s 31 1.412607 1 O dxy + 159 1.334169 5 C dxy 162 1.330860 5 C dyz + + Vector 320 Occ=0.000000D+00 E= 5.948036D+00 + MO Center= 4.0D-01, -7.3D-01, -2.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 2.274063 5 C s 39 1.941933 1 O fxyy + 138 1.693381 5 C s 43 1.568892 1 O fyyz + 82 -1.245041 2 C fxxy 175 -1.234547 6 H s + 176 -1.231963 6 H s 55 -1.125447 2 C s + 89 1.116581 2 C fyzz 160 1.045329 5 C dxz + + Vector 321 Occ=0.000000D+00 E= 6.123271D+00 + MO Center= 4.0D-01, -7.2D-01, -1.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 2.198334 1 O fxyz 142 -2.157851 5 C s + 141 -1.984614 5 C pz 206 1.778957 7 C s + 203 -1.757812 7 C px 175 1.681234 6 H s + 176 1.676933 6 H s 138 1.611563 5 C s + 160 1.590627 5 C dxz 247 -1.578038 8 C s + + Vector 322 Occ=0.000000D+00 E= 6.425834D+00 + MO Center= 3.2D-01, -6.1D-01, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.937838 5 C s 40 2.583522 1 O fxyz + 55 -2.470605 2 C s 12 -2.375477 1 O py + 203 -2.162483 7 C px 34 -1.687766 1 O dyz + 155 1.650162 5 C dyy 31 1.598436 1 O dxy + 134 -1.568201 5 C s 167 1.521294 5 C fxyy + + Vector 323 Occ=0.000000D+00 E= 6.640023D+00 + MO Center= 4.3D-01, -8.3D-01, -2.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 7.112209 1 O s 142 -4.980597 5 C s + 138 -4.297899 5 C s 14 3.642086 1 O s + 43 2.464604 1 O fyyz 39 -2.246911 1 O fxyy + 30 -2.074548 1 O dxx 35 -1.988835 1 O dzz + 72 -1.891024 2 C dyy 203 1.881509 7 C px + + Vector 324 Occ=0.000000D+00 E= 7.111782D+00 + MO Center= -6.3D-02, -1.8D+00, 3.0D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 4.259909 2 C pz 52 3.360134 2 C px + 58 -3.276599 2 C pz 74 2.948640 2 C dzz + 406 2.901650 15 H pz 398 2.887017 15 H s + 415 -2.692461 15 H dzz 56 -2.601351 2 C px + 111 -2.441788 4 H s 69 -2.136313 2 C dxx + + Vector 325 Occ=0.000000D+00 E= 7.198222D+00 + MO Center= -6.5D-01, 9.4D-01, -2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 4.798195 5 C s 205 -4.800830 7 C pz + 201 4.440495 7 C pz 202 -3.754793 7 C s + 141 -3.417871 5 C pz 140 3.224217 5 C py + 250 -3.168140 8 C pz 176 3.139381 6 H s + 360 -3.102443 13 H s 158 3.001394 5 C dxx + + Vector 326 Occ=0.000000D+00 E= 7.209065D+00 + MO Center= -5.7D-02, -1.1D+00, 1.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.195364 2 C s 142 -4.195129 5 C s + 52 3.495786 2 C px 56 -2.923626 2 C px + 206 2.742198 7 C s 111 -2.645960 4 H s + 117 2.499419 4 H px 54 -2.459318 2 C pz + 69 -2.388328 2 C dxx 123 2.300272 4 H dxx + + Vector 327 Occ=0.000000D+00 E= 7.240267D+00 + MO Center= 1.4D-01, 1.2D+00, -1.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 250 -4.144003 8 C pz 246 4.060137 8 C pz + 251 3.449178 8 C s 322 -3.409011 11 H s + 323 -2.843593 11 H s 201 -2.569140 7 C pz + 138 2.451262 5 C s 203 -2.431377 7 C px + 339 2.267422 11 H dzz 330 2.249759 11 H pz + + Vector 328 Occ=0.000000D+00 E= 7.260715D+00 + MO Center= 7.2D-02, 3.9D-01, 3.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.744436 5 C s 141 -8.498609 5 C pz + 203 -8.409020 7 C px 206 6.395670 7 C s + 140 6.149223 5 C py 202 -5.622160 7 C s + 248 5.599845 8 C px 175 4.906682 6 H s + 158 4.661816 5 C dxx 142 -4.571738 5 C s + + Vector 329 Occ=0.000000D+00 E= 7.278776D+00 + MO Center= -4.0D-01, 5.3D-01, 2.7D-02, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 3.109851 7 C py 138 3.034621 5 C s + 200 -2.570217 7 C py 217 2.428261 7 C dxy + 379 2.133783 14 H s 247 -1.930183 8 C s + 141 1.759592 5 C pz 380 1.754675 14 H s + 202 -1.700533 7 C s 142 1.580771 5 C s + + Vector 330 Occ=0.000000D+00 E= 7.315705D+00 + MO Center= 2.7D-01, 1.1D+00, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 10.098674 5 C s 203 -6.848268 7 C px + 249 5.930731 8 C py 202 -5.651900 7 C s + 141 -5.119402 5 C pz 140 4.602638 5 C py + 142 -4.085263 5 C s 247 -3.227654 8 C s + 158 3.112488 5 C dxx 251 2.701018 8 C s + + Vector 331 Occ=0.000000D+00 E= 7.364470D+00 + MO Center= 7.5D-02, 6.5D-02, -7.1D-03, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.432739 1 O s 140 -2.578565 5 C py + 142 -2.151512 5 C s 138 -2.027693 5 C s + 30 -1.933853 1 O dxx 33 -1.927086 1 O dyy + 35 -1.865775 1 O dzz 203 1.807343 7 C px + 202 1.756796 7 C s 24 -1.519777 1 O dxx + + Vector 332 Occ=0.000000D+00 E= 7.393724D+00 + MO Center= -2.5D-01, -1.5D-01, 3.1D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.582229 7 C s 138 -6.057739 5 C s + 140 -5.720948 5 C py 55 5.305008 2 C s + 247 4.011494 8 C s 249 -3.842372 8 C py + 204 -3.107349 7 C py 162 2.920391 5 C dyz + 158 -2.778390 5 C dxx 379 -2.673154 14 H s + + Vector 333 Occ=0.000000D+00 E= 7.403940D+00 + MO Center= -7.5D-02, -1.2D-01, -1.5D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.968016 1 O s 142 -4.588982 5 C s + 33 -4.005244 1 O dyy 30 -3.467196 1 O dxx + 35 -3.449801 1 O dzz 141 -3.072401 5 C pz + 29 -2.740271 1 O dzz 24 -2.722377 1 O dxx + 206 2.661222 7 C s 27 -2.538058 1 O dyy + + Vector 334 Occ=0.000000D+00 E= 7.468805D+00 + MO Center= 2.6D-02, 1.2D-01, 1.6D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.048714 5 C s 251 4.814770 8 C s + 55 -4.206533 2 C s 247 4.084754 8 C s + 249 3.790375 8 C py 141 -3.193285 5 C pz + 248 2.877725 8 C px 202 -2.597499 7 C s + 33 -2.535885 1 O dyy 57 2.385023 2 C py + + Vector 335 Occ=0.000000D+00 E= 7.505410D+00 + MO Center= -2.7D-01, -1.4D-02, 1.2D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.530232 5 C s 203 -6.452582 7 C px + 206 5.842068 7 C s 55 -5.432695 2 C s + 57 3.861840 2 C py 139 -3.571286 5 C px + 204 3.477109 7 C py 247 -3.031518 8 C s + 141 -2.966043 5 C pz 341 -2.911754 12 H s + + Vector 336 Occ=0.000000D+00 E= 7.534502D+00 + MO Center= -2.4D-01, 4.8D-01, 4.0D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.954796 5 C s 203 -7.346119 7 C px + 206 5.222170 7 C s 142 -5.010054 5 C s + 141 -4.153368 5 C pz 140 3.844946 5 C py + 139 -3.786282 5 C px 249 3.029231 8 C py + 222 -2.742199 7 C dxx 341 -2.695205 12 H s + + Vector 337 Occ=0.000000D+00 E= 7.569561D+00 + MO Center= 2.1D-01, -3.8D-01, 9.8D-02, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.905039 5 C s 202 -7.051528 7 C s + 249 5.989353 8 C py 251 4.575048 8 C s + 141 -4.372152 5 C pz 142 -4.092674 5 C s + 140 3.481663 5 C py 248 3.083648 8 C px + 284 -2.777668 9 H s 203 -2.635660 7 C px + + Vector 338 Occ=0.000000D+00 E= 7.597433D+00 + MO Center= -2.6D-01, 2.4D-01, 1.4D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 5.663566 8 C s 203 4.450759 7 C px + 251 3.967498 8 C s 206 -3.127736 7 C s + 55 2.795957 2 C s 139 2.741454 5 C px + 138 -2.638117 5 C s 303 -2.174663 10 H s + 379 2.103487 14 H s 248 2.061116 8 C px + + Vector 339 Occ=0.000000D+00 E= 7.632456D+00 + MO Center= -1.5D-01, 2.7D-01, 1.7D-02, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 13.503870 5 C s 203 -4.752518 7 C px + 247 4.668695 8 C s 251 3.695195 8 C s + 202 3.378586 7 C s 57 -3.195813 2 C py + 248 3.117333 8 C px 206 2.888429 7 C s + 249 2.749089 8 C py 175 -2.542272 6 H s + + Vector 340 Occ=0.000000D+00 E= 7.695717D+00 + MO Center= 1.2D-01, -1.1D+00, 8.3D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 12.319108 5 C s 202 -4.851370 7 C s + 249 4.478602 8 C py 203 -3.591124 7 C px + 140 3.400625 5 C py 142 3.026942 5 C s + 248 2.946288 8 C px 55 -2.878970 2 C s + 57 2.644476 2 C py 251 2.442943 8 C s + + Vector 341 Occ=0.000000D+00 E= 7.778623D+00 + MO Center= -2.0D-02, 8.0D-01, 1.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.395470 5 C s 140 3.226606 5 C py + 203 -2.967721 7 C px 202 -2.826634 7 C s + 250 -2.772146 8 C pz 249 2.617314 8 C py + 322 -2.215700 11 H s 251 2.173635 8 C s + 204 1.786122 7 C py 323 -1.645064 11 H s + + Vector 342 Occ=0.000000D+00 E= 7.843977D+00 + MO Center= -1.4D-01, 6.3D-01, 1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.147638 5 C s 247 -4.087822 8 C s + 203 -3.900830 7 C px 139 -3.234663 5 C px + 205 -3.239327 7 C pz 249 3.209834 8 C py + 140 2.993737 5 C py 202 -2.971496 7 C s + 206 2.679681 7 C s 158 2.514923 5 C dxx + + Vector 343 Occ=0.000000D+00 E= 8.064602D+00 + MO Center= -2.7D-01, 8.4D-01, 2.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 6.036690 8 C s 202 -5.317329 7 C s + 139 5.268415 5 C px 206 -5.124742 7 C s + 203 4.659389 7 C px 251 4.269214 8 C s + 138 -3.696725 5 C s 221 3.502046 7 C dzz + 219 3.308103 7 C dyy 266 -2.961726 8 C dzz + + Vector 344 Occ=0.000000D+00 E= 8.203881D+00 + MO Center= -7.1D-01, -3.1D-01, 1.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.234718 5 C s 201 1.840158 7 C pz + 142 1.743422 5 C s 202 -1.598724 7 C s + 52 1.517067 2 C px 140 1.365719 5 C py + 54 1.340343 2 C pz 249 1.318564 8 C py + 251 -1.218421 8 C s 220 1.134803 7 C dyz + + Vector 345 Occ=0.000000D+00 E= 8.211390D+00 + MO Center= 2.2D-01, 6.1D-02, 2.3D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 251 -1.207075 8 C s 52 1.190849 2 C px + 201 -1.167498 7 C pz 246 -1.076345 8 C pz + 140 -0.976837 5 C py 221 0.747505 7 C dzz + 206 0.743148 7 C s 86 -0.689872 2 C fxzz + 401 -0.643722 15 H px 266 0.638795 8 C dzz + + Vector 346 Occ=0.000000D+00 E= 8.227518D+00 + MO Center= 7.1D-03, 4.8D-01, -9.9D-02, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 2.961809 5 C s 206 1.420919 7 C s + 201 1.160946 7 C pz 203 -1.164038 7 C px + 140 1.149981 5 C py 205 -1.060140 7 C pz + 361 -0.842311 13 H s 52 0.801362 2 C px + 134 0.759082 5 C s 249 0.752342 8 C py + + Vector 347 Occ=0.000000D+00 E= 8.240526D+00 + MO Center= -3.6D-03, -1.7D+00, -1.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 3.001638 2 C pz 202 -2.004157 7 C s + 251 1.635913 8 C s 247 -1.552402 8 C s + 206 -1.422381 7 C s 74 1.275941 2 C dzz + 83 -1.251377 2 C fxxz 406 1.223040 15 H pz + 88 -1.149325 2 C fyyz 200 -1.077171 7 C py + + Vector 348 Occ=0.000000D+00 E= 8.248854D+00 + MO Center= 5.5D-01, 9.3D-01, 6.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 246 3.291216 8 C pz 138 2.420779 5 C s + 201 -1.813616 7 C pz 275 -1.560567 8 C fxxz + 250 -1.454118 8 C pz 266 -1.380797 8 C dzz + 203 -1.183667 7 C px 330 1.161339 11 H pz + 140 1.104692 5 C py 280 -1.061432 8 C fyyz + + Vector 349 Occ=0.000000D+00 E= 8.259716D+00 + MO Center= -9.9D-01, 3.8D-01, -1.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 2.600067 7 C pz 246 1.475041 8 C pz + 140 1.440413 5 C py 230 -1.240259 7 C fxxz + 55 1.219504 2 C s 220 1.108817 7 C dyz + 221 -1.053075 7 C dzz 205 -0.974685 7 C pz + 368 0.918445 13 H pz 384 -0.858271 14 H pz + + Vector 350 Occ=0.000000D+00 E= 8.269278D+00 + MO Center= -2.0D-01, -6.4D-01, 6.2D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 4.032277 5 C s 247 2.750879 8 C s + 52 2.174420 2 C px 203 -1.753421 7 C px + 140 1.731285 5 C py 266 -1.689398 8 C dzz + 202 1.596626 7 C s 157 -1.518074 5 C dzz + 134 1.378009 5 C s 248 1.367306 8 C px + + Vector 351 Occ=0.000000D+00 E= 8.277665D+00 + MO Center= -2.0D-01, 8.3D-01, 1.1D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 2.749708 5 C s 247 2.052733 8 C s + 138 1.716155 5 C s 200 1.626790 7 C py + 206 -1.540808 7 C s 244 -1.545626 8 C px + 160 -1.476497 5 C dxz 261 -1.427292 8 C dxx + 141 1.332641 5 C pz 217 -1.295793 7 C dxy + + Vector 352 Occ=0.000000D+00 E= 8.315455D+00 + MO Center= 1.9D-02, 1.1D+00, -4.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 3.075569 5 C s 142 -2.255813 5 C s + 244 2.210030 8 C px 200 1.905908 7 C py + 203 -1.873159 7 C px 245 -1.633482 8 C py + 59 1.600853 2 C s 249 1.395277 8 C py + 217 -1.321107 7 C dxy 265 -1.241928 8 C dyz + + Vector 353 Occ=0.000000D+00 E= 8.351024D+00 + MO Center= -3.1D-01, 3.3D-01, -1.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.874587 5 C s 247 3.525113 8 C s + 140 3.229167 5 C py 248 2.583689 8 C px + 157 -2.241103 5 C dzz 266 -2.127000 8 C dzz + 203 -2.066911 7 C px 221 -2.005724 7 C dzz + 261 -1.901240 8 C dxx 202 1.883403 7 C s + + Vector 354 Occ=0.000000D+00 E= 8.424656D+00 + MO Center= -1.1D-01, -3.6D-01, 3.5D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 -4.859907 7 C s 142 4.705123 5 C s + 55 -3.281123 2 C s 158 -2.439946 5 C dxx + 140 -2.323620 5 C py 247 2.103389 8 C s + 57 -1.982672 2 C py 59 -1.816892 2 C s + 251 1.719895 8 C s 143 -1.678495 5 C px + + Vector 355 Occ=0.000000D+00 E= 8.441104D+00 + MO Center= -4.5D-01, -5.3D-01, 7.5D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 5.323795 5 C s 142 3.356122 5 C s + 55 2.821985 2 C s 203 -2.547686 7 C px + 140 2.405909 5 C py 57 1.976508 2 C py + 249 1.972108 8 C py 134 1.829296 5 C s + 251 -1.835149 8 C s 161 -1.710664 5 C dyy + + Vector 356 Occ=0.000000D+00 E= 8.457726D+00 + MO Center= -1.1D-01, 5.6D-02, 7.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 6.785338 5 C s 203 -3.494296 7 C px + 247 -3.307637 8 C s 139 -2.988453 5 C px + 55 -2.956195 2 C s 251 -2.939310 8 C s + 206 2.859500 7 C s 204 1.697203 7 C py + 198 -1.581997 7 C s 342 -1.553643 12 H s + + Vector 357 Occ=0.000000D+00 E= 8.484543D+00 + MO Center= -2.1D-01, -8.9D-01, 3.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 11.248003 5 C s 202 -6.455178 7 C s + 203 -5.213813 7 C px 140 4.960544 5 C py + 247 -4.320872 8 C s 249 3.578439 8 C py + 139 -3.232783 5 C px 158 2.800729 5 C dxx + 248 2.676777 8 C px 142 -2.644226 5 C s + + Vector 358 Occ=0.000000D+00 E= 8.503516D+00 + MO Center= -1.2D-01, 1.1D+00, -4.7D-02, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 206 2.635257 7 C s 203 -2.264085 7 C px + 202 1.826596 7 C s 57 1.760075 2 C py + 245 1.558651 8 C py 160 -1.337177 5 C dxz + 138 1.322650 5 C s 222 -1.158907 7 C dxx + 51 1.151205 2 C s 379 -1.148249 14 H s + + Vector 359 Occ=0.000000D+00 E= 8.507047D+00 + MO Center= -6.1D-01, 7.3D-01, 1.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 3.678787 8 C s 206 -2.733964 7 C s + 251 2.491914 8 C s 140 -2.361786 5 C py + 139 2.187218 5 C px 203 2.036181 7 C px + 202 1.935456 7 C s 220 1.823739 7 C dyz + 200 1.634126 7 C py 205 1.526395 7 C pz + + Vector 360 Occ=0.000000D+00 E= 8.519616D+00 + MO Center= 5.1D-01, 9.2D-01, -1.3D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 2.745399 7 C s 140 -2.463462 5 C py + 251 -1.931602 8 C s 263 -1.731360 8 C dxz + 244 -1.509868 8 C px 265 1.503330 8 C dyz + 142 1.489672 5 C s 245 1.457370 8 C py + 206 1.223945 7 C s 291 1.096235 9 H py + + Vector 361 Occ=0.000000D+00 E= 8.528632D+00 + MO Center= 2.2D-01, 7.3D-02, -2.8D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 247 3.436544 8 C s 202 3.167324 7 C s + 203 2.720409 7 C px 138 -2.544975 5 C s + 142 2.346558 5 C s 158 -2.222845 5 C dxx + 55 2.036102 2 C s 140 -1.986487 5 C py + 141 1.945870 5 C pz 175 -1.569800 6 H s + + Vector 362 Occ=0.000000D+00 E= 8.554829D+00 + MO Center= -5.3D-01, 8.1D-01, -6.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 3.664547 7 C s 138 -3.051902 5 C s + 247 2.643893 8 C s 140 -2.101376 5 C py + 158 -1.882537 5 C dxx 203 1.608599 7 C px + 14 1.541864 1 O s 201 1.471923 7 C pz + 221 -1.466960 7 C dzz 249 -1.328566 8 C py + + Vector 363 Occ=0.000000D+00 E= 8.562660D+00 + MO Center= -1.5D-01, -6.1D-02, 3.6D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 9.586293 5 C s 140 4.835746 5 C py + 249 4.126714 8 C py 251 4.138887 8 C s + 203 -3.994218 7 C px 14 2.433162 1 O s + 202 -2.439564 7 C s 142 -2.084756 5 C s + 159 2.067391 5 C dxy 161 -1.997760 5 C dyy + + Vector 364 Occ=0.000000D+00 E= 8.631978D+00 + MO Center= -4.4D-01, -2.3D-01, 4.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.333606 7 C s 140 -4.077959 5 C py + 142 2.544471 5 C s 138 -2.180526 5 C s + 247 2.139598 8 C s 248 -1.961135 8 C px + 249 -1.879317 8 C py 160 -1.855582 5 C dxz + 55 -1.660177 2 C s 175 -1.587769 6 H s + + Vector 365 Occ=0.000000D+00 E= 8.751272D+00 + MO Center= -2.7D-01, 5.4D-01, 1.3D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 8.657894 7 C s 247 6.908547 8 C s + 140 -5.778710 5 C py 142 5.050389 5 C s + 141 4.874088 5 C pz 176 -4.309127 6 H s + 175 -4.151931 6 H s 55 -3.826817 2 C s + 158 -3.791789 5 C dxx 201 -3.752007 7 C pz + + Vector 366 Occ=0.000000D+00 E= 8.825314D+00 + MO Center= 2.5D-02, -1.2D+00, 7.4D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 7.123654 2 C s 138 -3.738574 5 C s + 69 -3.321175 2 C dxx 74 -3.092601 2 C dzz + 202 3.006681 7 C s 140 -2.980955 5 C py + 71 -2.479524 2 C dxz 52 2.251731 2 C px + 201 -2.142028 7 C pz 83 2.094540 2 C fxxz + + Vector 367 Occ=0.000000D+00 E= 8.961183D+00 + MO Center= -7.9D-03, 7.7D-01, 1.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 4.304371 5 C s 140 3.925178 5 C py + 198 3.897357 7 C s 203 -3.700706 7 C px + 244 3.294883 8 C px 221 -3.041518 7 C dzz + 266 -3.019952 8 C dzz 249 2.959645 8 C py + 141 -2.923640 5 C pz 142 -2.732388 5 C s + + Vector 368 Occ=0.000000D+00 E= 8.994085D+00 + MO Center= -1.7D-01, 7.3D-01, 5.4D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 217 -4.427259 7 C dxy 200 4.148652 7 C py + 247 -3.928166 8 C s 262 -3.490099 8 C dxy + 243 -3.433820 8 C s 232 -2.994812 7 C fxyz + 261 2.873014 8 C dxx 220 2.495795 7 C dyz + 153 2.396365 5 C dxy 136 2.221297 5 C py + + Vector 369 Occ=0.000000D+00 E= 9.126723D+00 + MO Center= 6.6D-02, -1.8D+00, 2.4D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 8.334276 2 C pz 138 5.263789 5 C s + 69 -4.209289 2 C dxx 406 3.798587 15 H pz + 74 3.636392 2 C dzz 84 -3.091996 2 C fxyy + 202 -2.962398 7 C s 73 -2.907408 2 C dyz + 58 -2.866462 2 C pz 415 -2.878501 15 H dzz + + Vector 370 Occ=0.000000D+00 E= 9.177799D+00 + MO Center= -2.1D-02, -1.7D+00, 2.1D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 7.825285 2 C px 85 4.729332 2 C fxyz + 70 -4.490402 2 C dxy 138 4.162550 5 C s + 71 -4.030718 2 C dxz 72 3.445112 2 C dyy + 73 3.233591 2 C dyz 51 -3.106518 2 C s + 53 -3.107259 2 C py 57 2.864316 2 C py + + Vector 371 Occ=0.000000D+00 E= 9.197101D+00 + MO Center= 5.0D-02, 1.3D+00, -2.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 246 -5.229438 8 C pz 201 4.992663 7 C pz + 245 -4.541377 8 C py 265 -4.537938 8 C dyz + 244 4.274175 8 C px 275 3.802229 8 C fxxz + 220 3.321972 7 C dyz 264 -3.095480 8 C dyy + 200 3.020054 7 C py 230 -2.744155 7 C fxxz + + Vector 372 Occ=0.000000D+00 E= 9.251828D+00 + MO Center= -7.3D-02, 7.8D-01, 8.6D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 5.912320 7 C s 201 4.904787 7 C pz + 261 -4.303884 8 C dxx 244 -4.144323 8 C px + 245 4.093448 8 C py 142 3.697537 5 C s + 198 3.695012 7 C s 243 3.614254 8 C s + 247 3.496985 8 C s 140 -3.309971 5 C py + + Vector 373 Occ=0.000000D+00 E= 9.317705D+00 + MO Center= 2.5D-01, 1.0D+00, 1.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 243 7.666373 8 C s 246 6.171407 8 C pz + 206 -5.270133 7 C s 142 4.813627 5 C s + 266 -4.814048 8 C dzz 247 4.629626 8 C s + 157 -4.065877 5 C dzz 200 3.590147 7 C py + 244 3.354426 8 C px 141 3.039907 5 C pz + + Vector 374 Occ=0.000000D+00 E= 9.335808D+00 + MO Center= -1.8D-01, -1.1D+00, 4.6D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 12.908334 2 C s 72 -4.977640 2 C dyy + 200 -4.033233 7 C py 55 3.878378 2 C s + 138 3.861981 5 C s 74 -3.740725 2 C dzz + 53 -3.684412 2 C py 69 -3.570568 2 C dxx + 243 2.984627 8 C s 217 2.943612 7 C dxy + + Vector 375 Occ=0.000000D+00 E= 9.382705D+00 + MO Center= -9.3D-01, 7.8D-01, -2.8D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 198 13.750906 7 C s 243 -7.417592 8 C s + 216 -5.906891 7 C dxx 199 -4.698978 7 C px + 202 3.931501 7 C s 221 -3.793796 7 C dzz + 142 3.407718 5 C s 213 -2.978870 7 C dyy + 194 -2.952245 7 C s 219 -2.927316 7 C dyy + + Vector 376 Occ=0.000000D+00 E= 9.399239D+00 + MO Center= -3.4D-01, 4.2D-03, 6.5D-02, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 8.580426 2 C s 200 4.880019 7 C py + 138 4.504109 5 C s 251 3.908863 8 C s + 202 -3.709487 7 C s 217 -3.641227 7 C dxy + 72 -3.404100 2 C dyy 201 -3.402673 7 C pz + 142 -3.251291 5 C s 203 -3.221268 7 C px + + Vector 377 Occ=0.000000D+00 E= 9.443486D+00 + MO Center= 1.2D-01, 9.3D-01, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 243 9.424759 8 C s 198 5.343228 7 C s + 264 -4.419021 8 C dyy 201 -4.147281 7 C pz + 246 -3.913406 8 C pz 175 3.472660 6 H s + 141 -3.370697 5 C pz 261 -3.108629 8 C dxx + 138 -2.937799 5 C s 216 -2.511014 7 C dxx + + Vector 378 Occ=0.000000D+00 E= 9.629147D+00 + MO Center= -1.2D-01, -1.0D+00, 3.2D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 7.401843 5 C s 74 -5.556654 2 C dzz + 406 -5.011520 15 H pz 90 -4.436262 2 C fzzz + 117 -4.227694 4 H px 152 -3.956514 5 C dxx + 69 3.640777 2 C dxx 155 -3.589397 5 C dyy + 415 3.107348 15 H dzz 83 -2.891511 2 C fxxz + + Vector 379 Occ=0.000000D+00 E= 9.643092D+00 + MO Center= -4.9D-02, -3.3D-01, 4.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 9.747426 5 C s 152 -4.979682 5 C dxx + 155 -4.678483 5 C dyy 202 4.394352 7 C s + 158 -4.359523 5 C dxx 406 3.821207 15 H pz + 69 -3.799638 2 C dxx 138 -3.576992 5 C s + 247 3.548127 8 C s 161 -3.461223 5 C dyy + + Vector 380 Occ=0.000000D+00 E= 9.671362D+00 + MO Center= -4.5D-01, 1.5D+00, -1.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 220 4.426992 7 C dyz 330 3.668698 11 H pz + 217 -3.629632 7 C dxy 348 3.602704 12 H py + 265 3.475705 8 C dyz 282 2.954954 8 C fzzz + 235 2.839931 7 C fyyz 266 -2.841898 8 C dzz + 291 2.792598 9 H py 368 2.720550 13 H pz + + Vector 381 Occ=0.000000D+00 E= 9.687165D+00 + MO Center= -2.4D-01, 1.0D+00, -1.5D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 217 5.356577 7 C dxy 309 -4.091388 10 H px + 386 -3.675682 14 H py 261 -3.267763 8 C dxx + 221 -3.156193 7 C dzz 263 -3.127031 8 C dxz + 229 -3.069019 7 C fxxy 368 2.981242 13 H pz + 385 -2.899205 14 H px 273 -2.632957 8 C fxxx + + Vector 382 Occ=0.000000D+00 E= 9.708033D+00 + MO Center= -9.8D-02, 5.9D-03, -1.0D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 4.659709 5 C s 70 -4.029576 2 C dxy + 220 3.868372 7 C dyz 71 -3.728175 2 C dxz + 85 3.630551 2 C fxyz 265 -3.620551 8 C dyz + 330 -3.620051 11 H pz 73 3.403445 2 C dyz + 99 -3.110335 3 H py 202 -3.088955 7 C s + + Vector 383 Occ=0.000000D+00 E= 9.723483D+00 + MO Center= -2.1D-01, -6.9D-01, -1.3D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.762442 2 C dxy 71 4.205812 2 C dxz + 85 -4.138962 2 C fxyz 138 -4.050568 5 C s + 73 -3.792267 2 C dyz 99 3.629574 3 H py + 221 -3.405226 7 C dzz 84 -3.329284 2 C fxyy + 117 -3.257017 4 H px 368 3.270991 13 H pz + + Vector 384 Occ=0.000000D+00 E= 9.732243D+00 + MO Center= -5.8D-02, 9.3D-01, 2.4D-02, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 217 5.982797 7 C dxy 309 4.619007 10 H px + 261 4.429545 8 C dxx 142 3.932313 5 C s + 386 -3.687041 14 H py 263 3.477037 8 C dxz + 229 -3.227941 7 C fxxy 232 3.116325 7 C fxyz + 273 3.105234 8 C fxxx 330 2.918267 11 H pz + + Vector 385 Occ=0.000000D+00 E= 9.793006D+00 + MO Center= -2.6D-02, 4.6D-01, 5.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.564786 5 C s 157 -6.234908 5 C dzz + 202 -5.666867 7 C s 134 5.322041 5 C s + 243 -5.058867 8 C s 173 -4.714887 5 C fzzz + 198 -4.437558 7 C s 247 -4.303708 8 C s + 183 -4.241836 6 H pz 142 3.854398 5 C s + + Vector 386 Occ=0.000000D+00 E= 1.004074D+01 + MO Center= -3.3D-01, 4.1D-01, 8.7D-02, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 5.349278 2 C pz 201 -4.580614 7 C pz + 52 4.425633 2 C px 237 4.182293 7 C fzzz + 246 3.752990 8 C pz 251 -3.380639 8 C s + 282 -3.266426 8 C fzzz 198 -3.103006 7 C s + 245 -3.080293 8 C py 281 3.014268 8 C fyzz + + Vector 387 Occ=0.000000D+00 E= 1.006422D+01 + MO Center= 9.8D-02, -2.1D+00, 1.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.152384 2 C s 82 -4.773896 2 C fxxy + 52 4.717021 2 C px 54 -4.576330 2 C pz + 89 -4.358654 2 C fyzz 87 -3.728069 2 C fyyy + 99 -3.661740 3 H py 53 3.614879 2 C py + 81 -3.625098 2 C fxxx 138 -3.614347 5 C s + + Vector 388 Occ=0.000000D+00 E= 1.007819D+01 + MO Center= 3.0D-02, -8.9D-01, 1.5D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 9.325030 2 C pz 52 7.130978 2 C px + 90 -4.474327 2 C fzzz 83 -4.168642 2 C fxxz + 206 -3.969989 7 C s 88 -3.920291 2 C fyyz + 81 -3.527272 2 C fxxx 86 -3.363984 2 C fxzz + 84 -3.165868 2 C fxyy 138 2.917515 5 C s + + Vector 389 Occ=0.000000D+00 E= 1.015759D+01 + MO Center= 3.5D-01, 6.5D-01, -1.7D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 246 8.078608 8 C pz 52 5.971081 2 C px + 280 -5.541866 8 C fyyz 275 -4.804185 8 C fxxz + 138 -4.470848 5 C s 251 4.000690 8 C s + 243 -3.654281 8 C s 282 -3.524304 8 C fzzz + 54 -3.290228 2 C pz 134 -3.132404 5 C s + + Vector 390 Occ=0.000000D+00 E= 1.017391D+01 + MO Center= -6.2D-01, 7.2D-01, -3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 9.428752 7 C pz 246 -6.226568 8 C pz + 235 -5.826840 7 C fyyz 237 -4.572850 7 C fzzz + 230 -4.506382 7 C fxxz 135 -3.849215 5 C px + 52 3.773293 2 C px 138 -3.735852 5 C s + 231 3.441493 7 C fxyy 360 3.431261 13 H s + + Vector 391 Occ=0.000000D+00 E= 1.018449D+01 + MO Center= -2.9D-01, 1.0D+00, 1.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.736467 5 C s 202 -6.063817 7 C s + 137 5.150810 5 C pz 247 -4.833341 8 C s + 246 4.657837 8 C pz 142 4.597753 5 C s + 282 -4.373506 8 C fzzz 203 -4.193192 7 C px + 237 -4.025787 7 C fzzz 201 3.950414 7 C pz + + Vector 392 Occ=0.000000D+00 E= 1.024549D+01 + MO Center= -1.5D-01, -6.5D-01, 1.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 7.390582 2 C px 54 -6.820731 2 C pz + 246 -5.306208 8 C pz 201 -4.796915 7 C pz + 84 -4.310977 2 C fxyy 88 4.024982 2 C fyyz + 137 3.935162 5 C pz 140 -3.923318 5 C py + 200 3.913208 7 C py 86 -3.868431 2 C fxzz + + Vector 393 Occ=0.000000D+00 E= 1.029356D+01 + MO Center= -2.7D-01, 6.2D-04, 8.4D-02, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 8.277212 5 C s 200 -7.652713 7 C py + 142 -6.646117 5 C s 137 -5.441151 5 C pz + 52 5.078961 2 C px 54 -4.830014 2 C pz + 236 4.436871 7 C fyzz 245 -4.452029 8 C py + 203 -4.362680 7 C px 234 4.177059 7 C fyyy + + Vector 394 Occ=0.000000D+00 E= 1.030755D+01 + MO Center= 5.0D-01, 1.1D+00, 1.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 137 9.381646 5 C pz 245 -8.832380 8 C py + 244 7.289383 8 C px 138 5.825293 5 C s + 274 4.641706 8 C fxxy 281 4.565926 8 C fyzz + 171 -4.490367 5 C fyyz 166 -4.431041 5 C fxxz + 279 4.235682 8 C fyyy 273 -4.020058 8 C fxxx + + Vector 395 Occ=0.000000D+00 E= 1.033841D+01 + MO Center= -6.8D-01, 5.4D-01, 5.7D-02, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 200 10.447764 7 C py 135 7.395150 5 C px + 234 -5.282658 7 C fyyy 137 -5.164079 5 C pz + 236 -5.173943 7 C fyzz 229 -4.999981 7 C fxxy + 164 -3.908640 5 C fxxx 169 -3.717409 5 C fxzz + 167 -3.668028 5 C fxyy 136 -3.569743 5 C py + + Vector 396 Occ=0.000000D+00 E= 1.038584D+01 + MO Center= 3.7D-04, -9.5D-01, 1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 12.799279 2 C py 137 -6.904797 5 C pz + 87 -5.957338 2 C fyyy 89 -5.539022 2 C fyzz + 82 -5.421498 2 C fxxy 135 -5.097409 5 C px + 251 4.261018 8 C s 14 3.850457 1 O s + 245 -3.565713 8 C py 166 3.542080 5 C fxxz + + Vector 397 Occ=0.000000D+00 E= 1.046878D+01 + MO Center= -6.3D-02, -4.1D-02, 2.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 11.759718 5 C px 53 7.877222 2 C py + 138 6.974052 5 C s 164 -6.447552 5 C fxxx + 167 -6.246812 5 C fxyy 136 -6.135661 5 C py + 169 -5.886412 5 C fxzz 140 5.400166 5 C py + 202 -5.370110 7 C s 247 -3.891093 8 C s + + Vector 398 Occ=0.000000D+00 E= 1.054211D+01 + MO Center= 6.0D-01, 1.2D+00, 7.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 244 10.950131 8 C px 245 8.155377 8 C py + 136 -7.512651 5 C py 276 -5.892695 8 C fxyy + 278 -5.181172 8 C fxzz 273 -5.030477 8 C fxxx + 138 -4.662810 5 C s 249 -4.571462 8 C py + 274 -4.127882 8 C fxxy 135 -3.924074 5 C px + + Vector 399 Occ=0.000000D+00 E= 1.061039D+01 + MO Center= -5.0D-01, 7.8D-01, 4.0D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 11.318900 7 C px 136 8.760525 5 C py + 228 -5.809963 7 C fxxx 244 5.453787 8 C px + 233 -4.936847 7 C fxzz 165 -4.828848 5 C fxxy + 170 -4.832296 5 C fyyy 231 -4.322418 7 C fxyy + 172 -4.200426 5 C fyzz 245 4.209979 8 C py + + Vector 400 Occ=0.000000D+00 E= 1.061768D+01 + MO Center= -5.2D-01, 6.6D-01, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 10.488031 7 C px 136 -8.762353 5 C py + 165 5.734231 5 C fxxy 203 -5.512678 7 C px + 228 -5.335593 7 C fxxx 137 5.110883 5 C pz + 233 -4.847647 7 C fxzz 170 4.751679 5 C fyyy + 172 4.399414 5 C fyzz 140 4.370829 5 C py + + Vector 401 Occ=0.000000D+00 E= 1.448402D+01 + MO Center= 5.4D-01, -7.2D-01, -3.5D-01, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 1.223775 5 C s 202 -1.196623 7 C s + 18 0.957750 1 O dxx 251 0.908777 8 C s + 23 -0.872278 1 O dzz 249 0.789496 8 C py + 20 -0.762250 1 O dxz 55 0.757436 2 C s + 142 -0.580944 5 C s 24 -0.563981 1 O dxx + + Vector 402 Occ=0.000000D+00 E= 1.452982D+01 + MO Center= 5.4D-01, -7.2D-01, -3.5D-01, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 2.298546 5 C s 142 1.966202 5 C s + 20 -1.781433 1 O dxz 14 -1.371900 1 O s + 202 -1.228455 7 C s 249 1.201919 8 C py + 158 1.189526 5 C dxx 206 -1.187763 7 C s + 26 1.121314 1 O dxz 205 -0.920057 7 C pz + + Vector 403 Occ=0.000000D+00 E= 1.464995D+01 + MO Center= 5.4D-01, -7.3D-01, -3.5D-01, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.473050 1 O dxy 22 1.333022 1 O dyz + 138 1.272898 5 C s 160 1.154710 5 C dxz + 25 -0.970846 1 O dxy 28 -0.884360 1 O dyz + 69 -0.849844 2 C dxx 52 0.803777 2 C px + 31 0.783251 1 O dxy 54 0.762954 2 C pz + + Vector 404 Occ=0.000000D+00 E= 1.519023D+01 + MO Center= 5.3D-01, -7.0D-01, -3.4D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.448636 1 O s 142 -1.271407 5 C s + 33 -1.237753 1 O dyy 55 1.132562 2 C s + 21 -1.020075 1 O dyy 57 1.006922 2 C py + 171 1.000904 5 C fyyz 22 -0.954572 1 O dyz + 136 -0.954983 5 C py 168 -0.905759 5 C fxyz + + Vector 405 Occ=0.000000D+00 E= 1.529132D+01 + MO Center= 5.3D-01, -7.5D-01, -3.4D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.319355 1 O py 140 1.905284 5 C py + 247 -1.779520 8 C s 160 1.741406 5 C dxz + 139 -1.405950 5 C px 10 -1.196139 1 O s + 202 -1.186750 7 C s 19 1.172732 1 O dxy + 22 -1.166128 1 O dyz 12 1.136428 1 O py + + Vector 406 Occ=0.000000D+00 E= 1.667767D+01 + MO Center= 5.5D-01, -7.3D-01, -3.6D-01, r^2= 2.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 9.674991 1 O px 9 8.526068 1 O pz + 36 -5.164144 1 O fxxx 39 -5.163065 1 O fxyy + 41 -5.171508 1 O fxzz 38 -4.563598 1 O fxxz + 43 -4.563341 1 O fyyz 45 -4.555476 1 O fzzz + 3 -2.623845 1 O px 5 -2.312357 1 O pz + + Vector 407 Occ=0.000000D+00 E= 1.677173D+01 + MO Center= 5.7D-01, -7.2D-01, -3.9D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 9.639589 1 O pz 7 -8.466740 1 O px + 43 -5.310891 1 O fyyz 38 -5.208448 1 O fxxz + 45 -5.174836 1 O fzzz 39 4.655895 1 O fxyy + 41 4.567107 1 O fxzz 36 4.543267 1 O fxxx + 142 3.406142 5 C s 5 -2.609810 1 O pz + + Vector 408 Occ=0.000000D+00 E= 1.700761D+01 + MO Center= 5.3D-01, -7.3D-01, -3.4D-01, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.850953 1 O py 42 -7.096472 1 O fyyy + 44 -7.032010 1 O fyzz 37 -6.993088 1 O fxxy + 4 -3.463843 1 O py 12 -2.264522 1 O py + 140 -1.991389 5 C py 55 -1.951761 2 C s + 57 -0.971750 2 C py 85 0.888908 2 C fxyz + + Vector 409 Occ=0.000000D+00 E= 1.920493D+01 + MO Center= 5.2D-01, -7.3D-01, -3.3D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.800749 1 O s 27 -7.390818 1 O dyy + 24 -7.214102 1 O dxx 29 -7.238180 1 O dzz + 10 5.318135 1 O s 140 -4.774005 5 C py + 33 -4.175492 1 O dyy 2 -4.011483 1 O s + 18 -3.648337 1 O dxx 23 -3.636424 1 O dzz + + Vector 410 Occ=0.000000D+00 E= 2.900521D+01 + MO Center= -1.9D-01, 7.9D-01, 9.8D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 2.735406 5 C s 198 2.393630 7 C s + 243 2.185233 8 C s 129 -1.357621 5 C s + 130 1.095921 5 C s 193 -1.099829 7 C s + 238 -0.998355 8 C s 138 0.881849 5 C s + 194 0.856143 7 C s 239 0.774602 8 C s + + Vector 411 Occ=0.000000D+00 E= 2.909052D+01 + MO Center= 5.7D-02, -1.9D+00, 1.2D-01, r^2= 1.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.148408 2 C s 46 -2.007114 2 C s + 47 1.585788 2 C s 55 1.203492 2 C s + 66 -1.114604 2 C dyy 63 -1.102895 2 C dxx + 68 -1.102621 2 C dzz 72 -1.041481 2 C dyy + 69 -1.015379 2 C dxx 74 -1.016110 2 C dzz + + Vector 412 Occ=0.000000D+00 E= 2.911758D+01 + MO Center= -1.7D-01, 1.2D+00, -6.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 243 -3.007567 8 C s 198 2.828766 7 C s + 238 1.462506 8 C s 193 -1.379917 7 C s + 239 -1.165003 8 C s 194 1.100596 7 C s + 255 0.798813 8 C dxx 258 0.796964 8 C dyy + 260 0.789882 8 C dzz 210 -0.759337 7 C dxx + + Vector 413 Occ=0.000000D+00 E= 2.921834D+01 + MO Center= -1.0D-01, 7.5D-01, 1.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 2.838304 5 C s 198 -1.823007 7 C s + 243 -1.823311 8 C s 129 -1.499697 5 C s + 130 1.240968 5 C s 138 1.167469 5 C s + 193 0.963823 7 C s 238 0.961198 8 C s + 146 -0.804600 5 C dxx 149 -0.784675 5 C dyy + + Vector 414 Occ=0.000000D+00 E= 6.099092D+01 + MO Center= 5.5D-01, -7.2D-01, -3.6D-01, r^2= 4.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.287472 1 O s 1 -2.205097 1 O s + 2 1.598455 1 O s 27 -1.589554 1 O dyy + 24 -1.580520 1 O dxx 29 -1.581244 1 O dzz + 18 -1.209171 1 O dxx 21 -1.206237 1 O dyy + 23 -1.208950 1 O dzz 10 0.176252 1 O s + center of mass -------------- - x = -0.04919758 y = 0.03244032 z = -0.02796301 + x = 0.04919758 y = -0.03244032 z = -0.02796301 moments of inertia (a.u.) ------------------ 478.846997667536 0.000000000000 0.000000000000 - 0.000000000000 239.667894330881 0.000000000000 - 0.000000000000 0.000000000000 645.059293695044 - + 0.000000000000 239.667894330881 -0.000000000000 + 0.000000000000 -0.000000000000 645.059293695044 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -21.000000 -21.000000 42.000000 - - 1 1 0 0 0.340922 0.170461 0.170461 0.000000 - 1 0 1 0 -0.006094 -0.003047 -0.003047 0.000000 - 1 0 0 1 0.372645 0.186323 0.186323 0.000000 - - 2 2 0 0 -25.530319 -78.197897 -78.197897 130.865475 - 2 1 1 0 0.345547 -1.483264 -1.483264 3.312075 - 2 1 0 1 -0.447705 0.514987 0.514987 -1.477678 - 2 0 2 0 -22.995912 -149.381557 -149.381557 275.767203 - 2 0 1 1 0.297765 -1.261876 -1.261876 2.821517 - 2 0 0 2 -25.209893 -27.752977 -27.752977 30.296062 - - ------------------------------------------------------------- -EAF file 0: "./ch3ochch32.aoints.00" size=2472542208 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 4716 7 0 33005 33005 - data(b): 2.47e+09 3.67e+06 0.00e+00 1.73e+10 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 75447 records with 0 large values - - - Task times cpu: 191.1s wall: 1307.0s - + 0 0 0 0 -0.000000 -21.000000 -21.000000 42.000000 + + 1 1 0 0 -0.340943 -0.170471 -0.170471 -0.000000 + 1 0 1 0 0.006094 0.003047 0.003047 0.000000 + 1 0 0 1 0.372682 0.186341 0.186341 -0.000000 + + 2 2 0 0 -25.530568 -78.198021 -78.198021 130.865475 + 2 1 1 0 0.345558 -1.483258 -1.483258 3.312075 + 2 1 0 1 0.447693 -0.514992 -0.514992 1.477678 + 2 0 2 0 -22.995778 -149.381490 -149.381490 275.767203 + 2 0 1 1 -0.297673 1.261922 1.261922 -2.821517 + 2 0 0 2 -25.210455 -27.753258 -27.753258 30.296062 + + Task times cpu: 49.5s wall: 49.9s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Alkyl bond dissociation energy from the ABDE4/05 database + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-311++G(3df,3pd) 13 45 5s4p3d1f + C 6-311++G(3df,3pd) 13 45 5s4p3d1f + H 6-311++G(3df,3pd) 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + a' 95 + a" 52 + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1676,18 +5130,19 @@ rate(mb/s): 0.00e+00 0.00e+00 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 147 number of shells: 50 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1701,13 +5156,13 @@ rate(mb/s): 0.00e+00 0.00e+00 Grid pruning is: on Number of quadrature shells: 188 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 + 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. @@ -1716,21 +5171,21 @@ rate(mb/s): 0.00e+00 0.00e+00 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 - + Schwarz screening/accCoul: 1.00D-08 + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -113.94635808 - + Non-variational initial energy ------------------------------ @@ -1739,669 +5194,3022 @@ rate(mb/s): 0.00e+00 0.00e+00 2-e energy = 73.763904 HOMO = -0.333710 LUMO = 0.032106 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" 16 a' 17 a' 18 a' 19 a" - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a" 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" 16 a' 17 a' 18 a' 19 a" + + Time after variat. SCF: 51.2 + Time prior to 1st pass: 51.2 - Time after variat. SCF: 194.7 - Time prior to 1st pass: 194.7 - - Integral file = ./ch3ochch32.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 76 Max. records in file = 84695 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.216D+05 #integrals = 3.156D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 8 moved= 12 time= 0.0 - - - Grid_pts file = ./ch3ochch32.gridpts.00 + Grid_pts file = /scratch/ch3ochch32.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 451677 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 99.84 99836039 - Stack Space remaining (MW): 104.86 104856266 + Heap Space remaining (MW): 6.78 6782294 + Stack Space remaining (MW): 13.11 13105836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -114.9609587486 -1.49D+02 1.80D-03 1.30D-01 195.7 - 2.16D-03 1.58D-01 - Resetting Diis - d= 0,ls=0.0,diis 2 -114.9684853891 -7.53D-03 1.32D-03 2.07D-01 196.3 + d= 0,ls=0.0,diis 1 -114.9611953707 -1.49D+02 1.81D-03 1.29D-01 51.5 + 2.17D-03 1.58D-01 + d= 0,ls=0.0,diis 2 -114.9685467103 -7.35D-03 1.33D-03 2.07D-01 51.8 1.17D-03 1.51D-01 - d= 0,ls=0.0,diis 3 -115.0361464948 -6.77D-02 3.19D-04 2.41D-03 196.9 - 3.84D-04 5.09D-03 + d= 0,ls=0.0,diis 3 -115.0361427292 -6.76D-02 2.89D-04 2.41D-03 52.1 + 3.43D-04 5.09D-03 + d= 0,ls=0.0,diis 4 -115.0391588626 -3.02D-03 1.70D-04 6.80D-04 52.4 + 1.63D-04 5.29D-04 + d= 0,ls=0.0,diis 5 -115.0399861703 -8.27D-04 7.22D-05 1.19D-04 52.6 + 7.91D-05 1.66D-04 Resetting Diis - d= 0,ls=0.0,diis 4 -115.0385878202 -2.44D-03 1.97D-04 3.74D-03 197.5 - 1.50D-04 2.04D-03 - d= 0,ls=0.0,diis 5 -115.0397277046 -1.14D-03 6.79D-05 7.38D-05 198.1 - 1.02D-04 3.59D-04 - d= 0,ls=0.0,diis 6 -115.0400475276 -3.20D-04 5.06D-05 2.35D-04 198.8 - 3.64D-05 1.25D-04 - d= 0,ls=0.0,diis 7 -115.0401389271 -9.14D-05 5.84D-05 1.04D-05 199.4 - 5.63D-05 3.58D-05 - d= 0,ls=0.0,diis 8 -115.0401943758 -5.54D-05 3.14D-06 3.35D-07 200.0 - 3.32D-06 3.60D-07 - d= 0,ls=0.0,diis 9 -115.0401946362 -2.60D-07 2.08D-06 3.82D-08 200.6 - 1.89D-06 4.18D-08 + d= 0,ls=0.0,diis 6 -115.0401740977 -1.88D-04 3.81D-05 2.11D-05 52.9 + 2.90D-05 1.40D-05 + d= 0,ls=0.0,diis 7 -115.0401950839 -2.10D-05 5.09D-06 3.46D-07 53.3 + 4.45D-06 5.82D-07 + d= 0,ls=0.0,diis 8 -115.0401955537 -4.70D-07 2.24D-06 1.40D-07 53.5 + 1.57D-06 9.72D-08 - Total DFT energy = -115.040194636232 - One electron energy = -224.095443258754 - Coulomb energy = 89.777752980123 - Exchange-Corr. energy = -15.010632017339 + Total DFT energy = -115.040195553746 + One electron energy = -224.094762183464 + Coulomb energy = 89.776976515239 + Exchange-Corr. energy = -15.010537545259 Nuclear repulsion energy = 34.288127659738 - Numeric. integr. density = 17.000001461941 - - Total iterative time = 5.9s + Numeric. integr. density = 17.000001459668 + Total iterative time = 2.4s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 7.0 6.0 a" 2.0 2.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.967397D+01 Symmetry=a' - MO Center= -8.4D-03, 7.9D-01, 1.8D-18, r^2= 1.5D-02 + + Vector 1 Occ=1.000000D+00 E=-1.967407D+01 Symmetry=a' + MO Center= 8.4D-03, -7.9D-01, 2.4D-18, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552932 1 O s 2 0.468085 1 O s - - Vector 2 Occ=1.000000D+00 E=-1.059812D+01 Symmetry=a' - MO Center= -1.3D-02, -5.7D-01, 3.4D-17, r^2= 2.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.059815D+01 Symmetry=a' + MO Center= 1.3D-02, 5.7D-01, -2.3D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.564628 2 C s 47 0.462061 2 C s - - Vector 3 Occ=1.000000D+00 E=-1.159997D+00 Symmetry=a' - MO Center= -4.2D-03, 5.1D-01, -1.8D-15, r^2= 5.5D-01 + + Vector 3 Occ=1.000000D+00 E=-1.160021D+00 Symmetry=a' + MO Center= 4.2D-03, -5.1D-01, -1.0D-15, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.565225 1 O s 6 0.552440 1 O s - 2 -0.202029 1 O s 51 0.190720 2 C s - - Vector 4 Occ=1.000000D+00 E=-7.714666D-01 Symmetry=a' - MO Center= 3.6D-02, -5.1D-01, 1.4D-15, r^2= 1.4D+00 + 10 0.565231 1 O s 6 0.552456 1 O s + 2 -0.202033 1 O s 51 0.190720 2 C s + 1 -0.111221 1 O s 8 0.082322 1 O py + 47 -0.077436 2 C s 55 0.076639 2 C s + 53 -0.072960 2 C py 35 -0.067805 1 O dzz + + Vector 4 Occ=1.000000D+00 E=-7.714841D-01 Symmetry=a' + MO Center= -3.6D-02, 5.1D-01, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.392984 2 C s 55 0.327291 2 C s - 10 -0.309880 1 O s 6 -0.241726 1 O s - 47 -0.158853 2 C s - - Vector 5 Occ=1.000000D+00 E=-5.688916D-01 Symmetry=a' - MO Center= 7.4D-02, 8.1D-03, -1.0D-14, r^2= 1.4D+00 + 51 0.392977 2 C s 55 0.327225 2 C s + 10 -0.309854 1 O s 6 -0.241722 1 O s + 47 -0.158850 2 C s 91 0.099612 3 H s + 8 0.097291 1 O py 92 0.096090 3 H s + 46 -0.093189 2 C s 57 0.093270 2 C py + + Vector 5 Occ=1.000000D+00 E=-5.689126D-01 Symmetry=a' + MO Center= -7.4D-02, -8.0D-03, 4.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.313002 1 O px 11 0.270153 1 O px - 3 0.205028 1 O px 52 0.205388 2 C px - 92 0.176520 3 H s 48 0.153511 2 C px - - Vector 6 Occ=1.000000D+00 E=-5.444736D-01 Symmetry=a" - MO Center= -1.3D-01, -2.7D-01, -5.3D-15, r^2= 1.4D+00 + 7 0.313000 1 O px 11 0.270138 1 O px + 3 0.205028 1 O px 52 0.205353 2 C px + 92 -0.176571 3 H s 48 0.153502 2 C px + 91 -0.112977 3 H s 56 0.097075 2 C px + 111 0.081201 4 H s 130 0.081201 5 H s + + Vector 6 Occ=1.000000D+00 E=-5.444887D-01 Symmetry=a" + MO Center= 1.3D-01, 2.7D-01, -8.0D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.239853 1 O pz 54 0.239403 2 C pz - 13 0.210311 1 O pz 50 0.177704 2 C pz - 5 0.160582 1 O pz 111 0.159495 4 H s - 130 -0.159495 5 H s - - Vector 7 Occ=1.000000D+00 E=-5.227722D-01 Symmetry=a' - MO Center= 1.8D-03, 3.7D-01, 1.2D-14, r^2= 1.3D+00 + 9 0.239878 1 O pz 54 0.239376 2 C pz + 13 0.210331 1 O pz 50 0.177698 2 C pz + 5 0.160598 1 O pz 111 0.159503 4 H s + 130 -0.159503 5 H s 58 0.138857 2 C pz + 110 0.117783 4 H s 129 -0.117783 5 H s + + Vector 7 Occ=1.000000D+00 E=-5.227978D-01 Symmetry=a' + MO Center= -1.8D-03, -3.7D-01, -8.2D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.355364 1 O py 12 0.327788 1 O py - 4 0.240391 1 O py 53 -0.227603 2 C py - 10 0.219787 1 O s 55 0.174371 2 C s - 49 -0.163168 2 C py - - Vector 8 Occ=1.000000D+00 E=-4.077874D-01 Symmetry=a' - MO Center= 1.6D-01, -2.6D-02, -2.6D-14, r^2= 1.7D+00 + 8 0.355364 1 O py 12 0.327795 1 O py + 4 0.240392 1 O py 53 -0.227593 2 C py + 10 -0.219766 1 O s 55 -0.174462 2 C s + 49 -0.163167 2 C py 6 -0.129000 1 O s + 33 0.078092 1 O dyy 92 -0.064312 3 H s + + Vector 8 Occ=1.000000D+00 E=-4.078209D-01 Symmetry=a' + MO Center= -1.6D-01, 2.6D-02, -3.4D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.366407 1 O px 11 0.337993 1 O px - 3 0.236050 1 O px 92 -0.206472 3 H s - 52 -0.193195 2 C px 56 -0.176475 2 C px - - Vector 9 Occ=1.000000D+00 E=-3.756582D-01 Symmetry=a" - MO Center= -1.0D-01, 1.9D-01, 2.9D-14, r^2= 1.6D+00 + 7 0.366413 1 O px 11 0.337979 1 O px + 3 0.236056 1 O px 92 0.206574 3 H s + 52 -0.193132 2 C px 56 -0.176366 2 C px + 91 0.145353 3 H s 48 -0.133440 2 C px + 93 0.113738 3 H s 111 -0.090280 4 H s + + Vector 9 Occ=1.000000D+00 E=-3.756846D-01 Symmetry=a" + MO Center= 1.0D-01, -1.9D-01, -3.2D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.396337 1 O pz 13 0.376227 1 O pz - 5 0.260559 1 O pz 54 -0.152108 2 C pz - - Vector 10 Occ=0.000000D+00 E=-1.006670D-03 Symmetry=a' - MO Center= 2.8D-01, -1.6D+00, -4.4D-14, r^2= 1.2D+01 + 9 0.396331 1 O pz 13 0.376207 1 O pz + 5 0.260554 1 O pz 54 -0.152101 2 C pz + 111 -0.149001 4 H s 130 0.149001 5 H s + 58 -0.143573 2 C pz 50 -0.104273 2 C pz + 112 -0.104647 4 H s 131 0.104647 5 H s + + Vector 10 Occ=0.000000D+00 E=-1.447620D-03 Symmetry=a' + MO Center= -2.8D-01, 1.6D+00, 1.9D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.509424 2 C s 94 -1.875876 3 H s - 113 -1.502010 4 H s 132 -1.502010 5 H s - 55 0.635954 2 C s 14 -0.425619 1 O s - 61 -0.295244 2 C py 93 -0.267482 3 H s - 112 -0.228691 4 H s 131 -0.228691 5 H s - - Vector 11 Occ=0.000000D+00 E= 3.025775D-02 Symmetry=a' - MO Center= 8.2D-01, -1.2D+00, 7.6D-13, r^2= 1.4D+01 + 59 4.505172 2 C s 94 -1.875053 3 H s + 113 -1.505069 4 H s 132 -1.505069 5 H s + 55 0.620810 2 C s 14 -0.419776 1 O s + 61 0.296341 2 C py 93 -0.257352 3 H s + 112 -0.219081 4 H s 131 -0.219081 5 H s + + Vector 11 Occ=0.000000D+00 E= 2.968784D-02 Symmetry=a' + MO Center= -8.2D-01, 1.2D+00, 4.2D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.688275 3 H s 113 -1.860373 4 H s - 132 -1.860373 5 H s 93 -1.126071 3 H s - 112 0.698323 4 H s 131 0.698323 5 H s - 60 -0.664819 2 C px 56 0.585681 2 C px - 101 0.207753 3 H px 92 -0.202354 3 H s - - Vector 12 Occ=0.000000D+00 E= 3.193368D-02 Symmetry=a" - MO Center= -8.0D-01, -1.3D+00, -6.5D-13, r^2= 1.4D+01 + 94 3.692173 3 H s 113 -1.862065 4 H s + 132 -1.862065 5 H s 93 -1.142266 3 H s + 112 0.705998 4 H s 131 0.705998 5 H s + 60 0.662087 2 C px 56 -0.595685 2 C px + 101 -0.210163 3 H px 92 -0.204902 3 H s + + Vector 12 Occ=0.000000D+00 E= 3.134363D-02 Symmetry=a" + MO Center= 8.0D-01, 1.3D+00, -4.1D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 3.209117 4 H s 132 -3.209117 5 H s - 112 -0.986815 4 H s 131 0.986815 5 H s - 62 -0.752784 2 C pz 58 0.575421 2 C pz - 77 -0.178544 2 C dxz 111 -0.175158 4 H s - 130 0.175158 5 H s 79 -0.174245 2 C dyz - - Vector 13 Occ=0.000000D+00 E= 3.870660D-02 Symmetry=a' - MO Center= -1.3D-01, -3.6D-01, -2.3D-14, r^2= 1.1D+01 + 113 3.213039 4 H s 132 -3.213039 5 H s + 112 -0.999476 4 H s 131 0.999476 5 H s + 62 -0.751028 2 C pz 58 0.585040 2 C pz + 77 0.180855 2 C dxz 79 0.176119 2 C dyz + 111 -0.176938 4 H s 130 0.176938 5 H s + + Vector 13 Occ=0.000000D+00 E= 3.825535D-02 Symmetry=a' + MO Center= 1.3D-01, 3.6D-01, -1.6D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.860403 1 O s 61 -1.793739 2 C py - 59 -1.421399 2 C s 57 -0.972863 2 C py - 16 -0.603694 1 O py 93 -0.548388 3 H s - 10 0.493069 1 O s 78 -0.333317 2 C dyy - 112 -0.299723 4 H s 131 -0.299723 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.718337D-02 Symmetry=a' - MO Center= -6.0D-01, -6.8D-01, -6.6D-14, r^2= 1.1D+01 + 14 2.880739 1 O s 61 1.796939 2 C py + 59 -1.441950 2 C s 57 0.979560 2 C py + 16 0.608165 1 O py 93 -0.548118 3 H s + 10 0.495895 1 O s 78 -0.336942 2 C dyy + 112 -0.298105 4 H s 131 -0.298105 5 H s + + Vector 14 Occ=0.000000D+00 E= 8.671344D-02 Symmetry=a' + MO Center= 6.0D-01, 6.8D-01, -7.3D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.180161 3 H s 60 -4.300049 2 C px - 93 2.776550 3 H s 113 -2.574489 4 H s - 132 -2.574489 5 H s 56 -1.347613 2 C px - 112 -1.346900 4 H s 131 -1.346900 5 H s - 15 0.560205 1 O px 61 -0.534351 2 C py - - Vector 15 Occ=0.000000D+00 E= 9.219509D-02 Symmetry=a" - MO Center= 5.9D-01, -6.6D-01, -3.8D-13, r^2= 1.1D+01 + 94 5.186973 3 H s 60 4.305090 2 C px + 93 2.778337 3 H s 113 -2.580409 4 H s + 132 -2.580409 5 H s 56 1.350147 2 C px + 112 -1.349494 4 H s 131 -1.349494 5 H s + 15 -0.561566 1 O px 61 0.536121 2 C py + + Vector 15 Occ=0.000000D+00 E= 9.170444D-02 Symmetry=a" + MO Center= -5.9D-01, 6.6D-01, 6.0D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -5.112831 4 H s 132 5.112831 5 H s - 62 5.021204 2 C pz 112 -2.658556 4 H s - 131 2.658556 5 H s 58 1.537627 2 C pz - 17 -0.698728 1 O pz 77 -0.420609 2 C dxz - 111 -0.398107 4 H s 130 0.398107 5 H s - - Vector 16 Occ=0.000000D+00 E= 1.217221D-01 Symmetry=a' - MO Center= 2.0D-01, -1.7D+00, -2.2D-13, r^2= 1.4D+01 + 113 -5.118730 4 H s 132 5.118730 5 H s + 62 5.027161 2 C pz 112 -2.662855 4 H s + 131 2.662855 5 H s 58 1.541764 2 C pz + 17 -0.700973 1 O pz 77 0.422324 2 C dxz + 111 -0.399527 4 H s 130 0.399527 5 H s + + Vector 16 Occ=0.000000D+00 E= 1.214012D-01 Symmetry=a' + MO Center= -2.0D-01, 1.7D+00, 1.3D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 18.019649 2 C s 94 -4.394350 3 H s - 113 -3.861616 4 H s 132 -3.861616 5 H s - 55 3.510053 2 C s 14 -2.973608 1 O s - 112 -2.620693 4 H s 131 -2.620693 5 H s - 93 -2.533129 3 H s 61 -1.491627 2 C py - - Vector 17 Occ=0.000000D+00 E= 1.623805D-01 Symmetry=a' - MO Center= 7.4D-02, 6.5D-01, 5.0D-14, r^2= 8.0D+00 + 59 18.027022 2 C s 94 -4.395999 3 H s + 113 -3.860643 4 H s 132 -3.860643 5 H s + 55 3.518817 2 C s 14 -2.975059 1 O s + 112 -2.624252 4 H s 131 -2.624252 5 H s + 93 -2.539333 3 H s 61 1.492403 2 C py + + Vector 17 Occ=0.000000D+00 E= 1.621415D-01 Symmetry=a' + MO Center= -7.5D-02, -6.4D-01, 5.7D-13, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 7.456678 2 C s 55 6.008495 2 C s - 14 -3.813601 1 O s 93 -3.294749 3 H s - 112 -3.109478 4 H s 131 -3.109478 5 H s - 16 2.258660 1 O py 78 1.321442 2 C dyy - 113 -1.064127 4 H s 132 -1.064127 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.898349D-01 Symmetry=a' - MO Center= 5.7D-01, -9.9D-01, 4.0D-15, r^2= 8.4D+00 + 59 7.488885 2 C s 55 6.028960 2 C s + 14 -3.823578 1 O s 93 -3.308269 3 H s + 112 -3.121890 4 H s 131 -3.121890 5 H s + 16 -2.258974 1 O py 78 1.322655 2 C dyy + 113 -1.069138 4 H s 132 -1.069138 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.895838D-01 Symmetry=a' + MO Center= -5.7D-01, 9.9D-01, 1.6D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 4.006954 3 H s 93 -3.464525 3 H s - 112 2.813222 4 H s 131 2.813222 5 H s - 56 2.751390 2 C px 113 -1.930324 4 H s - 132 -1.930324 5 H s 60 -1.232889 2 C px - 55 -0.758171 2 C s 57 0.737496 2 C py - - Vector 19 Occ=0.000000D+00 E= 1.982646D-01 Symmetry=a" - MO Center= -7.1D-01, -1.2D+00, 3.0D-13, r^2= 8.4D+00 + 94 3.998403 3 H s 93 -3.469942 3 H s + 112 2.818442 4 H s 131 2.818442 5 H s + 56 -2.755893 2 C px 113 -1.924518 4 H s + 132 -1.924518 5 H s 60 1.228251 2 C px + 55 -0.759871 2 C s 57 -0.739658 2 C py + + Vector 19 Occ=0.000000D+00 E= 1.980049D-01 Symmetry=a" + MO Center= 7.1D-01, 1.2D+00, -5.8D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 4.251492 4 H s 131 -4.251492 5 H s - 58 -3.266783 2 C pz 113 -3.280395 4 H s - 132 3.280395 5 H s 62 0.997776 2 C pz - 111 0.760575 4 H s 130 -0.760575 5 H s - 77 0.591469 2 C dxz 79 0.580923 2 C dyz - - Vector 20 Occ=0.000000D+00 E= 2.206641D-01 Symmetry=a' - MO Center= 2.5D-01, 3.6D-01, -3.0D-14, r^2= 7.4D+00 + 112 4.257068 4 H s 131 -4.257068 5 H s + 58 -3.271514 2 C pz 113 -3.271576 4 H s + 132 3.271576 5 H s 62 0.992381 2 C pz + 111 0.761577 4 H s 130 -0.761577 5 H s + 77 -0.593293 2 C dxz 79 -0.582411 2 C dyz + + Vector 20 Occ=0.000000D+00 E= 2.205155D-01 Symmetry=a' + MO Center= -2.6D-01, -3.4D-01, 6.4D-14, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 2.692145 3 H s 94 -2.071998 3 H s - 14 -1.940244 1 O s 15 -1.750926 1 O px - 60 1.453382 2 C px 113 1.125330 4 H s - 132 1.125330 5 H s 76 1.082710 2 C dxy - 56 -1.029898 2 C px 61 0.876523 2 C py - - Vector 21 Occ=0.000000D+00 E= 2.240507D-01 Symmetry=a' - MO Center= -1.8D-01, -4.9D-01, -1.6D-13, r^2= 7.1D+00 + 93 2.746965 3 H s 94 -2.060274 3 H s + 14 -2.029572 1 O s 15 1.732691 1 O px + 60 -1.438217 2 C px 113 1.129624 4 H s + 132 1.129624 5 H s 76 1.076812 2 C dxy + 56 1.042235 2 C px 61 -0.913533 2 C py + + Vector 21 Occ=0.000000D+00 E= 2.237836D-01 Symmetry=a' + MO Center= 1.9D-01, 4.7D-01, 7.0D-17, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.105274 1 O s 93 -2.896270 3 H s - 55 2.380084 2 C s 57 -2.023833 2 C py - 112 -1.994703 4 H s 131 -1.994703 5 H s - 61 -1.824833 2 C py 59 1.732407 2 C s - 16 -0.898563 1 O py 15 -0.851754 1 O px - - Vector 22 Occ=0.000000D+00 E= 2.307655D-01 Symmetry=a" - MO Center= 2.4D-02, 5.7D-01, 1.9D-13, r^2= 6.8D+00 + 14 4.068260 1 O s 93 -2.852894 3 H s + 55 2.379294 2 C s 57 2.022064 2 C py + 112 -2.014204 4 H s 131 -2.014204 5 H s + 61 1.805158 2 C py 59 1.755274 2 C s + 16 0.901164 1 O py 15 0.888746 1 O px + + Vector 22 Occ=0.000000D+00 E= 2.306846D-01 Symmetry=a" + MO Center= -2.4D-02, -5.7D-01, -4.1D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.031832 1 O pz 62 -1.858408 2 C pz - 113 1.826492 4 H s 132 -1.826492 5 H s - 79 -1.289145 2 C dyz 112 -1.068227 4 H s - 131 1.068227 5 H s 58 0.515343 2 C pz - 120 -0.328682 4 H px 139 0.328682 5 H px - - Vector 23 Occ=0.000000D+00 E= 2.417556D-01 Symmetry=a' - MO Center= 4.7D-02, 2.8D-01, 1.8D-13, r^2= 8.7D+00 + 17 2.032561 1 O pz 62 -1.858409 2 C pz + 113 1.825140 4 H s 132 -1.825140 5 H s + 79 1.289462 2 C dyz 112 -1.066182 4 H s + 131 1.066182 5 H s 58 0.513534 2 C pz + 120 0.328478 4 H px 139 -0.328478 5 H px + + Vector 23 Occ=0.000000D+00 E= 2.413576D-01 Symmetry=a' + MO Center= -4.7D-02, -2.9D-01, 8.1D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 11.862570 2 C s 93 -5.744208 3 H s - 112 -5.305955 4 H s 131 -5.305955 5 H s - 55 5.100466 2 C s 57 -3.397596 2 C py - 16 -2.040877 1 O py 94 -1.907677 3 H s - 113 -1.679175 4 H s 132 -1.679175 5 H s - - Vector 24 Occ=0.000000D+00 E= 3.206326D-01 Symmetry=a' - MO Center= -3.5D-01, -6.7D-01, 3.9D-15, r^2= 6.5D+00 + 59 11.876008 2 C s 93 -5.747559 3 H s + 112 -5.307577 4 H s 131 -5.307577 5 H s + 55 5.112090 2 C s 57 3.397462 2 C py + 16 2.040051 1 O py 94 -1.908995 3 H s + 113 -1.682057 4 H s 132 -1.682057 5 H s + + Vector 24 Occ=0.000000D+00 E= 3.203553D-01 Symmetry=a' + MO Center= 3.5D-01, 6.7D-01, 3.0D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 6.182040 3 H s 56 -3.914098 2 C px - 112 -3.319478 4 H s 131 -3.319478 5 H s - 60 -2.489947 2 C px 75 -1.302336 2 C dxx - 101 -1.240610 3 H px 80 1.167037 2 C dzz - 92 1.059604 3 H s 94 1.040149 3 H s - - Vector 25 Occ=0.000000D+00 E= 3.328116D-01 Symmetry=a" - MO Center= 5.3D-01, -5.3D-01, -1.2D-13, r^2= 6.2D+00 + 93 6.176838 3 H s 56 3.912030 2 C px + 112 -3.315994 4 H s 131 -3.315994 5 H s + 60 2.486598 2 C px 75 -1.302383 2 C dxx + 101 1.240062 3 H px 80 1.166035 2 C dzz + 92 1.059401 3 H s 94 1.040348 3 H s + + Vector 25 Occ=0.000000D+00 E= 3.325347D-01 Symmetry=a" + MO Center= -5.2D-01, 5.3D-01, -7.3D-16, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 5.070315 4 H s 131 -5.070315 5 H s - 58 -3.801169 2 C pz 62 -3.409539 2 C pz - 113 1.918840 4 H s 132 -1.918840 5 H s - 77 1.802867 2 C dxz 17 1.315345 1 O pz - 79 0.935897 2 C dyz 111 0.850786 4 H s - - Vector 26 Occ=0.000000D+00 E= 3.628608D-01 Symmetry=a' - MO Center= -1.1D-01, 2.1D-01, 5.5D-14, r^2= 6.5D+00 + 112 5.065388 4 H s 131 -5.065388 5 H s + 58 -3.799282 2 C pz 62 -3.404099 2 C pz + 113 1.916336 4 H s 132 -1.916336 5 H s + 77 -1.802031 2 C dxz 17 1.313610 1 O pz + 79 -0.936288 2 C dyz 111 0.850808 4 H s + + Vector 26 Occ=0.000000D+00 E= 3.626220D-01 Symmetry=a' + MO Center= 1.1D-01, -2.1D-01, 1.0D-13, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 12.532044 2 C s 14 -9.157179 1 O s - 55 5.012488 2 C s 16 2.188640 1 O py - 93 -2.136044 3 H s 113 -2.058187 4 H s - 132 -2.058187 5 H s 112 -1.963930 4 H s - 131 -1.963930 5 H s 94 -1.925155 3 H s - - Vector 27 Occ=0.000000D+00 E= 3.955494D-01 Symmetry=a" - MO Center= -3.5D-01, -6.1D-01, -3.6D-14, r^2= 4.5D+00 + 59 12.524542 2 C s 14 -9.155785 1 O s + 55 5.022969 2 C s 16 -2.189807 1 O py + 93 -2.134781 3 H s 113 -2.056290 4 H s + 132 -2.056290 5 H s 112 -1.966285 4 H s + 131 -1.966285 5 H s 94 -1.925667 3 H s + + Vector 27 Occ=0.000000D+00 E= 3.955135D-01 Symmetry=a" + MO Center= 3.5D-01, 6.1D-01, -1.2D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.642639 4 H s 131 -2.642639 5 H s - 58 -1.809404 2 C pz 79 1.458735 2 C dyz - 113 -1.395089 4 H s 132 1.395089 5 H s - 17 -0.871403 1 O pz 62 0.831992 2 C pz - 121 0.828515 4 H py 140 -0.828515 5 H py - - Vector 28 Occ=0.000000D+00 E= 4.064647D-01 Symmetry=a' - MO Center= 4.2D-01, -5.8D-01, 1.3D-14, r^2= 4.5D+00 + 112 2.641960 4 H s 131 -2.641960 5 H s + 58 -1.809251 2 C pz 79 -1.458569 2 C dyz + 113 -1.394483 4 H s 132 1.394483 5 H s + 17 -0.871216 1 O pz 62 0.832021 2 C pz + 121 -0.828515 4 H py 140 0.828515 5 H py + + Vector 28 Occ=0.000000D+00 E= 4.064115D-01 Symmetry=a' + MO Center= -4.2D-01, 5.8D-01, 1.2D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 3.785166 2 C s 94 -2.318145 3 H s - 55 1.910854 2 C s 112 -1.910561 4 H s - 131 -1.910561 5 H s 14 -1.870131 1 O s - 93 1.425997 3 H s 76 1.170935 2 C dxy - 60 1.144091 2 C px 56 -1.099914 2 C px - - Vector 29 Occ=0.000000D+00 E= 4.794329D-01 Symmetry=a' - MO Center= 3.8D-02, -9.5D-01, 3.6D-13, r^2= 6.6D+00 + 59 3.769560 2 C s 94 -2.314133 3 H s + 55 1.909751 2 C s 112 -1.910229 4 H s + 131 -1.910229 5 H s 14 -1.859343 1 O s + 93 1.427945 3 H s 76 1.170956 2 C dxy + 60 -1.142828 2 C px 56 1.100428 2 C px + + Vector 29 Occ=0.000000D+00 E= 4.792484D-01 Symmetry=a' + MO Center= -3.8D-02, 9.5D-01, -6.2D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 9.718187 2 C s 93 -7.077409 3 H s - 112 -7.092922 4 H s 131 -7.092922 5 H s - 59 6.839021 2 C s 80 3.416257 2 C dzz - 57 -3.386510 2 C py 75 3.223501 2 C dxx - 14 -2.974144 1 O s 78 1.637263 2 C dyy - - Vector 30 Occ=0.000000D+00 E= 5.271238D-01 Symmetry=a' - MO Center= -1.3D-02, -1.0D+00, 3.7D-13, r^2= 5.4D+00 + 55 9.728361 2 C s 93 -7.078529 3 H s + 112 -7.092350 4 H s 131 -7.092350 5 H s + 59 6.836816 2 C s 80 3.412218 2 C dzz + 57 3.388718 2 C py 75 3.219594 2 C dxx + 14 -2.966563 1 O s 78 1.635818 2 C dyy + + Vector 30 Occ=0.000000D+00 E= 5.269925D-01 Symmetry=a' + MO Center= 1.3D-02, 1.0D+00, 3.1D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 10.270171 2 C s 59 10.047007 2 C s - 93 -4.434578 3 H s 112 -2.936704 4 H s - 131 -2.936704 5 H s 75 -2.200808 2 C dxx - 57 -2.179174 2 C py 113 -2.029572 4 H s - 132 -2.029572 5 H s 80 -1.951992 2 C dzz - - + 55 10.256403 2 C s 59 10.022747 2 C s + 93 -4.423530 3 H s 112 -2.923647 4 H s + 131 -2.923647 5 H s 75 -2.205023 2 C dxx + 57 2.176478 2 C py 113 -2.027032 4 H s + 132 -2.027032 5 H s 80 -1.958763 2 C dzz + + Vector 31 Occ=0.000000D+00 E= 5.311718D-01 Symmetry=a" + MO Center= 1.2D-02, 9.7D-01, 5.2D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.048188 3 H pz 120 0.973605 4 H px + 139 -0.973605 5 H px 122 -0.621513 4 H pz + 141 -0.621513 5 H pz 112 0.191282 4 H s + 131 -0.191282 5 H s 77 -0.179059 2 C dxz + 58 -0.130136 2 C pz 79 -0.128581 2 C dyz + + Vector 32 Occ=0.000000D+00 E= 5.481219D-01 Symmetry=a' + MO Center= 2.0D-01, 4.6D-01, 3.3D-16, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.349643 2 C px 59 1.708266 2 C s + 112 -1.676588 4 H s 131 -1.676588 5 H s + 76 -1.613276 2 C dxy 55 1.547179 2 C s + 93 1.527896 3 H s 80 -1.467199 2 C dzz + 94 -1.193029 3 H s 122 1.181634 4 H pz + + Vector 33 Occ=0.000000D+00 E= 5.543202D-01 Symmetry=a" + MO Center= 5.3D-02, 6.3D-01, 4.7D-14, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -3.961096 4 H s 131 3.961096 5 H s + 58 3.925895 2 C pz 77 -2.145710 2 C dxz + 113 1.598374 4 H s 132 -1.598374 5 H s + 122 1.389133 4 H pz 141 1.389133 5 H pz + 120 1.235228 4 H px 139 -1.235228 5 H px + + Vector 34 Occ=0.000000D+00 E= 5.638289D-01 Symmetry=a' + MO Center= -2.3D-01, 1.0D+00, -8.5D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 5.770845 3 H s 55 -3.280050 2 C s + 56 3.203821 2 C px 94 -2.618537 3 H s + 101 2.110620 3 H px 112 -1.687101 4 H s + 131 -1.687101 5 H s 113 1.430053 4 H s + 132 1.430053 5 H s 59 -1.128171 2 C s + + Vector 35 Occ=0.000000D+00 E= 5.691530D-01 Symmetry=a" + MO Center= -6.7D-02, 8.5D-01, 5.2D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.260899 2 C dxz 112 -2.997825 4 H s + 131 2.997825 5 H s 113 1.822764 4 H s + 132 -1.822764 5 H s 58 1.712394 2 C pz + 79 1.676788 2 C dyz 103 1.664037 3 H pz + 111 -1.167357 4 H s 130 1.167357 5 H s + + Vector 36 Occ=0.000000D+00 E= 5.784381D-01 Symmetry=a' + MO Center= 3.1D-02, 9.3D-01, 2.1D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.377421 2 C s 78 3.063602 2 C dyy + 10 -2.769352 1 O s 112 -2.478021 4 H s + 131 -2.478021 5 H s 14 -2.220566 1 O s + 57 -1.551422 2 C py 59 1.398231 2 C s + 12 -1.373932 1 O py 75 -1.155637 2 C dxx + + Vector 37 Occ=0.000000D+00 E= 6.309991D-01 Symmetry=a' + MO Center= -1.8D-02, 2.3D-01, 4.5D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.939309 1 O s 78 -3.836386 2 C dyy + 16 2.962286 1 O py 57 2.808481 2 C py + 112 -1.710193 4 H s 131 -1.710193 5 H s + 10 1.565497 1 O s 121 1.564455 4 H py + 140 1.564455 5 H py 93 -1.498426 3 H s + + Vector 38 Occ=0.000000D+00 E= 7.173382D-01 Symmetry=a" + MO Center= 5.0D-01, 4.5D-01, 1.2D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 5.118052 2 C dyz 77 -4.589091 2 C dxz + 58 -3.940813 2 C pz 121 -2.287462 4 H py + 140 2.287462 5 H py 112 2.233067 4 H s + 131 -2.233067 5 H s 13 1.336326 1 O pz + 111 1.027989 4 H s 130 -1.027989 5 H s + + Vector 39 Occ=0.000000D+00 E= 7.333764D-01 Symmetry=a' + MO Center= -4.7D-01, 4.1D-01, -4.1D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 5.599602 2 C dxy 80 -3.291471 2 C dzz + 56 -3.033829 2 C px 75 2.348089 2 C dxx + 102 2.324790 3 H py 92 -1.671780 3 H s + 93 -1.640883 3 H s 121 -1.459261 4 H py + 140 -1.459261 5 H py 122 1.360426 4 H pz + + Vector 40 Occ=0.000000D+00 E= 7.595531D-01 Symmetry=a' + MO Center= -9.7D-02, 4.2D-01, -4.2D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 11.101492 2 C py 55 -9.917407 2 C s + 14 7.022901 1 O s 10 5.042564 1 O s + 59 -4.233738 2 C s 12 3.216929 1 O py + 102 -2.105145 3 H py 16 1.994908 1 O py + 33 1.679393 1 O dyy 121 -1.649485 4 H py + + Vector 41 Occ=0.000000D+00 E= 8.148261D-01 Symmetry=a' + MO Center= 1.3D-01, 1.0D+00, -8.3D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 7.165301 2 C px 76 6.246926 2 C dxy + 92 3.091298 3 H s 93 2.797789 3 H s + 120 -2.277889 4 H px 139 -2.277889 5 H px + 122 1.675588 4 H pz 141 -1.675588 5 H pz + 55 1.579872 2 C s 112 -1.564767 4 H s + + Vector 42 Occ=0.000000D+00 E= 8.257947D-01 Symmetry=a" + MO Center= -2.3D-01, 9.9D-01, 2.0D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 6.958867 2 C pz 79 6.335160 2 C dyz + 103 -3.116118 3 H pz 111 -2.775932 4 H s + 130 2.775932 5 H s 77 -2.522999 2 C dxz + 112 -2.138392 4 H s 131 2.138392 5 H s + 120 1.420879 4 H px 139 -1.420879 5 H px + + Vector 43 Occ=0.000000D+00 E= 8.644516D-01 Symmetry=a' + MO Center= -4.5D-01, 8.1D-01, 5.5D-12, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 7.179917 3 H s 56 5.217973 2 C px + 112 -4.245067 4 H s 131 -4.245067 5 H s + 92 3.039549 3 H s 101 2.990256 3 H px + 111 -2.107018 4 H s 130 -2.107018 5 H s + 57 1.755262 2 C py 75 -1.757880 2 C dxx + + Vector 44 Occ=0.000000D+00 E= 8.697583D-01 Symmetry=a" + MO Center= 4.1D-01, 8.4D-01, -5.0D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 6.417308 4 H s 131 -6.417308 5 H s + 58 -5.497412 2 C pz 111 2.946578 4 H s + 130 -2.946578 5 H s 79 -2.460528 2 C dyz + 122 -2.377897 4 H pz 141 -2.377897 5 H pz + 77 -2.317403 2 C dxz 121 -1.182643 4 H py + + Vector 45 Occ=0.000000D+00 E= 9.601000D-01 Symmetry=a' + MO Center= -1.4D-01, 9.3D-01, -5.3D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 24.082481 2 C s 93 -7.806628 3 H s + 112 -6.888666 4 H s 131 -6.888666 5 H s + 59 6.175284 2 C s 92 -4.204399 3 H s + 57 3.952966 2 C py 111 -3.515762 4 H s + 130 -3.515762 5 H s 101 -3.163889 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.034721D+00 Symmetry=a' + MO Center= 4.2D-01, -9.9D-01, 2.2D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.774505 2 C s 59 5.776250 2 C s + 14 -3.755801 1 O s 112 -3.353271 4 H s + 131 -3.353271 5 H s 56 2.232306 2 C px + 57 1.769377 2 C py 35 1.493116 1 O dzz + 31 -1.389938 1 O dxy 33 1.273006 1 O dyy + + Vector 47 Occ=0.000000D+00 E= 1.040757D+00 Symmetry=a' + MO Center= -5.2D-01, -1.0D+00, -4.3D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 7.786754 2 C s 55 7.698225 2 C s + 14 -5.018226 1 O s 93 -4.891898 3 H s + 112 -2.499805 4 H s 131 -2.499805 5 H s + 56 -2.349058 2 C px 57 2.195278 2 C py + 30 1.766397 1 O dxx 33 1.737626 1 O dyy + + Vector 48 Occ=0.000000D+00 E= 1.061653D+00 Symmetry=a' + MO Center= 3.1D-01, -5.3D-01, 6.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.452691 2 C s 80 2.463225 2 C dzz + 75 -1.694912 2 C dxx 59 1.497868 2 C s + 112 -1.461284 4 H s 131 -1.461284 5 H s + 30 1.200665 1 O dxx 57 1.193795 2 C py + 111 -1.188961 4 H s 130 -1.188961 5 H s + + Vector 49 Occ=0.000000D+00 E= 1.065229D+00 Symmetry=a" + MO Center= 1.7D-01, -6.6D-01, 3.3D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -3.321241 2 C dxz 58 3.120794 2 C pz + 112 -1.666325 4 H s 131 1.666325 5 H s + 32 1.650098 1 O dxz 103 -1.581435 3 H pz + 34 -1.359595 1 O dyz 120 1.258649 4 H px + 139 -1.258649 5 H px 17 -0.859405 1 O pz + + Vector 50 Occ=0.000000D+00 E= 1.086495D+00 Symmetry=a" + MO Center= -2.8D-01, -8.1D-01, -6.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.809944 2 C dxz 58 2.430759 2 C pz + 112 -2.279544 4 H s 131 2.279544 5 H s + 111 -1.686436 4 H s 130 1.686436 5 H s + 32 -1.499575 1 O dxz 62 1.229120 2 C pz + 34 -1.129940 1 O dyz 17 -1.091617 1 O pz + + Vector 51 Occ=0.000000D+00 E= 1.259906D+00 Symmetry=a' + MO Center= 1.3D-01, -4.7D-01, 3.9D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 8.939836 2 C py 78 -3.621229 2 C dyy + 10 3.228594 1 O s 14 2.620999 1 O s + 35 2.185365 1 O dzz 12 2.024059 1 O py + 30 1.988019 1 O dxx 59 1.991528 2 C s + 93 -1.193091 3 H s 80 -0.972763 2 C dzz + + Vector 52 Occ=0.000000D+00 E= 1.332703D+00 Symmetry=a' + MO Center= -6.3D-02, 5.7D-01, -2.0D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 14.877441 2 C s 80 -6.137050 2 C dzz + 51 -3.577101 2 C s 57 -3.450261 2 C py + 75 -3.193460 2 C dxx 10 -2.937271 1 O s + 76 2.891962 2 C dxy 12 -2.796190 1 O py + 78 -2.699353 2 C dyy 59 2.288043 2 C s + + Vector 53 Occ=0.000000D+00 E= 1.350169D+00 Symmetry=a' + MO Center= -1.4D-01, 3.2D-01, -1.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.990647 2 C s 76 -4.660101 2 C dxy + 75 -4.601595 2 C dxx 78 -3.910821 2 C dyy + 14 2.395813 1 O s 11 -2.300127 1 O px + 51 -2.220186 2 C s 57 1.979088 2 C py + 56 1.830462 2 C px 59 1.681800 2 C s + + Vector 54 Occ=0.000000D+00 E= 1.376319D+00 Symmetry=a" + MO Center= 1.2D-01, 2.1D-01, 2.8D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -4.664531 2 C dyz 77 4.310214 2 C dxz + 58 2.439504 2 C pz 13 -2.395794 1 O pz + 34 -1.560715 1 O dyz 121 1.289070 4 H py + 140 -1.289070 5 H py 112 -1.208685 4 H s + 131 1.208685 5 H s 103 0.969537 3 H pz + + Vector 55 Occ=0.000000D+00 E= 1.542289D+00 Symmetry=a" + MO Center= 5.9D-02, 3.8D-01, 2.1D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.393580 2 C pz 112 -2.112794 4 H s + 131 2.112794 5 H s 13 -2.054317 1 O pz + 34 -1.839651 1 O dyz 77 1.747757 2 C dxz + 79 -1.717208 2 C dyz 111 -1.686129 4 H s + 130 1.686129 5 H s 121 1.209041 4 H py + + Vector 56 Occ=0.000000D+00 E= 1.590797D+00 Symmetry=a' + MO Center= -3.8D-02, 4.3D-01, 6.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.754051 2 C px 11 -1.912101 1 O px + 76 -1.871320 2 C dxy 31 -1.840744 1 O dxy + 92 1.787835 3 H s 93 1.785077 3 H s + 80 1.398216 2 C dzz 112 -1.222345 4 H s + 131 -1.222345 5 H s 75 -1.158773 2 C dxx + + Vector 57 Occ=0.000000D+00 E= 1.715392D+00 Symmetry=a' + MO Center= -5.5D-02, 2.9D-01, -1.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 15.277322 2 C s 12 -5.989205 1 O py + 57 -5.494576 2 C py 14 -5.000338 1 O s + 10 -4.789151 1 O s 93 -3.772648 3 H s + 92 -3.401272 3 H s 33 -3.355720 1 O dyy + 59 3.047715 2 C s 56 -2.816602 2 C px + + Vector 58 Occ=0.000000D+00 E= 1.734971D+00 Symmetry=a" + MO Center= 2.4D-01, 7.9D-01, 1.8D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.978385 2 C pz 112 -2.870038 4 H s + 131 2.870038 5 H s 111 -1.972594 4 H s + 130 1.972594 5 H s 79 1.735072 2 C dyz + 122 1.491232 4 H pz 141 1.491232 5 H pz + 113 0.991461 4 H s 132 -0.991461 5 H s + + Vector 59 Occ=0.000000D+00 E= 1.754887D+00 Symmetry=a' + MO Center= -1.8D-01, 7.2D-01, 5.7D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.830317 2 C s 57 2.885249 2 C py + 112 -2.465595 4 H s 131 -2.465595 5 H s + 14 1.991907 1 O s 111 -1.911966 4 H s + 130 -1.911966 5 H s 56 1.365954 2 C px + 122 1.140691 4 H pz 141 -1.140691 5 H pz + + Vector 60 Occ=0.000000D+00 E= 1.779834D+00 Symmetry=a' + MO Center= 4.1D-02, 3.4D-01, -2.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 12.957614 2 C s 57 -7.422072 2 C py + 14 -6.684097 1 O s 12 -6.363410 1 O py + 10 -5.298572 1 O s 59 3.981091 2 C s + 33 -3.636743 1 O dyy 93 2.478720 3 H s + 56 2.245540 2 C px 16 -2.055155 1 O py + + Vector 61 Occ=0.000000D+00 E= 1.786010D+00 Symmetry=a" + MO Center= -1.7D-01, 9.3D-01, 1.6D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.822234 3 H pz 58 0.786952 2 C pz + 120 0.737816 4 H px 139 -0.737816 5 H px + 103 0.724889 3 H pz 112 -0.721020 4 H s + 131 0.721020 5 H s 117 -0.598792 4 H px + 136 0.598792 5 H px 111 -0.536783 4 H s + + Vector 62 Occ=0.000000D+00 E= 1.945516D+00 Symmetry=a' + MO Center= -1.3D-01, 8.0D-01, -1.9D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.275660 2 C px 93 2.242075 3 H s + 92 1.976284 3 H s 70 1.384671 2 C dxy + 101 1.228088 3 H px 55 -1.075594 2 C s + 76 0.975536 2 C dxy 112 -0.929768 4 H s + 131 -0.929768 5 H s 31 0.880423 1 O dxy + + Vector 63 Occ=0.000000D+00 E= 1.990599D+00 Symmetry=a" + MO Center= 9.3D-02, 7.7D-01, -2.1D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.990505 2 C pz 112 -2.435194 4 H s + 131 2.435194 5 H s 111 -2.284982 4 H s + 130 2.284982 5 H s 73 1.865921 2 C dyz + 79 1.584724 2 C dyz 71 1.341508 2 C dxz + 34 1.099580 1 O dyz 120 0.913552 4 H px + + Vector 64 Occ=0.000000D+00 E= 2.190512D+00 Symmetry=a' + MO Center= -6.9D-02, 7.3D-01, -5.9D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.680567 2 C py 55 3.187913 2 C s + 10 2.908562 1 O s 111 -2.316307 4 H s + 112 -2.308776 4 H s 130 -2.316307 5 H s + 131 -2.308776 5 H s 12 1.936603 1 O py + 93 -1.937090 3 H s 92 -1.642065 3 H s + + Vector 65 Occ=0.000000D+00 E= 2.310887D+00 Symmetry=a" + MO Center= -2.8D-02, 6.9D-01, -8.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 2.085393 4 H s 130 -2.085393 5 H s + 77 -1.640937 2 C dxz 73 -1.483538 2 C dyz + 58 -1.412374 2 C pz 112 1.283447 4 H s + 131 -1.283447 5 H s 85 -1.190190 2 C fxyz + 34 -0.827013 1 O dyz 79 -0.817752 2 C dyz + + Vector 66 Occ=0.000000D+00 E= 2.317538D+00 Symmetry=a' + MO Center= 3.2D-02, 7.0D-01, -6.8D-14, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 7.327633 2 C s 92 -3.015754 3 H s + 57 2.289785 2 C py 93 -2.258870 3 H s + 112 -1.914221 4 H s 131 -1.914221 5 H s + 111 -1.838985 4 H s 130 -1.838985 5 H s + 70 -1.302585 2 C dxy 59 1.110730 2 C s + + Vector 67 Occ=0.000000D+00 E= 2.382146D+00 Symmetry=a' + MO Center= 8.7D-02, 9.1D-01, -9.6D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 18.893176 2 C s 111 -6.768316 4 H s + 130 -6.768316 5 H s 57 5.509431 2 C py + 112 -5.442532 4 H s 131 -5.442532 5 H s + 92 -4.289662 3 H s 93 -3.933003 3 H s + 59 2.880551 2 C s 101 -2.072623 3 H px + + Vector 68 Occ=0.000000D+00 E= 2.440272D+00 Symmetry=a' + MO Center= -4.1D-01, 7.8D-01, -8.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 9.376193 3 H s 56 8.684665 2 C px + 93 7.240587 3 H s 111 -3.427639 4 H s + 130 -3.427639 5 H s 101 2.947351 3 H px + 55 -2.717800 2 C s 112 -2.514032 4 H s + 131 -2.514032 5 H s 76 2.397495 2 C dxy + + Vector 69 Occ=0.000000D+00 E= 2.475997D+00 Symmetry=a" + MO Center= 2.2D-01, 8.4D-01, 8.3D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 9.139529 2 C pz 111 -7.407938 4 H s + 130 7.407938 5 H s 112 -5.538217 4 H s + 131 5.538217 5 H s 79 3.431504 2 C dyz + 85 2.943403 2 C fxyz 77 2.643947 2 C dxz + 71 2.092766 2 C dxz 122 1.714574 4 H pz + + Vector 70 Occ=0.000000D+00 E= 2.546287D+00 Symmetry=a" + MO Center= 2.6D-01, 8.9D-01, 1.4D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.371505 2 C pz 111 -2.917954 4 H s + 130 2.917954 5 H s 71 1.567622 2 C dxz + 79 1.299441 2 C dyz 73 1.150644 2 C dyz + 119 1.063922 4 H pz 138 1.063922 5 H pz + 103 -0.844007 3 H pz 54 0.628859 2 C pz + + Vector 71 Occ=0.000000D+00 E= 2.555640D+00 Symmetry=a' + MO Center= -4.9D-01, 8.1D-01, -1.4D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 4.443514 3 H s 56 3.811820 2 C px + 98 1.564118 3 H px 55 -1.206884 2 C s + 69 -1.155900 2 C dxx 111 -1.057690 4 H s + 130 -1.057690 5 H s 76 0.948681 2 C dxy + 93 0.928307 3 H s 74 0.750015 2 C dzz + + Vector 72 Occ=0.000000D+00 E= 2.719550D+00 Symmetry=a' + MO Center= 6.0D-02, 4.7D-01, 5.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 9.710158 2 C s 10 4.294918 1 O s + 111 -3.698472 4 H s 130 -3.698472 5 H s + 33 -3.177944 1 O dyy 59 -2.947735 2 C s + 35 -2.562091 1 O dzz 92 -2.523184 3 H s + 30 -2.451557 1 O dxx 6 -2.314008 1 O s + + Vector 73 Occ=0.000000D+00 E= 2.843657D+00 Symmetry=a' + MO Center= 1.7D-02, -4.0D-01, -3.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.099167 1 O s 55 -7.930477 2 C s + 57 -6.549472 2 C py 30 -4.224871 1 O dxx + 35 -4.151323 1 O dzz 33 -3.902190 1 O dyy + 111 3.656451 4 H s 130 3.656451 5 H s + 6 -3.622716 1 O s 92 3.577810 3 H s + + Vector 74 Occ=0.000000D+00 E= 2.908156D+00 Symmetry=a" + MO Center= 3.7D-02, 8.8D-01, -9.5D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.316120 2 C fxxz 111 -0.694580 4 H s + 130 0.694580 5 H s 124 -0.681586 4 H dxy + 143 0.681586 5 H dxy 108 -0.625221 3 H dyz + 58 0.568833 2 C pz 71 0.460754 2 C dxz + 79 -0.441514 2 C dyz 77 0.389185 2 C dxz + + Vector 75 Occ=0.000000D+00 E= 2.934616D+00 Symmetry=a" + MO Center= -5.7D-02, 6.0D-01, -2.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.548756 2 C pz 111 -2.874003 4 H s + 130 2.874003 5 H s 112 -1.946534 4 H s + 131 1.946534 5 H s 88 1.894965 2 C fyyz + 77 1.556118 2 C dxz 34 -1.480453 1 O dyz + 79 -1.337861 2 C dyz 71 1.210761 2 C dxz + + Vector 76 Occ=0.000000D+00 E= 2.949245D+00 Symmetry=a' + MO Center= -6.2D-02, 4.7D-01, 6.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 3.456855 3 H s 56 3.418099 2 C px + 76 -1.981752 2 C dxy 84 1.981867 2 C fxyy + 93 1.932670 3 H s 31 -1.658969 1 O dxy + 111 -1.516287 4 H s 130 -1.516287 5 H s + 55 -1.502264 2 C s 80 1.413968 2 C dzz + + Vector 77 Occ=0.000000D+00 E= 3.014407D+00 Symmetry=a' + MO Center= 1.4D-01, 5.5D-01, 1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.283792 2 C s 12 -1.691337 1 O py + 78 -1.083273 2 C dyy 80 -1.004950 2 C dzz + 33 -0.953311 1 O dyy 82 -0.897478 2 C fxxy + 111 -0.700309 4 H s 130 -0.700309 5 H s + 69 -0.677055 2 C dxx 72 -0.678006 2 C dyy + + Vector 78 Occ=0.000000D+00 E= 3.052702D+00 Symmetry=a" + MO Center= 1.6D-01, 8.8D-01, 5.3D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.322905 2 C dxz 111 -1.061127 4 H s + 130 1.061127 5 H s 79 -0.832807 2 C dyz + 71 0.723233 2 C dxz 90 0.664398 2 C fzzz + 108 0.641210 3 H dyz 125 -0.603276 4 H dxz + 144 -0.603276 5 H dxz 112 -0.565451 4 H s + + Vector 79 Occ=0.000000D+00 E= 3.078074D+00 Symmetry=a' + MO Center= -3.0D-01, 7.9D-01, -6.5D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.758580 3 H s 111 -1.550615 4 H s + 130 -1.550615 5 H s 76 -1.412846 2 C dxy + 56 1.390340 2 C px 80 1.095053 2 C dzz + 75 -1.055002 2 C dxx 55 1.047601 2 C s + 93 1.002970 3 H s 86 0.850026 2 C fxzz + + Vector 80 Occ=0.000000D+00 E= 3.196558D+00 Symmetry=a" + MO Center= 1.5D-01, 4.1D-01, -2.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 2.010149 2 C dyz 34 1.176828 1 O dyz + 58 -1.086863 2 C pz 28 -0.946820 1 O dyz + 88 -0.923875 2 C fyyz 77 -0.835809 2 C dxz + 13 0.760919 1 O pz 73 0.692880 2 C dyz + 71 0.677647 2 C dxz 121 -0.648563 4 H py + + Vector 81 Occ=0.000000D+00 E= 3.212612D+00 Symmetry=a' + MO Center= -2.5D-01, 4.3D-01, 1.6D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.379698 2 C s 76 -1.342831 2 C dxy + 92 -1.245641 3 H s 74 -1.052812 2 C dzz + 78 -0.852821 2 C dyy 25 0.738856 1 O dxy + 75 -0.707022 2 C dxx 31 -0.695258 1 O dxy + 72 -0.674864 2 C dyy 98 -0.671335 3 H px + + Vector 82 Occ=0.000000D+00 E= 3.258640D+00 Symmetry=a' + MO Center= -4.9D-02, 1.5D-01, 1.3D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 8.215719 2 C s 12 -3.276998 1 O py + 33 -2.988863 1 O dyy 75 -1.475922 2 C dxx + 59 1.341716 2 C s 87 -1.248988 2 C fyyy + 82 -1.211588 2 C fxxy 89 -1.132757 2 C fyzz + 57 -1.103136 2 C py 80 -1.038667 2 C dzz + + Vector 83 Occ=0.000000D+00 E= 3.356568D+00 Symmetry=a' + MO Center= 1.5D-02, 5.6D-01, 2.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 10.012964 2 C s 69 -3.720476 2 C dxx + 78 -3.532357 2 C dyy 72 -3.488310 2 C dyy + 74 -3.444062 2 C dzz 75 -3.437570 2 C dxx + 80 -3.240012 2 C dzz 14 2.417898 1 O s + 51 1.810525 2 C s 59 1.524940 2 C s + + Vector 84 Occ=0.000000D+00 E= 3.439360D+00 Symmetry=a' + MO Center= 9.8D-02, -1.5D-02, 1.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.922620 2 C dzz 56 1.603487 2 C px + 111 -1.447734 4 H s 130 -1.447734 5 H s + 74 1.221663 2 C dzz 92 1.185543 3 H s + 112 -0.904720 4 H s 131 -0.904720 5 H s + 30 0.696757 1 O dxx 25 0.687786 1 O dxy + + Vector 85 Occ=0.000000D+00 E= 3.454263D+00 Symmetry=a" + MO Center= -1.7D-02, -3.3D-01, 3.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.487556 2 C dxz 26 1.652376 1 O dxz + 58 1.519065 2 C pz 111 -1.519571 4 H s + 130 1.519571 5 H s 32 -1.291203 1 O dxz + 112 -0.880481 4 H s 131 0.880481 5 H s + 85 -0.806281 2 C fxyz 108 -0.606730 3 H dyz + + Vector 86 Occ=0.000000D+00 E= 3.480329D+00 Symmetry=a" + MO Center= -4.1D-02, 9.0D-01, -3.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.938387 2 C fxxz 106 0.874274 3 H dxz + 123 -0.415914 4 H dxx 142 0.415914 5 H dxx + 125 -0.398690 4 H dxz 144 -0.398690 5 H dxz + 128 0.363481 4 H dzz 147 -0.363481 5 H dzz + 108 0.338156 3 H dyz 120 0.301421 4 H px + + Vector 87 Occ=0.000000D+00 E= 3.516776D+00 Symmetry=a' + MO Center= 1.3D-01, -1.5D-01, 1.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -0.717834 1 O dzz 55 -0.714818 2 C s + 24 0.702793 1 O dxx 74 0.676553 2 C dzz + 25 0.601490 1 O dxy 78 0.557010 2 C dyy + 124 -0.552012 4 H dxy 143 -0.552012 5 H dxy + 82 0.521493 2 C fxxy 76 0.489448 2 C dxy + + Vector 88 Occ=0.000000D+00 E= 3.595599D+00 Symmetry=a" + MO Center= -2.0D-01, 2.3D-01, 1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.377780 2 C fxyz 108 1.087924 3 H dyz + 26 1.006798 1 O dxz 79 -0.779066 2 C dyz + 71 -0.763980 2 C dxz 58 -0.733793 2 C pz + 111 0.711640 4 H s 130 -0.711640 5 H s + 124 -0.586390 4 H dxy 143 0.586390 5 H dxy + + Vector 89 Occ=0.000000D+00 E= 3.894136D+00 Symmetry=a' + MO Center= -2.4D-02, 4.6D-01, -2.3D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.095793 2 C py 10 1.823962 1 O s + 14 1.686107 1 O s 78 -1.442440 2 C dyy + 12 1.233753 1 O py 86 -1.047390 2 C fxzz + 92 -0.969928 3 H s 25 0.782803 1 O dxy + 84 -0.717864 2 C fxyy 82 0.711404 2 C fxxy + + Vector 90 Occ=0.000000D+00 E= 3.903407D+00 Symmetry=a" + MO Center= 1.2D-01, -2.7D-02, 2.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.369918 1 O dyz 88 -1.087545 2 C fyyz + 111 1.047109 4 H s 130 -1.047109 5 H s + 71 -0.932784 2 C dxz 90 -0.692849 2 C fzzz + 83 -0.609812 2 C fxxz 34 -0.546877 1 O dyz + 58 -0.532377 2 C pz 119 -0.514270 4 H pz + + Vector 91 Occ=0.000000D+00 E= 3.941915D+00 Symmetry=a' + MO Center= -7.0D-02, 4.4D-01, 4.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.321627 1 O s 57 1.169155 2 C py + 84 1.105416 2 C fxyy 14 1.087655 1 O s + 78 -1.012073 2 C dyy 55 -0.936288 2 C s + 25 -0.882274 1 O dxy 81 0.762435 2 C fxxx + 125 0.749539 4 H dxz 144 -0.749539 5 H dxz + + Vector 92 Occ=0.000000D+00 E= 4.127422D+00 Symmetry=a" + MO Center= 2.1D-01, 6.6D-01, 3.5D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.977844 2 C pz 112 -1.960260 4 H s + 131 1.960260 5 H s 111 -1.731893 4 H s + 130 1.731893 5 H s 54 1.331223 2 C pz + 122 0.946900 4 H pz 141 0.946900 5 H pz + 83 -0.899834 2 C fxxz 85 -0.842357 2 C fxyz + + Vector 93 Occ=0.000000D+00 E= 4.141310D+00 Symmetry=a' + MO Center= -2.3D-01, 4.2D-01, -5.7D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 2.482371 3 H s 93 2.446993 3 H s + 56 2.350081 2 C px 111 -1.593367 4 H s + 130 -1.593367 5 H s 52 1.386541 2 C px + 112 -1.291860 4 H s 131 -1.291860 5 H s + 101 1.260147 3 H px 55 1.193756 2 C s + + Vector 94 Occ=0.000000D+00 E= 4.154392D+00 Symmetry=a' + MO Center= -5.8D-02, -5.8D-02, -3.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.900200 2 C s 10 -2.979933 1 O s + 57 -2.560588 2 C py 12 -2.372749 1 O py + 14 -2.126663 1 O s 59 1.561170 2 C s + 78 1.192988 2 C dyy 93 -1.182697 3 H s + 87 -1.069680 2 C fyyy 92 -0.884330 3 H s + + Vector 95 Occ=0.000000D+00 E= 4.423538D+00 Symmetry=a' + MO Center= -2.0D-02, 6.1D-01, 3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 5.198227 3 H s 56 4.892221 2 C px + 111 -4.152196 4 H s 130 -4.152196 5 H s + 93 2.731640 3 H s 112 -2.558550 4 H s + 131 -2.558550 5 H s 55 2.273966 2 C s + 52 1.902138 2 C px 86 1.700780 2 C fxzz + + Vector 96 Occ=0.000000D+00 E= 4.473095D+00 Symmetry=a' + MO Center= -2.8D-01, 8.5D-01, -4.9D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 11.108018 2 C s 92 -7.969341 3 H s + 57 6.821711 2 C py 111 -5.303864 4 H s + 130 -5.303864 5 H s 93 -4.722155 3 H s + 112 -3.126880 4 H s 131 -3.126880 5 H s + 51 3.048499 2 C s 101 -2.576045 3 H px + + Vector 97 Occ=0.000000D+00 E= 4.482918D+00 Symmetry=a" + MO Center= 1.6D-01, 6.2D-01, 4.0D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -7.096036 4 H s 130 7.096036 5 H s + 58 6.729219 2 C pz 112 -3.972186 4 H s + 131 3.972186 5 H s 54 2.501527 2 C pz + 79 2.368884 2 C dyz 73 2.203006 2 C dyz + 71 1.994693 2 C dxz 83 1.790326 2 C fxxz + + Vector 98 Occ=0.000000D+00 E= 4.601873D+00 Symmetry=a' + MO Center= -1.5D-01, 7.3D-01, 3.1D-13, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 6.633816 3 H s 56 5.559749 2 C px + 111 -4.495235 4 H s 130 -4.495235 5 H s + 93 3.613526 3 H s 70 2.565335 2 C dxy + 112 -2.308743 4 H s 131 -2.308743 5 H s + 84 2.020028 2 C fxyy 76 1.817648 2 C dxy + + Vector 99 Occ=0.000000D+00 E= 4.650568D+00 Symmetry=a" + MO Center= 5.7D-02, 3.7D-01, -7.0D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 3.476122 2 C fxxz 90 -1.477368 2 C fzzz + 38 1.045917 1 O fxxz 106 -0.995034 3 H dxz + 124 0.880314 4 H dxy 143 -0.880314 5 H dxy + 125 0.692608 4 H dxz 144 0.692608 5 H dxz + 85 0.674970 2 C fxyz 117 -0.641872 4 H px + + Vector 100 Occ=0.000000D+00 E= 4.656152D+00 Symmetry=a' + MO Center= 5.7D-02, 3.4D-01, 7.3D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 2.439919 2 C fxxy 51 -1.755771 2 C s + 92 -1.695858 3 H s 72 1.293597 2 C dyy + 56 -1.109642 2 C px 89 1.068520 2 C fyzz + 111 1.027392 4 H s 130 1.027392 5 H s + 69 0.965219 2 C dxx 105 -0.914948 3 H dxy + + Vector 101 Occ=0.000000D+00 E= 4.663885D+00 Symmetry=a" + MO Center= 2.5D-01, 6.3D-01, -2.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 5.440546 4 H s 130 -5.440546 5 H s + 58 -4.888913 2 C pz 73 -2.836450 2 C dyz + 112 2.798607 4 H s 131 -2.798607 5 H s + 88 -2.582295 2 C fyyz 79 -1.799865 2 C dyz + 85 -1.712507 2 C fxyz 54 -1.543548 2 C pz + + Vector 102 Occ=0.000000D+00 E= 4.806997D+00 Symmetry=a' + MO Center= 9.7D-02, 3.8D-01, -4.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.192814 2 C s 74 2.008736 2 C dzz + 111 -1.984379 4 H s 130 -1.984379 5 H s + 86 1.918978 2 C fxzz 12 -1.876052 1 O py + 92 -1.818472 3 H s 10 -1.431361 1 O s + 57 -1.381897 2 C py 89 1.311112 2 C fyzz + + Vector 103 Occ=0.000000D+00 E= 4.870353D+00 Symmetry=a" + MO Center= -1.6D-01, 4.0D-01, 3.2D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 2.646299 2 C fxyz 71 2.425503 2 C dxz + 111 -1.711713 4 H s 130 1.711713 5 H s + 106 1.570317 3 H dxz 77 0.935810 2 C dxz + 123 0.794327 4 H dxx 142 -0.794327 5 H dxx + 40 -0.755642 1 O fxyz 38 -0.708449 1 O fxxz + + Vector 104 Occ=0.000000D+00 E= 4.872142D+00 Symmetry=a' + MO Center= -2.6D-01, 7.4D-01, -2.9D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.054038 2 C s 92 -3.605797 3 H s + 86 2.033149 2 C fxzz 57 -1.866420 2 C py + 69 1.867540 2 C dxx 10 -1.611149 1 O s + 56 -1.464788 2 C px 12 -1.372573 1 O py + 105 1.256906 3 H dxy 89 -1.223589 2 C fyzz + + Vector 105 Occ=0.000000D+00 E= 4.951730D+00 Symmetry=a' + MO Center= 4.5D-02, -1.1D-01, -5.0D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 2.768145 2 C s 56 2.679114 2 C px + 92 2.472516 3 H s 111 -2.371937 4 H s + 130 -2.371937 5 H s 11 -1.394893 1 O px + 93 1.374424 3 H s 41 1.336845 1 O fxzz + 86 1.304998 2 C fxzz 76 -1.291855 2 C dxy + + Vector 106 Occ=0.000000D+00 E= 4.991231D+00 Symmetry=a" + MO Center= -1.1D-02, -2.2D-02, -3.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.941832 2 C pz 111 -1.771986 4 H s + 130 1.771986 5 H s 77 1.574154 2 C dxz + 79 -1.478030 2 C dyz 88 -1.418372 2 C fyyz + 13 -1.327466 1 O pz 38 1.231212 1 O fxxz + 71 1.214861 2 C dxz 85 1.081687 2 C fxyz + + Vector 107 Occ=0.000000D+00 E= 5.048096D+00 Symmetry=a' + MO Center= -4.8D-03, -5.6D-01, -7.1D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.180262 1 O fxzz 51 1.111096 2 C s + 55 -0.982438 2 C s 93 -0.905774 3 H s + 57 0.890893 2 C py 12 0.808820 1 O py + 36 -0.749958 1 O fxxx 10 0.618372 1 O s + 56 -0.578747 2 C px 75 0.536544 2 C dxx + + Vector 108 Occ=0.000000D+00 E= 5.110526D+00 Symmetry=a" + MO Center= 2.4D-02, -5.6D-01, -1.6D-16, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 2.037411 1 O fxxz 83 -1.844012 2 C fxxz + 45 -0.865324 1 O fzzz 90 0.515061 2 C fzzz + 106 0.410274 3 H dxz 125 -0.312524 4 H dxz + 144 -0.312524 5 H dxz 124 -0.307261 4 H dxy + 143 0.307261 5 H dxy 40 0.302368 1 O fxyz + + Vector 109 Occ=0.000000D+00 E= 5.461573D+00 Symmetry=a" + MO Center= 3.9D-02, -4.3D-01, 8.7D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 3.518404 1 O fxyz 85 2.509700 2 C fxyz + 77 -0.767454 2 C dxz 90 -0.725724 2 C fzzz + 88 0.700883 2 C fyyz 79 0.599338 2 C dyz + 73 0.540574 2 C dyz 126 0.419329 4 H dyy + 145 -0.419329 5 H dyy 13 0.330780 1 O pz + + Vector 110 Occ=0.000000D+00 E= 5.481349D+00 Symmetry=a' + MO Center= -7.2D-03, -4.0D-01, -1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -1.801496 1 O fyzz 82 1.810126 2 C fxxy + 37 1.776243 1 O fxxy 89 -1.510659 2 C fyzz + 70 -0.799199 2 C dxy 86 0.789099 2 C fxzz + 98 -0.694656 3 H px 84 -0.643107 2 C fxyy + 69 0.611083 2 C dxx 52 -0.562484 2 C px + + Vector 111 Occ=0.000000D+00 E= 5.587448D+00 Symmetry=a' + MO Center= -2.6D-04, -6.0D-01, -6.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.674526 2 C py 55 -4.229216 2 C s + 12 3.841548 1 O py 14 3.307817 1 O s + 33 2.670888 1 O dyy 44 -2.111309 1 O fyzz + 37 -2.057705 1 O fxxy 59 -1.741331 2 C s + 10 1.192639 1 O s 78 -1.121387 2 C dyy + + Vector 112 Occ=0.000000D+00 E= 5.873783D+00 Symmetry=a' + MO Center= -2.3D-03, -4.6D-01, -3.1D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.709616 1 O fxyy 84 -1.919395 2 C fxyy + 76 1.131886 2 C dxy 92 1.055308 3 H s + 31 0.941865 1 O dxy 89 -0.828146 2 C fyzz + 11 0.632979 1 O px 74 -0.632116 2 C dzz + 93 0.604487 3 H s 52 -0.578318 2 C px + + Vector 113 Occ=0.000000D+00 E= 5.980185D+00 Symmetry=a" + MO Center= -4.6D-03, -4.2D-01, 1.7D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.715045 1 O fyyz 88 -2.633219 2 C fyyz + 85 -1.732248 2 C fxyz 79 1.116865 2 C dyz + 34 0.920560 1 O dyz 71 -0.856174 2 C dxz + 54 -0.704070 2 C pz 111 -0.693959 4 H s + 130 0.693959 5 H s 73 -0.657153 2 C dyz + + Vector 114 Occ=0.000000D+00 E= 6.527544D+00 Symmetry=a' + MO Center= 1.2D-02, -4.2D-01, -1.3D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.582483 1 O s 72 -2.947753 2 C dyy + 87 2.170128 2 C fyyy 30 -2.072000 1 O dxx + 35 -2.065956 1 O dzz 42 2.000560 1 O fyyy + 14 1.888326 1 O s 69 -1.785873 2 C dxx + 51 1.502552 2 C s 59 -1.475306 2 C s + + Vector 115 Occ=0.000000D+00 E= 6.959097D+00 Symmetry=a' + MO Center= -3.7D-01, 6.8D-01, -4.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.712674 2 C px 69 -4.467664 2 C dxx + 98 4.311346 3 H px 104 3.732925 3 H dxx + 56 -3.281979 2 C px 92 -3.092423 3 H s + 55 2.750189 2 C s 70 2.627320 2 C dxy + 82 -2.488248 2 C fxxy 93 -2.471086 3 H s + + Vector 116 Occ=0.000000D+00 E= 6.991483D+00 Symmetry=a" + MO Center= 1.6D-01, 7.6D-01, -1.1D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 6.345290 2 C pz 85 4.638415 2 C fxyz + 71 4.349293 2 C dxz 73 4.301196 2 C dyz + 58 -3.546456 2 C pz 119 2.571009 4 H pz + 138 2.571009 5 H pz 128 -2.200756 4 H dzz + 147 2.200756 5 H dzz 111 2.144711 4 H s + + Vector 117 Occ=0.000000D+00 E= 7.200846D+00 Symmetry=a' + MO Center= 1.3D-01, 6.6D-01, 1.3D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 8.694905 2 C s 74 -5.668767 2 C dzz + 86 -4.398628 2 C fxzz 57 4.155256 2 C py + 89 -3.797136 2 C fyzz 69 -3.724298 2 C dxx + 53 -3.647261 2 C py 119 -2.914291 4 H pz + 138 2.914291 5 H pz 111 -2.646375 4 H s + + Vector 118 Occ=0.000000D+00 E= 7.223015D+00 Symmetry=a' + MO Center= 1.7D-02, -5.7D-01, -2.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.336084 1 O s 33 -3.842442 1 O dyy + 27 -3.552011 1 O dyy 24 -3.468925 1 O dxx + 29 -3.472051 1 O dzz 30 -3.296731 1 O dxx + 35 -3.284466 1 O dzz 6 3.126223 1 O s + 55 2.270311 2 C s 57 -2.197224 2 C py + + Vector 119 Occ=0.000000D+00 E= 7.467258D+00 Symmetry=a" + MO Center= 6.3D-03, 5.9D-01, 9.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 2.030702 2 C dxz 67 1.525802 2 C dyz + 65 -1.195982 2 C dxz 85 1.032544 2 C fxyz + 73 -1.016833 2 C dyz 43 -0.546662 1 O fyyz + 34 -0.526488 1 O dyz 106 0.513611 3 H dxz + 13 -0.412249 1 O pz 54 0.407515 2 C pz + + Vector 120 Occ=0.000000D+00 E= 7.509325D+00 Symmetry=a' + MO Center= -3.6D-02, 5.5D-01, -2.3D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.729612 2 C dxy 70 -1.582017 2 C dxy + 74 0.869102 2 C dzz 39 -0.732443 1 O fxyy + 69 -0.690960 2 C dxx 31 -0.608838 1 O dxy + 10 0.503833 1 O s 11 -0.458336 1 O px + 68 -0.434370 2 C dzz 105 -0.428726 3 H dxy + + Vector 121 Occ=0.000000D+00 E= 8.156555D+00 Symmetry=a' + MO Center= -7.1D-02, 9.2D-01, -4.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.764251 2 C px 74 1.673504 2 C dzz + 89 1.517717 2 C fyzz 70 1.478159 2 C dxy + 84 -1.362333 2 C fxyy 55 -1.208362 2 C s + 81 -1.189526 2 C fxxx 98 1.135296 3 H px + 117 0.917376 4 H px 136 0.917376 5 H px + + Vector 122 Occ=0.000000D+00 E= 8.158880D+00 Symmetry=a" + MO Center= 4.3D-01, 9.9D-01, 4.1D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.760175 2 C pz 71 1.299682 2 C dxz + 73 1.217700 2 C dyz 85 1.216793 2 C fxyz + 90 -1.038226 2 C fzzz 119 0.962004 4 H pz + 138 0.962004 5 H pz 88 -0.879414 2 C fyyz + 83 -0.840981 2 C fxxz 116 -0.622003 4 H pz + + Vector 123 Occ=0.000000D+00 E= 8.160269D+00 Symmetry=a" + MO Center= -5.0D-01, 9.1D-01, -3.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.434518 2 C pz 71 1.305940 2 C dxz + 83 -1.245629 2 C fxxz 73 1.087327 2 C dyz + 85 1.071146 2 C fxyz 97 -1.010305 3 H pz + 100 0.880866 3 H pz 88 -0.760322 2 C fyyz + 90 -0.653192 2 C fzzz 117 0.531069 4 H px + + Vector 124 Occ=0.000000D+00 E= 8.265412D+00 Symmetry=a' + MO Center= -6.0D-02, 8.9D-01, -4.8D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.801562 2 C py 55 2.593208 2 C s + 89 -2.418534 2 C fyzz 82 -2.132417 2 C fxxy + 87 -1.975231 2 C fyyy 59 1.650481 2 C s + 69 -1.610639 2 C dxx 74 -1.602869 2 C dzz + 51 1.502907 2 C s 14 -1.157582 1 O s + + Vector 125 Occ=0.000000D+00 E= 8.405426D+00 Symmetry=a" + MO Center= 1.3D-02, 9.2D-01, 1.7D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 2.249087 2 C dxz 54 2.084161 2 C pz + 88 -1.150857 2 C fyyz 85 1.072177 2 C fxyz + 100 0.842616 3 H pz 118 0.805481 4 H py + 137 -0.805481 5 H py 83 -0.707272 2 C fxxz + 97 -0.672338 3 H pz 65 -0.665047 2 C dxz + + Vector 126 Occ=0.000000D+00 E= 8.418309D+00 Symmetry=a' + MO Center= -1.1D-01, 8.9D-01, -4.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.305662 2 C px 84 -1.340763 2 C fxyy + 69 -1.254865 2 C dxx 86 -1.159333 2 C fxzz + 99 -1.082414 3 H py 70 -0.944398 2 C dxy + 74 0.901763 2 C dzz 55 0.864270 2 C s + 96 0.775475 3 H py 117 0.643658 4 H px + + Vector 127 Occ=0.000000D+00 E= 8.788251D+00 Symmetry=a' + MO Center= 1.0D-01, 4.0D-01, -7.0D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.510883 2 C s 74 -4.463888 2 C dzz + 86 -3.456626 2 C fxzz 53 -2.472316 2 C py + 69 -1.925614 2 C dxx 27 -1.902456 1 O dyy + 72 1.849526 2 C dyy 6 1.695958 1 O s + 70 -1.587133 2 C dxy 118 -1.522391 4 H py + + Vector 128 Occ=0.000000D+00 E= 8.942600D+00 Symmetry=a" + MO Center= 9.4D-02, 6.5D-01, 4.5D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 8.760150 2 C pz 71 6.931075 2 C dxz + 85 6.392481 2 C fxyz 73 6.343252 2 C dyz + 119 2.900780 4 H pz 138 2.900780 5 H pz + 58 -2.585002 2 C pz 128 -2.179758 4 H dzz + 147 2.179758 5 H dzz 110 -2.158863 4 H s + + Vector 129 Occ=0.000000D+00 E= 9.129380D+00 Symmetry=a' + MO Center= -8.1D-02, 6.3D-01, -5.3D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 10.100392 2 C px 69 -4.159533 2 C dxx + 84 -3.961064 2 C fxyy 70 3.728723 2 C dxy + 89 3.423344 2 C fyzz 98 2.825067 3 H px + 74 2.804346 2 C dzz 86 -2.480250 2 C fxzz + 104 2.089960 3 H dxx 56 -2.054291 2 C px + + Vector 130 Occ=0.000000D+00 E= 9.174159D+00 Symmetry=a' + MO Center= -2.1D-03, 6.0D-01, 8.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 16.802000 2 C s 72 -6.753638 2 C dyy + 55 6.165917 2 C s 74 -4.932870 2 C dzz + 69 -4.349778 2 C dxx 47 -3.731729 2 C s + 63 -3.661744 2 C dxx 68 -3.524403 2 C dzz + 66 -3.272308 2 C dyy 78 -2.509607 2 C dyy + + Vector 131 Occ=0.000000D+00 E= 9.478584D+00 Symmetry=a' + MO Center= -3.3D-01, 7.5D-01, -2.7D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 7.036397 3 H px 81 6.424835 2 C fxxx + 70 6.235496 2 C dxy 69 -6.161633 2 C dxx + 86 5.307492 2 C fxzz 74 4.888325 2 C dzz + 104 4.411926 3 H dxx 89 4.042168 2 C fyzz + 82 -3.354280 2 C fxxy 84 3.328418 2 C fxyy + + Vector 132 Occ=0.000000D+00 E= 9.557585D+00 Symmetry=a" + MO Center= 2.3D-01, 7.8D-01, 2.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 7.725191 2 C dxz 73 7.622347 2 C dyz + 90 6.741366 2 C fzzz 85 6.432716 2 C fxyz + 83 5.610575 2 C fxxz 88 5.500328 2 C fyyz + 119 4.673859 4 H pz 138 4.673859 5 H pz + 128 -2.763418 4 H dzz 147 2.763418 5 H dzz + + Vector 133 Occ=0.000000D+00 E= 9.829081D+00 Symmetry=a' + MO Center= 1.9D-01, 7.5D-01, 3.9D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 8.376831 2 C px 53 -7.830309 2 C py + 82 5.785853 2 C fxxy 89 5.564954 2 C fyzz + 81 -5.055315 2 C fxxx 87 4.746149 2 C fyyy + 84 -3.579696 2 C fxyy 51 2.588200 2 C s + 49 2.282663 2 C py 119 2.126420 4 H pz + + Vector 134 Occ=0.000000D+00 E= 9.949240D+00 Symmetry=a' + MO Center= -3.4D-01, 6.9D-01, -4.8D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 10.015825 2 C px 86 -7.064634 2 C fxzz + 53 6.657210 2 C py 89 -6.242136 2 C fyzz + 84 -4.749229 2 C fxyy 82 -4.355517 2 C fxxy + 81 -3.961791 2 C fxxx 87 -3.834025 2 C fyyy + 92 2.831258 3 H s 98 2.476885 3 H px + + Vector 135 Occ=0.000000D+00 E= 9.966240D+00 Symmetry=a" + MO Center= 1.3D-01, 7.4D-01, -1.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 14.306757 2 C pz 83 -6.035838 2 C fxxz + 88 -6.052259 2 C fyyz 90 -5.950088 2 C fzzz + 50 -2.942068 2 C pz 111 -2.743024 4 H s + 130 2.743024 5 H s 77 1.351537 2 C dxz + 73 1.275093 2 C dyz 119 1.111141 4 H pz + + Vector 136 Occ=0.000000D+00 E= 1.012515D+01 Symmetry=a' + MO Center= 2.2D-02, 8.2D-01, -2.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 13.614481 2 C py 87 -5.825356 2 C fyyy + 82 -4.292307 2 C fxxy 55 -3.633514 2 C s + 74 3.473146 2 C dzz 89 -3.235399 2 C fyzz + 49 -2.647070 2 C py 69 2.638351 2 C dxx + 119 2.564434 4 H pz 138 -2.564434 5 H pz + + Vector 137 Occ=0.000000D+00 E= 1.419298D+01 Symmetry=a" + MO Center= 9.2D-03, -7.9D-01, 2.7D-17, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.984717 1 O dxz 26 -1.116837 1 O dxz + 77 -0.610747 2 C dxz 32 0.460477 1 O dxz + 111 0.181983 4 H s 130 -0.181983 5 H s + 103 -0.168745 3 H pz 120 0.113940 4 H px + 139 -0.113940 5 H px 85 -0.110563 2 C fxyz + + Vector 138 Occ=0.000000D+00 E= 1.419495D+01 Symmetry=a' + MO Center= 6.4D-03, -7.9D-01, -7.8D-17, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.032632 1 O dxx 23 -0.950251 1 O dzz + 29 0.607630 1 O dzz 24 -0.511315 1 O dxx + 69 0.343202 2 C dxx 80 0.334930 2 C dzz + 98 -0.326513 3 H px 30 0.269917 1 O dxx + 75 -0.247708 2 C dxx 104 -0.214140 3 H dxx + + Vector 139 Occ=0.000000D+00 E= 1.442240D+01 Symmetry=a' + MO Center= 7.9D-03, -7.6D-01, 1.3D-16, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.998466 1 O dxy 25 -1.271972 1 O dxy + 70 -1.018212 2 C dxy 52 -0.889501 2 C px + 74 -0.824097 2 C dzz 89 -0.703737 2 C fyzz + 98 -0.617162 3 H px 69 0.531542 2 C dxx + 39 -0.515741 1 O fxyy 31 0.505050 1 O dxy + + Vector 140 Occ=0.000000D+00 E= 1.450763D+01 Symmetry=a" + MO Center= 8.5D-03, -7.6D-01, 3.7D-16, r^2= 2.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.000679 1 O dyz 73 -1.411764 2 C dyz + 71 -1.343008 2 C dxz 28 -1.283443 1 O dyz + 54 -1.253944 2 C pz 85 -1.131562 2 C fxyz + 119 -0.697096 4 H pz 138 -0.697096 5 H pz + 34 0.518851 1 O dyz 43 -0.493595 1 O fyyz + + Vector 141 Occ=0.000000D+00 E= 1.512045D+01 Symmetry=a' + MO Center= 6.7D-03, -7.3D-01, -1.3D-16, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.493433 1 O s 8 1.660383 1 O py + 21 -1.367055 1 O dyy 55 -1.357650 2 C s + 72 -1.321352 2 C dyy 87 1.283569 2 C fyyy + 14 0.887144 1 O s 27 0.853467 1 O dyy + 57 0.813972 2 C py 29 -0.792657 1 O dzz + + Vector 142 Occ=0.000000D+00 E= 1.649208D+01 Symmetry=a' + MO Center= 1.2D-02, -8.0D-01, 5.9D-17, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 12.857443 1 O px 36 -6.905361 1 O fxxx + 39 -6.903068 1 O fxyy 41 -6.904076 1 O fxzz + 3 -3.482853 1 O px 11 -0.979655 1 O px + 76 -0.464809 2 C dxy 56 0.348588 2 C px + 52 -0.260881 2 C px 74 -0.215170 2 C dzz + + Vector 143 Occ=0.000000D+00 E= 1.656266D+01 Symmetry=a" + MO Center= 6.6D-03, -8.0D-01, -1.2D-15, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 12.863941 1 O pz 38 -6.910539 1 O fxxz + 43 -6.913815 1 O fyyz 45 -6.907144 1 O fzzz + 5 -3.484339 1 O pz 13 -0.974520 1 O pz + 79 -0.475260 2 C dyz 71 -0.358753 2 C dxz + 54 -0.324624 2 C pz 73 -0.250530 2 C dyz + + Vector 144 Occ=0.000000D+00 E= 1.676390D+01 Symmetry=a' + MO Center= 9.5D-03, -8.6D-01, 5.5D-16, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.649781 1 O py 42 -7.053209 1 O fyyy + 37 -6.834533 1 O fxxy 44 -6.841230 1 O fyzz + 4 -3.425904 1 O py 6 -2.688997 1 O s + 55 2.281601 2 C s 12 -1.451898 1 O py + 10 -1.428911 1 O s 14 -1.214425 1 O s + + Vector 145 Occ=0.000000D+00 E= 1.871198D+01 Symmetry=a' + MO Center= 8.9D-03, -7.2D-01, -2.0D-16, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.652763 1 O s 27 -7.077857 1 O dyy + 24 -6.635309 1 O dxx 29 -6.634821 1 O dzz + 10 5.339050 1 O s 2 -3.796907 1 O s + 18 -3.524878 1 O dxx 23 -3.533744 1 O dzz + 21 -3.308789 1 O dyy 33 -2.766107 1 O dyy + + Vector 146 Occ=0.000000D+00 E= 2.907433D+01 Symmetry=a' + MO Center= 1.3D-02, 5.7D-01, -1.4D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.203887 2 C s 46 -2.012402 2 C s + 47 1.581190 2 C s 66 -1.137593 2 C dyy + 68 -1.115169 2 C dzz 55 1.103995 2 C s + 63 -1.107034 2 C dxx 69 -1.103774 2 C dxx + 74 -0.998376 2 C dzz 72 -0.985756 2 C dyy + + Vector 147 Occ=0.000000D+00 E= 6.094866D+01 Symmetry=a' + MO Center= 8.4D-03, -7.9D-01, -6.0D-18, r^2= 4.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.248231 1 O s 1 -2.207005 1 O s + 2 1.610100 1 O s 27 -1.565420 1 O dyy + 24 -1.556399 1 O dxx 29 -1.556200 1 O dzz + 18 -1.199123 1 O dxx 21 -1.196493 1 O dyy + 23 -1.199644 1 O dzz 10 0.187670 1 O s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.965881D+01 Symmetry=a' - MO Center= -8.4D-03, 7.9D-01, 1.8D-18, r^2= 1.5D-02 + + Vector 1 Occ=1.000000D+00 E=-1.965891D+01 Symmetry=a' + MO Center= 8.4D-03, -7.9D-01, -1.7D-19, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.553038 1 O s 2 0.468277 1 O s - - Vector 2 Occ=1.000000D+00 E=-1.059859D+01 Symmetry=a' - MO Center= -1.3D-02, -5.7D-01, -8.9D-18, r^2= 2.8D-02 + + Vector 2 Occ=1.000000D+00 E=-1.059862D+01 Symmetry=a' + MO Center= 1.3D-02, 5.7D-01, -3.5D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.564662 2 C s 47 0.462114 2 C s - - Vector 3 Occ=1.000000D+00 E=-1.096898D+00 Symmetry=a' - MO Center= -3.9D-03, 4.4D-01, 3.9D-19, r^2= 6.0D-01 + + Vector 3 Occ=1.000000D+00 E=-1.096947D+00 Symmetry=a' + MO Center= 3.9D-03, -4.4D-01, -9.9D-16, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.517665 1 O s 10 0.509712 1 O s - 51 0.218706 2 C s 2 -0.188194 1 O s - - Vector 4 Occ=1.000000D+00 E=-7.505509D-01 Symmetry=a' - MO Center= 1.1D-02, -5.1D-01, 9.4D-15, r^2= 1.4D+00 + 6 0.517691 1 O s 10 0.509715 1 O s + 51 0.218682 2 C s 2 -0.188201 1 O s + 1 -0.105825 1 O s 55 0.103326 2 C s + 47 -0.089104 2 C s 8 0.083542 1 O py + 53 -0.080591 2 C py 49 -0.060847 2 C py + + Vector 4 Occ=1.000000D+00 E=-7.505613D-01 Symmetry=a' + MO Center= -1.1D-02, 5.1D-01, -7.0D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.377300 2 C s 55 0.348008 2 C s - 10 -0.331862 1 O s 6 -0.265785 1 O s - 47 -0.153126 2 C s - - Vector 5 Occ=1.000000D+00 E=-5.345344D-01 Symmetry=a" - MO Center= -1.4D-01, -3.7D-01, -1.7D-14, r^2= 1.4D+00 + 51 0.377317 2 C s 55 0.348055 2 C s + 10 -0.331856 1 O s 6 -0.265783 1 O s + 47 -0.153134 2 C s 2 0.096512 1 O s + 110 0.094710 4 H s 129 0.094710 5 H s + 57 0.092495 2 C py 46 -0.089935 2 C s + + Vector 5 Occ=1.000000D+00 E=-5.345533D-01 Symmetry=a" + MO Center= 1.4D-01, 3.7D-01, -1.9D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.256251 2 C pz 9 0.196542 1 O pz - 50 0.186326 2 C pz 13 0.184557 1 O pz - 111 0.165141 4 H s 130 -0.165141 5 H s - 58 0.154307 2 C pz - - Vector 6 Occ=1.000000D+00 E=-5.050839D-01 Symmetry=a' - MO Center= 9.5D-02, -4.9D-01, 9.9D-15, r^2= 1.4D+00 + 54 0.256266 2 C pz 9 0.196571 1 O pz + 50 0.186325 2 C pz 13 0.184582 1 O pz + 111 0.165130 4 H s 130 -0.165130 5 H s + 58 0.154313 2 C pz 5 0.138291 1 O pz + 110 0.123624 4 H s 129 -0.123624 5 H s + + Vector 6 Occ=1.000000D+00 E=-5.050932D-01 Symmetry=a' + MO Center= -9.5D-02, 4.9D-01, 1.5D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.269014 2 C px 92 0.196343 3 H s - 48 0.190460 2 C px 56 0.180327 2 C px - - Vector 7 Occ=1.000000D+00 E=-4.946667D-01 Symmetry=a' - MO Center= 1.0D-01, 3.5D-01, -2.4D-15, r^2= 1.4D+00 + 52 0.269062 2 C px 92 -0.196296 3 H s + 48 0.190471 2 C px 56 0.180349 2 C px + 91 -0.137302 3 H s 111 0.112229 4 H s + 130 0.112229 5 H s 12 -0.103661 1 O py + 8 -0.099937 1 O py 55 0.093867 2 C s + + Vector 7 Occ=1.000000D+00 E=-4.946991D-01 Symmetry=a' + MO Center= -1.0D-01, -3.5D-01, 8.4D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.318449 1 O py 12 0.306894 1 O py - 10 0.227378 1 O s 4 0.226083 1 O py - 53 -0.222524 2 C py 49 -0.153862 2 C py - - Vector 8 Occ=1.000000D+00 E=-3.489332D-01 Symmetry=a" - MO Center= -8.8D-02, 3.0D-01, -1.3D-15, r^2= 1.5D+00 + 8 0.318444 1 O py 12 0.306890 1 O py + 10 -0.227352 1 O s 4 0.226079 1 O py + 53 -0.222549 2 C py 49 -0.153868 2 C py + 6 -0.139484 1 O s 92 -0.117555 3 H s + 55 -0.116600 2 C s 52 0.094577 2 C px + + Vector 8 Occ=1.000000D+00 E=-3.489609D-01 Symmetry=a" + MO Center= 8.8D-02, -3.0D-01, -1.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.397031 1 O pz 9 0.388434 1 O pz - 5 0.267975 1 O pz - - Vector 9 Occ=0.000000D+00 E=-8.273366D-02 Symmetry=a' - MO Center= 5.4D-02, 4.9D-01, 1.0D-15, r^2= 1.6D+00 + 13 0.397013 1 O pz 9 0.388433 1 O pz + 5 0.267972 1 O pz 111 -0.137455 4 H s + 130 0.137455 5 H s 54 -0.134114 2 C pz + 58 -0.127976 2 C pz 112 -0.111113 4 H s + 131 0.111113 5 H s 110 -0.095275 4 H s + + Vector 9 Occ=0.000000D+00 E=-8.277807D-02 Symmetry=a' + MO Center= -5.4D-02, -4.9D-01, -2.9D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.401871 1 O px 7 0.351865 1 O px - 93 -0.320983 3 H s 15 0.251994 1 O px - 3 0.250311 1 O px 112 0.191850 4 H s - 131 0.191850 5 H s 92 -0.153496 3 H s - 94 -0.152391 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.370417D-04 Symmetry=a' - MO Center= 1.1D-01, -1.6D+00, 3.8D-13, r^2= 1.2D+01 + 11 0.401848 1 O px 7 0.351873 1 O px + 93 0.321432 3 H s 15 0.251972 1 O px + 3 0.250307 1 O px 112 -0.192278 4 H s + 131 -0.192278 5 H s 92 0.153657 3 H s + 94 0.153168 3 H s 113 -0.093220 4 H s + + Vector 10 Occ=0.000000D+00 E=-2.804353D-04 Symmetry=a' + MO Center= -1.1D-01, 1.6D+00, -1.6D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.296467 2 C s 94 -1.594633 3 H s - 113 -1.566946 4 H s 132 -1.566946 5 H s - 55 0.574427 2 C s 14 -0.345373 1 O s - 61 -0.302106 2 C py 93 -0.299743 3 H s - 112 -0.211100 4 H s 131 -0.211100 5 H s - - Vector 11 Occ=0.000000D+00 E= 3.219744D-02 Symmetry=a" - MO Center= -7.9D-01, -1.3D+00, -2.7D-12, r^2= 1.4D+01 + 59 4.297465 2 C s 94 -1.591053 3 H s + 113 -1.572554 4 H s 132 -1.572554 5 H s + 55 0.561680 2 C s 14 -0.341588 1 O s + 61 0.302736 2 C py 93 -0.292980 3 H s + 112 -0.202237 4 H s 131 -0.202237 5 H s + + Vector 11 Occ=0.000000D+00 E= 3.162386D-02 Symmetry=a" + MO Center= 7.9D-01, 1.3D+00, 2.8D-11, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 3.199963 4 H s 132 -3.199963 5 H s - 112 -0.991679 4 H s 131 0.991679 5 H s - 62 -0.743731 2 C pz 58 0.575157 2 C pz - 77 -0.183394 2 C dxz 79 -0.179734 2 C dyz - 111 -0.176302 4 H s 130 0.176302 5 H s - - Vector 12 Occ=0.000000D+00 E= 3.279449D-02 Symmetry=a' - MO Center= 9.4D-01, -1.1D+00, 2.4D-12, r^2= 1.3D+01 + 113 3.205925 4 H s 132 -3.205925 5 H s + 112 -1.003148 4 H s 131 1.003148 5 H s + 62 -0.744001 2 C pz 58 0.584071 2 C pz + 77 0.185550 2 C dxz 79 0.181250 2 C dyz + 111 -0.177886 4 H s 130 0.177886 5 H s + + Vector 12 Occ=0.000000D+00 E= 3.227196D-02 Symmetry=a' + MO Center= -9.4D-01, 1.1D+00, -2.8D-11, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.452729 3 H s 113 -1.776391 4 H s - 132 -1.776391 5 H s 93 -1.100059 3 H s - 112 0.671474 4 H s 131 0.671474 5 H s - 60 -0.566326 2 C px 56 0.550144 2 C px - 14 -0.358289 1 O s 59 0.235175 2 C s - - Vector 13 Occ=0.000000D+00 E= 3.956044D-02 Symmetry=a' - MO Center= -1.6D-01, -3.8D-01, -1.6D-13, r^2= 1.1D+01 + 94 3.458195 3 H s 113 -1.778966 4 H s + 132 -1.778966 5 H s 93 -1.113800 3 H s + 112 0.677114 4 H s 131 0.677114 5 H s + 60 0.565173 2 C px 56 -0.558370 2 C px + 14 -0.359435 1 O s 59 0.237380 2 C s + + Vector 13 Occ=0.000000D+00 E= 3.916998D-02 Symmetry=a' + MO Center= 1.6D-01, 3.8D-01, -6.0D-17, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.778275 1 O s 61 -1.789520 2 C py - 59 -1.254882 2 C s 57 -0.915006 2 C py - 16 -0.588505 1 O py 93 -0.583712 3 H s - 10 0.506828 1 O s 94 0.471704 3 H s - 78 -0.330438 2 C dyy 12 -0.278783 1 O py - - Vector 14 Occ=0.000000D+00 E= 9.119098D-02 Symmetry=a' - MO Center= -6.4D-01, -7.2D-01, 1.4D-12, r^2= 1.1D+01 + 14 2.795782 1 O s 61 1.793349 2 C py + 59 -1.265820 2 C s 57 0.921573 2 C py + 16 0.592494 1 O py 93 -0.583195 3 H s + 10 0.509358 1 O s 94 0.469925 3 H s + 78 -0.333818 2 C dyy 12 0.280863 1 O py + + Vector 14 Occ=0.000000D+00 E= 9.079785D-02 Symmetry=a' + MO Center= 6.4D-01, 7.2D-01, -5.4D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 5.110478 3 H s 60 -4.347720 2 C px - 113 -2.802627 4 H s 132 -2.802627 5 H s - 93 2.681582 3 H s 112 -1.376874 4 H s - 131 -1.376874 5 H s 56 -1.332650 2 C px - 15 0.637879 1 O px 61 -0.619540 2 C py - - Vector 15 Occ=0.000000D+00 E= 9.327075D-02 Symmetry=a" - MO Center= 6.0D-01, -6.8D-01, -1.4D-12, r^2= 1.1D+01 + 94 5.112434 3 H s 60 4.351027 2 C px + 113 -2.807162 4 H s 132 -2.807162 5 H s + 93 2.685282 3 H s 112 -1.380058 4 H s + 131 -1.380058 5 H s 56 1.336091 2 C px + 15 -0.638655 1 O px 61 0.620723 2 C py + + Vector 15 Occ=0.000000D+00 E= 9.284063D-02 Symmetry=a" + MO Center= -6.0D-01, 6.8D-01, 3.8D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 -5.128724 4 H s 132 5.128724 5 H s - 62 5.052772 2 C pz 112 -2.682849 4 H s - 131 2.682849 5 H s 58 1.533356 2 C pz - 17 -0.729642 1 O pz 77 -0.459313 2 C dxz - 111 -0.398537 4 H s 130 0.398537 5 H s - - Vector 16 Occ=0.000000D+00 E= 1.231625D-01 Symmetry=a' - MO Center= 3.0D-01, -1.7D+00, 1.1D-13, r^2= 1.4D+01 + 113 -5.133233 4 H s 132 5.133233 5 H s + 62 5.058063 2 C pz 112 -2.686737 4 H s + 131 2.686737 5 H s 58 1.537074 2 C pz + 17 -0.731842 1 O pz 77 0.461099 2 C dxz + 111 -0.399878 4 H s 130 0.399878 5 H s + + Vector 16 Occ=0.000000D+00 E= 1.228730D-01 Symmetry=a' + MO Center= -3.0D-01, 1.7D+00, -3.6D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 17.877669 2 C s 94 -4.712781 3 H s - 113 -3.684177 4 H s 132 -3.684177 5 H s - 55 3.416490 2 C s 14 -2.997377 1 O s - 93 -2.618668 3 H s 112 -2.435725 4 H s - 131 -2.435725 5 H s 61 -1.431358 2 C py - - Vector 17 Occ=0.000000D+00 E= 1.630512D-01 Symmetry=a' - MO Center= 1.1D-01, 5.9D-01, -9.1D-15, r^2= 8.1D+00 + 59 17.879218 2 C s 94 -4.714860 3 H s + 113 -3.681477 4 H s 132 -3.681477 5 H s + 55 3.422253 2 C s 14 -2.997723 1 O s + 93 -2.625809 3 H s 112 -2.435756 4 H s + 131 -2.435756 5 H s 61 1.431299 2 C py + + Vector 17 Occ=0.000000D+00 E= 1.628381D-01 Symmetry=a' + MO Center= -1.1D-01, -5.9D-01, 1.0D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 7.581796 2 C s 55 5.993494 2 C s - 14 -3.719401 1 O s 93 -3.452986 3 H s - 112 -3.122743 4 H s 131 -3.122743 5 H s - 16 2.212768 1 O py 78 1.300407 2 C dyy - 113 -1.171288 4 H s 132 -1.171288 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.900970D-01 Symmetry=a' - MO Center= 6.1D-01, -8.5D-01, 5.3D-14, r^2= 8.8D+00 + 59 7.614746 2 C s 55 6.013201 2 C s + 14 -3.728071 1 O s 93 -3.467290 3 H s + 112 -3.134902 4 H s 131 -3.134902 5 H s + 16 -2.212545 1 O py 78 1.301252 2 C dyy + 113 -1.176714 4 H s 132 -1.176714 5 H s + + Vector 18 Occ=0.000000D+00 E= 1.898663D-01 Symmetry=a' + MO Center= -6.1D-01, 8.5D-01, 3.6D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 3.876568 3 H s 93 -3.437762 3 H s - 56 2.734872 2 C px 112 2.693368 4 H s - 131 2.693368 5 H s 113 -1.808247 4 H s - 132 -1.808247 5 H s 60 -1.019413 2 C px - 55 -0.791106 2 C s 92 -0.705839 3 H s - - Vector 19 Occ=0.000000D+00 E= 1.982984D-01 Symmetry=a" - MO Center= -7.1D-01, -1.2D+00, 4.8D-15, r^2= 8.4D+00 + 94 3.871882 3 H s 93 -3.439346 3 H s + 56 -2.738180 2 C px 112 2.699997 4 H s + 131 2.699997 5 H s 113 -1.802173 4 H s + 132 -1.802173 5 H s 60 1.016690 2 C px + 55 -0.795617 2 C s 92 -0.706154 3 H s + + Vector 19 Occ=0.000000D+00 E= 1.980341D-01 Symmetry=a" + MO Center= 7.1D-01, 1.2D+00, -4.8D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 4.241936 4 H s 131 -4.241936 5 H s - 113 -3.296286 4 H s 132 3.296286 5 H s - 58 -3.254852 2 C pz 62 1.009582 2 C pz - 111 0.754443 4 H s 130 -0.754443 5 H s - 77 0.590274 2 C dxz 79 0.574067 2 C dyz - - Vector 20 Occ=0.000000D+00 E= 2.250548D-01 Symmetry=a' - MO Center= -1.7D-01, 3.8D-01, 1.3D-14, r^2= 7.4D+00 + 112 4.247182 4 H s 131 -4.247182 5 H s + 113 -3.287103 4 H s 132 3.287103 5 H s + 58 -3.259430 2 C pz 62 1.003877 2 C pz + 111 0.755441 4 H s 130 -0.755441 5 H s + 77 -0.592044 2 C dxz 79 -0.575327 2 C dyz + + Vector 20 Occ=0.000000D+00 E= 2.248795D-01 Symmetry=a' + MO Center= 1.9D-01, -3.4D-01, -3.9D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.433402 4 H s 131 2.433402 5 H s - 94 2.177587 3 H s 15 1.828620 1 O px - 14 -1.706464 1 O s 60 -1.482278 2 C px - 55 -1.466540 2 C s 59 -1.369921 2 C s - 57 1.224487 2 C py 76 -1.159740 2 C dxy - - Vector 21 Occ=0.000000D+00 E= 2.260264D-01 Symmetry=a' - MO Center= 2.1D-01, -6.3D-01, 1.5D-13, r^2= 7.7D+00 + 112 2.498208 4 H s 131 2.498208 5 H s + 94 2.119332 3 H s 14 -1.967846 1 O s + 15 -1.799640 1 O px 55 -1.579659 2 C s + 60 1.462719 2 C px 59 -1.446805 2 C s + 57 -1.348575 2 C py 76 -1.126789 2 C dxy + + Vector 21 Occ=0.000000D+00 E= 2.257540D-01 Symmetry=a' + MO Center= -2.4D-01, 5.8D-01, 3.6D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.800640 1 O s 93 -4.426045 3 H s - 57 -2.170719 2 C py 61 -1.980521 2 C py - 55 1.952846 2 C s 56 1.339898 2 C px - 112 -1.128918 4 H s 131 -1.128918 5 H s - 59 1.081877 2 C s 16 -1.001612 1 O py - - Vector 22 Occ=0.000000D+00 E= 2.337494D-01 Symmetry=a" - MO Center= 1.7D-02, 5.6D-01, -1.5D-13, r^2= 6.7D+00 + 14 4.704694 1 O s 93 -4.466912 3 H s + 57 2.106664 2 C py 61 1.940414 2 C py + 55 1.871602 2 C s 56 -1.386257 2 C px + 94 1.109153 3 H s 113 -1.032072 4 H s + 132 -1.032072 5 H s 59 1.008568 2 C s + + Vector 22 Occ=0.000000D+00 E= 2.336815D-01 Symmetry=a" + MO Center= -1.7D-02, -5.6D-01, -1.4D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.980527 1 O pz 113 1.691818 4 H s - 132 -1.691818 5 H s 62 -1.676454 2 C pz - 79 -1.339114 2 C dyz 112 -1.265142 4 H s - 131 1.265142 5 H s 58 0.671988 2 C pz - 120 -0.350388 4 H px 139 0.350388 5 H px - - Vector 23 Occ=0.000000D+00 E= 2.423540D-01 Symmetry=a' - MO Center= 4.6D-02, 3.6D-01, -2.0D-13, r^2= 8.6D+00 + 17 1.981182 1 O pz 113 1.690828 4 H s + 132 -1.690828 5 H s 62 -1.676481 2 C pz + 79 1.339403 2 C dyz 112 -1.263577 4 H s + 131 1.263577 5 H s 58 0.670609 2 C pz + 120 0.350217 4 H px 139 -0.350217 5 H px + + Vector 23 Occ=0.000000D+00 E= 2.420390D-01 Symmetry=a' + MO Center= -4.5D-02, -3.7D-01, 2.3D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 11.997203 2 C s 93 -5.726600 3 H s - 112 -5.113193 4 H s 131 -5.113193 5 H s - 55 4.922738 2 C s 57 -3.230318 2 C py - 94 -1.973762 3 H s 16 -1.948603 1 O py - 113 -1.674554 4 H s 132 -1.674554 5 H s - - Vector 24 Occ=0.000000D+00 E= 3.256129D-01 Symmetry=a' - MO Center= -4.3D-01, -6.4D-01, 1.9D-13, r^2= 6.2D+00 + 59 12.010973 2 C s 93 -5.728670 3 H s + 112 -5.113539 4 H s 131 -5.113539 5 H s + 55 4.932086 2 C s 57 3.228693 2 C py + 94 -1.974668 3 H s 16 1.947069 1 O py + 113 -1.677944 4 H s 132 -1.677944 5 H s + + Vector 24 Occ=0.000000D+00 E= 3.253775D-01 Symmetry=a' + MO Center= 4.3D-01, 6.4D-01, -2.0D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 5.434292 3 H s 56 -3.646085 2 C px - 112 -3.304606 4 H s 131 -3.304606 5 H s - 60 -2.635671 2 C px 94 1.254093 3 H s - 75 -1.247500 2 C dxx 80 1.166484 2 C dzz - 101 -1.097131 3 H px 15 1.052738 1 O px - - Vector 25 Occ=0.000000D+00 E= 3.341628D-01 Symmetry=a" - MO Center= 5.4D-01, -5.0D-01, -6.7D-13, r^2= 6.2D+00 + 93 5.430636 3 H s 56 3.644706 2 C px + 112 -3.301246 4 H s 131 -3.301246 5 H s + 60 2.632434 2 C px 75 -1.247779 2 C dxx + 94 1.254014 3 H s 80 1.165557 2 C dzz + 101 1.096742 3 H px 15 -1.051848 1 O px + + Vector 25 Occ=0.000000D+00 E= 3.338955D-01 Symmetry=a" + MO Center= -5.4D-01, 5.0D-01, 2.1D-13, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 4.926428 4 H s 131 -4.926428 5 H s - 58 -3.733092 2 C pz 62 -3.476475 2 C pz - 113 2.014051 4 H s 132 -2.014051 5 H s - 77 1.773165 2 C dxz 17 1.398971 1 O pz - 79 0.851644 2 C dyz 111 0.832910 4 H s - - Vector 26 Occ=0.000000D+00 E= 3.614717D-01 Symmetry=a' - MO Center= -6.0D-02, 1.4D-01, 3.7D-13, r^2= 6.4D+00 + 112 4.922089 4 H s 131 -4.922089 5 H s + 58 -3.731656 2 C pz 62 -3.471600 2 C pz + 113 2.011911 4 H s 132 -2.011911 5 H s + 77 -1.772414 2 C dxz 17 1.397372 1 O pz + 79 -0.852006 2 C dyz 111 0.833019 4 H s + + Vector 26 Occ=0.000000D+00 E= 3.612688D-01 Symmetry=a' + MO Center= 6.0D-02, -1.4D-01, -1.3D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 12.655943 2 C s 14 -8.960957 1 O s - 55 5.207047 2 C s 93 -2.513116 3 H s - 16 2.172047 1 O py 113 -2.068019 4 H s - 132 -2.068019 5 H s 112 -2.040898 4 H s - 131 -2.040898 5 H s 94 -1.981066 3 H s - - Vector 27 Occ=0.000000D+00 E= 3.954405D-01 Symmetry=a" - MO Center= -3.5D-01, -6.2D-01, -6.0D-14, r^2= 4.5D+00 + 59 12.649345 2 C s 14 -8.959953 1 O s + 55 5.216441 2 C s 93 -2.509407 3 H s + 16 -2.173211 1 O py 113 -2.066785 4 H s + 132 -2.066785 5 H s 112 -2.044108 4 H s + 131 -2.044108 5 H s 94 -1.980771 3 H s + + Vector 27 Occ=0.000000D+00 E= 3.954062D-01 Symmetry=a" + MO Center= 3.5D-01, 6.2D-01, 4.5D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 2.777907 4 H s 131 -2.777907 5 H s - 58 -1.927044 2 C pz 79 1.469508 2 C dyz - 113 -1.350954 4 H s 132 1.350954 5 H s - 121 0.848348 4 H py 140 -0.848348 5 H py - 17 -0.823106 1 O pz 77 0.821483 2 C dxz - - Vector 28 Occ=0.000000D+00 E= 4.100874D-01 Symmetry=a' - MO Center= 4.6D-01, -6.2D-01, 3.9D-14, r^2= 4.3D+00 + 112 2.777660 4 H s 131 -2.777660 5 H s + 58 -1.927327 2 C pz 79 -1.469487 2 C dyz + 113 -1.350510 4 H s 132 1.350510 5 H s + 121 -0.848375 4 H py 140 0.848375 5 H py + 17 -0.822969 1 O pz 77 -0.821504 2 C dxz + + Vector 28 Occ=0.000000D+00 E= 4.100360D-01 Symmetry=a' + MO Center= -4.6D-01, 6.2D-01, 4.1D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 4.396474 2 C s 55 2.285424 2 C s - 112 -2.229059 4 H s 131 -2.229059 5 H s - 94 -2.136879 3 H s 14 -2.030239 1 O s - 93 1.418714 3 H s 56 -1.241715 2 C px - 76 1.013128 2 C dxy 102 0.967296 3 H py - - Vector 29 Occ=0.000000D+00 E= 4.801584D-01 Symmetry=a' - MO Center= 1.4D-02, -9.4D-01, -3.4D-13, r^2= 6.7D+00 + 59 4.385940 2 C s 55 2.286422 2 C s + 112 -2.229342 4 H s 131 -2.229342 5 H s + 94 -2.134517 3 H s 14 -2.023116 1 O s + 93 1.419102 3 H s 56 1.242139 2 C px + 76 1.012914 2 C dxy 102 -0.967601 3 H py + + Vector 29 Occ=0.000000D+00 E= 4.799981D-01 Symmetry=a' + MO Center= -1.4D-02, 9.4D-01, -1.8D-14, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 8.900463 2 C s 112 -6.815771 4 H s - 131 -6.815771 5 H s 93 -6.608244 3 H s - 59 5.873946 2 C s 80 3.517001 2 C dzz - 75 3.348319 2 C dxx 57 -3.158156 2 C py - 14 -3.076878 1 O s 78 1.861308 2 C dyy - - Vector 30 Occ=0.000000D+00 E= 5.250481D-01 Symmetry=a' - MO Center= 4.1D-02, -9.8D-01, -1.5D-13, r^2= 5.4D+00 + 55 8.910320 2 C s 112 -6.815684 4 H s + 131 -6.815684 5 H s 93 -6.610198 3 H s + 59 5.872573 2 C s 80 3.513581 2 C dzz + 75 3.345300 2 C dxx 57 3.160091 2 C py + 14 -3.070574 1 O s 78 1.860417 2 C dyy + + Vector 30 Occ=0.000000D+00 E= 5.249320D-01 Symmetry=a' + MO Center= -4.1D-02, 9.8D-01, -1.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 11.120211 2 C s 59 10.245710 2 C s - 93 -5.312948 3 H s 112 -3.312055 4 H s - 131 -3.312055 5 H s 57 -2.356622 2 C py - 101 2.191982 3 H px 75 -2.051362 2 C dxx - 113 -2.019124 4 H s 132 -2.019124 5 H s - + 55 11.111614 2 C s 59 10.227837 2 C s + 93 -5.304908 3 H s 112 -3.301629 4 H s + 131 -3.301629 5 H s 57 2.355230 2 C py + 101 -2.191265 3 H px 75 -2.054145 2 C dxx + 113 -2.017474 4 H s 132 -2.017474 5 H s + + Vector 31 Occ=0.000000D+00 E= 5.276817D-01 Symmetry=a" + MO Center= -3.7D-02, 9.6D-01, 6.4D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 1.176222 3 H pz 120 0.922193 4 H px + 139 -0.922193 5 H px 122 -0.584854 4 H pz + 141 -0.584854 5 H pz 58 -0.134554 2 C pz + 79 -0.124867 2 C dyz 121 0.120860 4 H py + 140 -0.120860 5 H py 112 0.091542 4 H s + + Vector 32 Occ=0.000000D+00 E= 5.456376D-01 Symmetry=a' + MO Center= 2.0D-01, 5.0D-01, -1.0D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 3.289914 2 C s 59 2.951506 2 C s + 56 2.093129 2 C px 112 -2.014473 4 H s + 131 -2.014473 5 H s 80 -1.777345 2 C dzz + 76 -1.738062 2 C dxy 122 1.342181 4 H pz + 141 -1.342181 5 H pz 94 -1.241082 3 H s + + Vector 33 Occ=0.000000D+00 E= 5.542103D-01 Symmetry=a" + MO Center= 4.9D-02, 6.3D-01, 1.3D-13, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -3.973616 4 H s 131 3.973616 5 H s + 58 3.951366 2 C pz 77 -2.205844 2 C dxz + 113 1.563708 4 H s 132 -1.563708 5 H s + 122 1.376212 4 H pz 141 1.376212 5 H pz + 120 1.272180 4 H px 139 -1.272180 5 H px + + Vector 34 Occ=0.000000D+00 E= 5.612126D-01 Symmetry=a' + MO Center= -2.5D-01, 9.9D-01, 5.0D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 5.768807 3 H s 56 3.429309 2 C px + 94 -2.792275 3 H s 55 -2.571754 2 C s + 101 2.115415 3 H px 112 -2.100160 4 H s + 131 -2.100160 5 H s 113 1.475247 4 H s + 132 1.475247 5 H s 60 -1.193540 2 C px + + Vector 35 Occ=0.000000D+00 E= 5.663799D-01 Symmetry=a" + MO Center= -2.2D-02, 8.5D-01, -7.9D-14, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 3.333368 2 C dxz 112 -3.016318 4 H s + 131 3.016318 5 H s 113 1.861458 4 H s + 132 -1.861458 5 H s 58 1.681098 2 C pz + 103 1.664681 3 H pz 79 1.554867 2 C dyz + 111 -1.135802 4 H s 130 1.135802 5 H s + + Vector 36 Occ=0.000000D+00 E= 5.809245D-01 Symmetry=a' + MO Center= 3.5D-02, 9.1D-01, -2.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.973048 2 C s 78 3.259502 2 C dyy + 10 -2.970372 1 O s 14 -2.611409 1 O s + 57 -2.052385 2 C py 112 -1.965472 4 H s + 131 -1.965472 5 H s 12 -1.501446 1 O py + 75 -1.164508 2 C dxx 59 1.041729 2 C s + + Vector 37 Occ=0.000000D+00 E= 6.275443D-01 Symmetry=a' + MO Center= -1.7D-02, 2.5D-01, 5.6D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.660291 1 O s 78 -3.675043 2 C dyy + 16 2.908974 1 O py 57 2.601096 2 C py + 93 -1.754565 3 H s 112 -1.713809 4 H s + 131 -1.713809 5 H s 121 1.561966 4 H py + 140 1.561966 5 H py 102 1.522808 3 H py + + Vector 38 Occ=0.000000D+00 E= 7.161831D-01 Symmetry=a" + MO Center= 5.0D-01, 4.6D-01, 2.8D-14, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 5.188747 2 C dyz 77 -4.608918 2 C dxz + 58 -3.894157 2 C pz 121 -2.296524 4 H py + 140 2.296524 5 H py 112 2.186597 4 H s + 131 -2.186597 5 H s 13 1.366019 1 O pz + 103 -1.022616 3 H pz 111 1.009045 4 H s + + Vector 39 Occ=0.000000D+00 E= 7.338093D-01 Symmetry=a' + MO Center= -4.5D-01, 4.1D-01, -4.7D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 5.724184 2 C dxy 80 -3.264871 2 C dzz + 56 -2.973131 2 C px 75 2.380873 2 C dxx + 102 2.284457 3 H py 92 -1.610032 3 H s + 121 -1.487873 4 H py 140 -1.487873 5 H py + 11 1.424122 1 O px 93 -1.394711 3 H s + + Vector 40 Occ=0.000000D+00 E= 7.562093D-01 Symmetry=a' + MO Center= -1.0D-01, 4.1D-01, -5.8D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 11.301626 2 C py 55 -10.150338 2 C s + 14 7.158141 1 O s 10 5.145359 1 O s + 59 -4.251712 2 C s 12 3.290937 1 O py + 102 -2.185774 3 H py 16 2.050640 1 O py + 33 1.724614 1 O dyy 78 -1.628725 2 C dyy + + Vector 41 Occ=0.000000D+00 E= 8.105559D-01 Symmetry=a' + MO Center= 1.5D-01, 1.1D+00, -2.7D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 6.559208 2 C px 76 6.199432 2 C dxy + 92 2.680340 3 H s 120 -2.371749 4 H px + 139 -2.371749 5 H px 93 1.925208 3 H s + 55 1.699091 2 C s 122 1.598149 4 H pz + 141 -1.598149 5 H pz 80 -1.549377 2 C dzz + + Vector 42 Occ=0.000000D+00 E= 8.196919D-01 Symmetry=a" + MO Center= -2.1D-01, 1.0D+00, 3.5D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 6.991069 2 C pz 79 6.356427 2 C dyz + 103 -3.105291 3 H pz 111 -2.792650 4 H s + 130 2.792650 5 H s 77 -2.528921 2 C dxz + 112 -2.164991 4 H s 131 2.164991 5 H s + 120 1.434669 4 H px 139 -1.434669 5 H px + + Vector 43 Occ=0.000000D+00 E= 8.620958D-01 Symmetry=a' + MO Center= -4.7D-01, 8.1D-01, 1.3D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 7.736886 3 H s 56 6.108529 2 C px + 112 -4.309375 4 H s 131 -4.309375 5 H s + 92 3.528791 3 H s 101 3.076528 3 H px + 111 -2.194020 4 H s 130 -2.194020 5 H s + 75 -1.878565 2 C dxx 80 1.613271 2 C dzz + + Vector 44 Occ=0.000000D+00 E= 8.690919D-01 Symmetry=a" + MO Center= 4.1D-01, 8.4D-01, -1.3D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 6.443871 4 H s 131 -6.443871 5 H s + 58 -5.530864 2 C pz 111 2.970505 4 H s + 130 -2.970505 5 H s 79 -2.463621 2 C dyz + 122 -2.385499 4 H pz 141 -2.385499 5 H pz + 77 -2.356000 2 C dxz 121 -1.187471 4 H py + + Vector 45 Occ=0.000000D+00 E= 9.585838D-01 Symmetry=a' + MO Center= -1.2D-01, 9.6D-01, 3.6D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 24.339388 2 C s 93 -7.870702 3 H s + 112 -7.063305 4 H s 131 -7.063305 5 H s + 59 6.391839 2 C s 92 -4.274817 3 H s + 57 4.176918 2 C py 111 -3.583489 4 H s + 130 -3.583489 5 H s 101 -3.149581 3 H px + + Vector 46 Occ=0.000000D+00 E= 1.044292D+00 Symmetry=a' + MO Center= 1.6D-01, -1.1D+00, 1.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 9.389338 2 C s 55 8.945739 2 C s + 14 -6.146416 1 O s 112 -4.016322 4 H s + 131 -4.016322 5 H s 93 -3.499034 3 H s + 57 2.737336 2 C py 33 2.150728 1 O dyy + 35 2.150725 1 O dzz 30 2.098036 1 O dxx + + Vector 47 Occ=0.000000D+00 E= 1.053564D+00 Symmetry=a' + MO Center= -2.7D-01, -8.0D-01, -2.9D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.024285 2 C px 93 2.998300 3 H s + 55 -1.961218 2 C s 59 -1.783213 2 C s + 31 -1.743168 1 O dxy 101 1.226996 3 H px + 92 1.110847 3 H s 15 -1.046189 1 O px + 14 0.995543 1 O s 80 -0.983666 2 C dzz + + Vector 48 Occ=0.000000D+00 E= 1.070697D+00 Symmetry=a" + MO Center= 1.9D-01, -7.2D-01, -2.2D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.401338 2 C pz 77 -2.695731 2 C dxz + 112 -1.954742 4 H s 131 1.954742 5 H s + 34 -1.517198 1 O dyz 32 1.451502 1 O dxz + 103 -1.421504 3 H pz 120 1.180977 4 H px + 139 -1.180977 5 H px 17 -1.008088 1 O pz + + Vector 49 Occ=0.000000D+00 E= 1.078845D+00 Symmetry=a' + MO Center= 3.0D-01, -6.9D-01, 2.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 2.428921 2 C dzz 75 -1.810343 2 C dxx + 92 1.393992 3 H s 112 -1.329834 4 H s + 131 -1.329834 5 H s 56 1.308289 2 C px + 111 -1.200628 4 H s 130 -1.200628 5 H s + 55 1.171366 2 C s 35 -0.991768 1 O dzz + + Vector 50 Occ=0.000000D+00 E= 1.094991D+00 Symmetry=a" + MO Center= -2.9D-01, -7.5D-01, -2.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 4.204455 2 C dxz 58 2.073930 2 C pz + 112 -2.057609 4 H s 131 2.057609 5 H s + 32 -1.712193 1 O dxz 111 -1.622357 4 H s + 130 1.622357 5 H s 62 1.107979 2 C pz + 17 -0.979915 1 O pz 34 -0.970937 1 O dyz + + Vector 51 Occ=0.000000D+00 E= 1.261416D+00 Symmetry=a' + MO Center= 9.8D-02, -5.2D-01, 3.4D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 8.889853 2 C py 78 -3.478173 2 C dyy + 10 3.197786 1 O s 14 2.365540 1 O s + 35 2.196614 1 O dzz 30 2.051670 1 O dxx + 59 2.037544 2 C s 12 1.992272 1 O py + 93 -1.229190 3 H s 102 -1.009190 3 H py + + Vector 52 Occ=0.000000D+00 E= 1.333295D+00 Symmetry=a' + MO Center= 4.6D-02, 7.5D-01, 4.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 16.259259 2 C s 80 -5.830924 2 C dzz + 75 -4.511537 2 C dxx 51 -4.103776 2 C s + 78 -3.939935 2 C dyy 59 2.783849 2 C s + 12 -2.628829 1 O py 10 -2.406106 1 O s + 57 -2.272016 2 C py 14 2.176520 1 O s + + Vector 53 Occ=0.000000D+00 E= 1.367823D+00 Symmetry=a' + MO Center= -2.1D-01, 1.8D-01, 2.9D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 5.060571 2 C dxy 75 3.175115 2 C dxx + 78 2.699471 2 C dyy 57 -2.542268 2 C py + 11 2.508505 1 O px 55 -2.059785 2 C s + 56 -1.803454 2 C px 14 -1.749218 1 O s + 80 -1.565495 2 C dzz 31 1.485822 1 O dxy + + Vector 54 Occ=0.000000D+00 E= 1.380251D+00 Symmetry=a" + MO Center= 1.2D-01, 2.2D-01, -3.9D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -4.596459 2 C dyz 77 4.227865 2 C dxz + 13 -2.341223 1 O pz 58 2.264975 2 C pz + 34 -1.497377 1 O dyz 121 1.239791 4 H py + 140 -1.239791 5 H py 112 -1.105802 4 H s + 131 1.105802 5 H s 103 0.958250 3 H pz + + Vector 55 Occ=0.000000D+00 E= 1.544909D+00 Symmetry=a" + MO Center= 5.8D-02, 3.5D-01, -3.3D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.437304 2 C pz 13 -2.118654 1 O pz + 112 -2.123430 4 H s 131 2.123430 5 H s + 34 -1.874074 1 O dyz 79 -1.829729 2 C dyz + 77 1.817512 2 C dxz 111 -1.693571 4 H s + 130 1.693571 5 H s 121 1.232043 4 H py + + Vector 56 Occ=0.000000D+00 E= 1.598209D+00 Symmetry=a' + MO Center= -3.7D-02, 3.7D-01, 2.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 3.870578 2 C px 76 -2.122205 2 C dxy + 11 -2.073856 1 O px 31 -1.931185 1 O dxy + 92 1.855353 3 H s 93 1.831106 3 H s + 80 1.503662 2 C dzz 75 -1.261970 2 C dxx + 112 -1.230346 4 H s 131 -1.230346 5 H s + + Vector 57 Occ=0.000000D+00 E= 1.716301D+00 Symmetry=a' + MO Center= -6.7D-02, 3.0D-01, 1.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 14.538895 2 C s 12 -5.943783 1 O py + 57 -5.809653 2 C py 14 -5.146230 1 O s + 10 -4.787339 1 O s 93 -3.739557 3 H s + 92 -3.366049 3 H s 33 -3.326372 1 O dyy + 59 2.984020 2 C s 56 -2.901866 2 C px + + Vector 58 Occ=0.000000D+00 E= 1.733954D+00 Symmetry=a" + MO Center= 2.3D-01, 7.9D-01, -1.2D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.974297 2 C pz 112 -2.869428 4 H s + 131 2.869428 5 H s 111 -1.973006 4 H s + 130 1.973006 5 H s 79 1.749228 2 C dyz + 122 1.487751 4 H pz 141 1.487751 5 H pz + 113 0.988006 4 H s 132 -0.988006 5 H s + + Vector 59 Occ=0.000000D+00 E= 1.755057D+00 Symmetry=a' + MO Center= -1.5D-01, 7.3D-01, -2.3D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.174829 2 C s 57 3.003818 2 C py + 112 -2.321283 4 H s 131 -2.321283 5 H s + 14 2.082481 1 O s 111 -1.840418 4 H s + 130 -1.840418 5 H s 122 1.087226 4 H pz + 141 -1.087226 5 H pz 16 1.033874 1 O py + + Vector 60 Occ=0.000000D+00 E= 1.776039D+00 Symmetry=a' + MO Center= 2.8D-02, 3.2D-01, 1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 13.661991 2 C s 57 -7.269091 2 C py + 14 -6.549676 1 O s 12 -6.446998 1 O py + 10 -5.369361 1 O s 59 3.977644 2 C s + 33 -3.667332 1 O dyy 93 2.465906 3 H s + 56 2.316387 2 C px 78 2.027186 2 C dyy + + Vector 61 Occ=0.000000D+00 E= 1.784362D+00 Symmetry=a" + MO Center= -1.7D-01, 9.3D-01, 1.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.818063 3 H pz 58 0.760025 2 C pz + 120 0.733391 4 H px 139 -0.733391 5 H px + 103 0.709932 3 H pz 112 -0.688529 4 H s + 131 0.688529 5 H s 117 -0.599979 4 H px + 136 0.599979 5 H px 111 -0.516816 4 H s + + Vector 62 Occ=0.000000D+00 E= 1.942155D+00 Symmetry=a' + MO Center= -1.3D-01, 8.0D-01, 2.3D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.284189 2 C px 93 2.247913 3 H s + 92 2.048815 3 H s 70 1.388170 2 C dxy + 55 -1.232522 2 C s 101 1.226878 3 H px + 76 0.987894 2 C dxy 112 -0.900081 4 H s + 131 -0.900081 5 H s 31 0.874990 1 O dxy + + Vector 63 Occ=0.000000D+00 E= 1.988055D+00 Symmetry=a" + MO Center= 9.3D-02, 7.7D-01, 1.3D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.971351 2 C pz 112 -2.424200 4 H s + 131 2.424200 5 H s 111 -2.282755 4 H s + 130 2.282755 5 H s 73 1.863368 2 C dyz + 79 1.580031 2 C dyz 71 1.345909 2 C dxz + 34 1.098728 1 O dyz 120 0.909156 4 H px + + Vector 64 Occ=0.000000D+00 E= 2.190477D+00 Symmetry=a' + MO Center= -6.9D-02, 7.4D-01, 4.9D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.628938 2 C py 55 2.933743 2 C s + 10 2.877932 1 O s 111 -2.286311 4 H s + 130 -2.286311 5 H s 112 -2.272292 4 H s + 131 -2.272292 5 H s 12 1.937436 1 O py + 93 -1.810655 3 H s 92 -1.489235 3 H s + + Vector 65 Occ=0.000000D+00 E= 2.308759D+00 Symmetry=a" + MO Center= -2.6D-02, 6.9D-01, -2.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 2.094997 4 H s 130 -2.094997 5 H s + 77 -1.638056 2 C dxz 73 -1.486260 2 C dyz + 58 -1.432241 2 C pz 112 1.292707 4 H s + 131 -1.292707 5 H s 85 -1.196158 2 C fxyz + 34 -0.824317 1 O dyz 79 -0.825209 2 C dyz + + Vector 66 Occ=0.000000D+00 E= 2.316205D+00 Symmetry=a' + MO Center= 2.9D-02, 7.0D-01, 1.9D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 7.415919 2 C s 92 -3.229826 3 H s + 93 -2.414621 3 H s 57 2.346536 2 C py + 112 -1.894066 4 H s 131 -1.894066 5 H s + 111 -1.805079 4 H s 130 -1.805079 5 H s + 70 -1.315020 2 C dxy 101 -1.173562 3 H px + + Vector 67 Occ=0.000000D+00 E= 2.380853D+00 Symmetry=a' + MO Center= 1.0D-01, 9.1D-01, 1.1D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 18.799584 2 C s 111 -6.900531 4 H s + 130 -6.900531 5 H s 57 5.602309 2 C py + 112 -5.538758 4 H s 131 -5.538758 5 H s + 92 -4.055634 3 H s 93 -3.750604 3 H s + 59 2.865428 2 C s 122 2.063836 4 H pz + + Vector 68 Occ=0.000000D+00 E= 2.440514D+00 Symmetry=a' + MO Center= -4.2D-01, 7.8D-01, 6.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 9.453551 3 H s 56 8.638533 2 C px + 93 7.327421 3 H s 111 -3.240200 4 H s + 130 -3.240200 5 H s 55 -3.061923 2 C s + 101 2.995881 3 H px 76 2.378440 2 C dxy + 112 -2.371750 4 H s 131 -2.371750 5 H s + + Vector 69 Occ=0.000000D+00 E= 2.475297D+00 Symmetry=a" + MO Center= 2.1D-01, 8.4D-01, -1.7D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 9.097296 2 C pz 111 -7.380131 4 H s + 130 7.380131 5 H s 112 -5.529492 4 H s + 131 5.529492 5 H s 79 3.410235 2 C dyz + 85 2.946593 2 C fxyz 77 2.656788 2 C dxz + 71 2.082921 2 C dxz 122 1.718792 4 H pz + + Vector 70 Occ=0.000000D+00 E= 2.544380D+00 Symmetry=a" + MO Center= 2.6D-01, 8.9D-01, 5.5D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.451186 2 C pz 111 -2.984137 4 H s + 130 2.984137 5 H s 71 1.583391 2 C dxz + 79 1.333560 2 C dyz 73 1.159438 2 C dyz + 119 1.071744 4 H pz 138 1.071744 5 H pz + 103 -0.848477 3 H pz 54 0.651055 2 C pz + + Vector 71 Occ=0.000000D+00 E= 2.552344D+00 Symmetry=a' + MO Center= -4.9D-01, 8.1D-01, 1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 4.528808 3 H s 56 3.894745 2 C px + 98 1.567948 3 H px 55 -1.291626 2 C s + 69 -1.170793 2 C dxx 111 -1.069252 4 H s + 130 -1.069252 5 H s 93 1.054009 3 H s + 76 0.993410 2 C dxy 74 0.752668 2 C dzz + + Vector 72 Occ=0.000000D+00 E= 2.724148D+00 Symmetry=a' + MO Center= 5.9D-02, 5.6D-01, -1.6D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 10.130310 2 C s 10 3.914924 1 O s + 111 -3.899784 4 H s 130 -3.899784 5 H s + 33 -2.961048 1 O dyy 59 -2.788759 2 C s + 92 -2.737304 3 H s 35 -2.341351 1 O dzz + 14 2.218743 1 O s 30 -2.216593 1 O dxx + + Vector 73 Occ=0.000000D+00 E= 2.852802D+00 Symmetry=a' + MO Center= 1.5D-02, -4.9D-01, 1.0D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.444077 1 O s 55 -7.306392 2 C s + 57 -6.502373 2 C py 30 -4.366198 1 O dxx + 35 -4.303827 1 O dzz 33 -4.073009 1 O dyy + 6 -3.699460 1 O s 111 3.413249 4 H s + 130 3.413249 5 H s 92 3.371788 3 H s + + Vector 74 Occ=0.000000D+00 E= 2.906612D+00 Symmetry=a" + MO Center= 3.2D-02, 8.9D-01, 1.1D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.311593 2 C fxxz 124 -0.672489 4 H dxy + 143 0.672489 5 H dxy 108 -0.639395 3 H dyz + 111 -0.616530 4 H s 130 0.616530 5 H s + 58 0.467310 2 C pz 71 0.427943 2 C dxz + 79 -0.393892 2 C dyz 127 0.361738 4 H dyz + + Vector 75 Occ=0.000000D+00 E= 2.933621D+00 Symmetry=a" + MO Center= -5.4D-02, 6.1D-01, 1.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 3.574276 2 C pz 111 -2.910949 4 H s + 130 2.910949 5 H s 112 -1.961129 4 H s + 131 1.961129 5 H s 88 1.902475 2 C fyyz + 77 1.564492 2 C dxz 34 -1.477387 1 O dyz + 79 -1.335124 2 C dyz 71 1.235047 2 C dxz + + Vector 76 Occ=0.000000D+00 E= 2.948718D+00 Symmetry=a' + MO Center= -7.1D-02, 4.9D-01, -6.0D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 3.475611 3 H s 56 3.418498 2 C px + 84 1.984962 2 C fxyy 93 1.930984 3 H s + 76 -1.914996 2 C dxy 31 -1.627086 1 O dxy + 111 -1.524470 4 H s 130 -1.524470 5 H s + 55 -1.459343 2 C s 80 1.378531 2 C dzz + + Vector 77 Occ=0.000000D+00 E= 3.019467D+00 Symmetry=a' + MO Center= 1.5D-01, 5.8D-01, 9.7D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.572143 2 C s 12 -1.790500 1 O py + 78 -1.104989 2 C dyy 80 -1.060274 2 C dzz + 33 -1.011707 1 O dyy 82 -0.929192 2 C fxxy + 111 -0.700968 4 H s 130 -0.700968 5 H s + 75 -0.696022 2 C dxx 89 -0.679833 2 C fyzz + + Vector 78 Occ=0.000000D+00 E= 3.051551D+00 Symmetry=a" + MO Center= 1.6D-01, 8.8D-01, -1.8D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.323222 2 C dxz 111 -1.059670 4 H s + 130 1.059670 5 H s 79 -0.827880 2 C dyz + 71 0.722333 2 C dxz 90 0.664789 2 C fzzz + 108 0.643505 3 H dyz 125 -0.605528 4 H dxz + 144 -0.605528 5 H dxz 112 -0.563866 4 H s + + Vector 79 Occ=0.000000D+00 E= 3.076130D+00 Symmetry=a' + MO Center= -2.9D-01, 7.9D-01, -1.1D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 1.794918 3 H s 111 -1.592100 4 H s + 130 -1.592100 5 H s 56 1.439554 2 C px + 76 -1.430349 2 C dxy 55 1.159404 2 C s + 80 1.093765 2 C dzz 75 -1.084822 2 C dxx + 93 1.022927 3 H s 86 0.869041 2 C fxzz + + Vector 80 Occ=0.000000D+00 E= 3.199124D+00 Symmetry=a" + MO Center= 1.5D-01, 4.2D-01, -2.4D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 2.012058 2 C dyz 34 1.172723 1 O dyz + 58 -1.113573 2 C pz 88 -0.944914 2 C fyyz + 28 -0.934928 1 O dyz 77 -0.869249 2 C dxz + 13 0.766256 1 O pz 73 0.689536 2 C dyz + 71 0.669539 2 C dxz 121 -0.657534 4 H py + + Vector 81 Occ=0.000000D+00 E= 3.219268D+00 Symmetry=a' + MO Center= -2.8D-01, 4.9D-01, 1.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 3.266740 2 C s 76 -1.358760 2 C dxy + 92 -1.214148 3 H s 74 -1.159574 2 C dzz + 78 -1.028571 2 C dyy 75 -0.936779 2 C dxx + 72 -0.740664 2 C dyy 25 0.715880 1 O dxy + 31 -0.684939 1 O dxy 81 -0.655323 2 C fxxx + + Vector 82 Occ=0.000000D+00 E= 3.265755D+00 Symmetry=a' + MO Center= -1.7D-02, 9.2D-02, -3.7D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 7.568670 2 C s 12 -3.303354 1 O py + 33 -3.076471 1 O dyy 57 -1.358131 2 C py + 87 -1.295274 2 C fyyy 75 -1.234048 2 C dxx + 59 1.218682 2 C s 82 -1.195473 2 C fxxy + 89 -1.179585 2 C fyzz 80 -0.993853 2 C dzz + + Vector 83 Occ=0.000000D+00 E= 3.347407D+00 Symmetry=a' + MO Center= 7.1D-03, 5.7D-01, 9.1D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 10.140320 2 C s 69 -3.736789 2 C dxx + 78 -3.559839 2 C dyy 72 -3.484116 2 C dyy + 74 -3.454477 2 C dzz 75 -3.447591 2 C dxx + 80 -3.303009 2 C dzz 14 2.432843 1 O s + 51 1.809461 2 C s 59 1.548325 2 C s + + Vector 84 Occ=0.000000D+00 E= 3.458990D+00 Symmetry=a' + MO Center= 1.5D-01, 2.3D-01, 2.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.760129 2 C dzz 56 1.698804 2 C px + 111 -1.472977 4 H s 130 -1.472977 5 H s + 92 1.274685 3 H s 74 1.257410 2 C dzz + 112 -0.875566 4 H s 131 -0.875566 5 H s + 124 -0.792137 4 H dxy 143 -0.792137 5 H dxy + + Vector 85 Occ=0.000000D+00 E= 3.476603D+00 Symmetry=a" + MO Center= 3.3D-02, 4.7D-01, -3.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.654395 2 C dxz 111 -1.342644 4 H s + 130 1.342644 5 H s 58 1.257803 2 C pz + 26 0.980189 1 O dxz 32 -0.801987 1 O dxz + 83 0.789640 2 C fxxz 112 -0.696623 4 H s + 131 0.696623 5 H s 106 0.681363 3 H dxz + + Vector 86 Occ=0.000000D+00 E= 3.480544D+00 Symmetry=a" + MO Center= -1.2D-01, 2.7D-01, 4.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.792370 2 C dxz 26 1.158460 1 O dxz + 58 0.991173 2 C pz 32 -0.919489 1 O dxz + 111 -0.917911 4 H s 130 0.917911 5 H s + 85 -0.826236 2 C fxyz 108 -0.778080 3 H dyz + 112 -0.563836 4 H s 131 0.563836 5 H s + + Vector 87 Occ=0.000000D+00 E= 3.551305D+00 Symmetry=a' + MO Center= 6.6D-02, -4.1D-01, 1.6D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.879260 1 O dxx 55 -0.881211 2 C s + 29 -0.803501 1 O dzz 75 0.602022 2 C dxx + 30 -0.496087 1 O dxx 76 0.475741 2 C dxy + 25 0.452590 1 O dxy 35 0.405420 1 O dzz + 82 0.407052 2 C fxxy 78 0.399581 2 C dyy + + Vector 88 Occ=0.000000D+00 E= 3.608332D+00 Symmetry=a" + MO Center= -1.6D-01, 7.4D-02, 1.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 1.247612 2 C fxyz 26 1.216227 1 O dxz + 108 0.988994 3 H dyz 79 -0.728702 2 C dyz + 71 -0.677466 2 C dxz 124 -0.553645 4 H dxy + 143 0.553645 5 H dxy 58 -0.537825 2 C pz + 32 -0.517700 1 O dxz 28 -0.506543 1 O dyz + + Vector 89 Occ=0.000000D+00 E= 3.900977D+00 Symmetry=a' + MO Center= -2.6D-03, 5.7D-01, 8.2D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.161428 2 C py 10 1.952722 1 O s + 14 1.755621 1 O s 78 -1.547589 2 C dyy + 12 1.216985 1 O py 86 -1.069050 2 C fxzz + 92 -0.847858 3 H s 82 0.745634 2 C fxxy + 72 -0.737043 2 C dyy 25 0.639529 1 O dxy + + Vector 90 Occ=0.000000D+00 E= 3.909906D+00 Symmetry=a" + MO Center= 1.2D-01, -2.3D-02, -8.1D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.373536 1 O dyz 88 -1.076388 2 C fyyz + 111 1.006533 4 H s 130 -1.006533 5 H s + 71 -0.921370 2 C dxz 90 -0.713795 2 C fzzz + 83 -0.633278 2 C fxxz 34 -0.552309 1 O dyz + 119 -0.514123 4 H pz 138 -0.514123 5 H pz + + Vector 91 Occ=0.000000D+00 E= 3.950943D+00 Symmetry=a' + MO Center= -1.0D-01, 4.1D-01, 2.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.153638 2 C fxyy 10 0.983912 1 O s + 25 -0.963853 1 O dxy 81 0.829014 2 C fxxx + 14 0.799375 1 O s 55 -0.796679 2 C s + 57 0.787816 2 C py 78 -0.755774 2 C dyy + 125 0.719210 4 H dxz 144 -0.719210 5 H dxz + + Vector 92 Occ=0.000000D+00 E= 4.126248D+00 Symmetry=a" + MO Center= 2.1D-01, 6.6D-01, -1.8D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 2.051639 2 C pz 112 -2.003517 4 H s + 131 2.003517 5 H s 111 -1.829552 4 H s + 130 1.829552 5 H s 54 1.378690 2 C pz + 122 0.964329 4 H pz 141 0.964329 5 H pz + 83 -0.887324 2 C fxxz 71 0.851311 2 C dxz + + Vector 93 Occ=0.000000D+00 E= 4.145018D+00 Symmetry=a' + MO Center= -2.8D-01, 3.4D-01, -4.8D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 3.171676 3 H s 93 2.847341 3 H s + 56 2.676165 2 C px 111 -1.637694 4 H s + 130 -1.637694 5 H s 52 1.548198 2 C px + 101 1.444397 3 H px 112 -1.165472 4 H s + 131 -1.165472 5 H s 74 0.918776 2 C dzz + + Vector 94 Occ=0.000000D+00 E= 4.164270D+00 Symmetry=a' + MO Center= -1.8D-02, -3.5D-02, 5.2D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 5.062362 2 C s 10 -3.017315 1 O s + 57 -2.434493 2 C py 12 -2.336921 1 O py + 14 -2.116969 1 O s 59 1.591190 2 C s + 78 1.174367 2 C dyy 112 -1.093355 4 H s + 131 -1.093355 5 H s 87 -1.048486 2 C fyyy + + Vector 95 Occ=0.000000D+00 E= 4.425968D+00 Symmetry=a' + MO Center= 7.0D-03, 6.1D-01, 6.3D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 4.789934 3 H s 56 4.701646 2 C px + 111 -4.188314 4 H s 130 -4.188314 5 H s + 55 2.610635 2 C s 112 -2.581249 4 H s + 131 -2.581249 5 H s 93 2.462592 3 H s + 52 1.806919 2 C px 86 1.716110 2 C fxzz + + Vector 96 Occ=0.000000D+00 E= 4.474887D+00 Symmetry=a' + MO Center= -2.4D-01, 8.3D-01, -9.6D-12, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 10.841072 2 C s 92 -7.679534 3 H s + 57 6.849598 2 C py 111 -5.340202 4 H s + 130 -5.340202 5 H s 93 -4.548793 3 H s + 112 -3.164899 4 H s 131 -3.164899 5 H s + 51 3.074708 2 C s 101 -2.477858 3 H px + + Vector 97 Occ=0.000000D+00 E= 4.483876D+00 Symmetry=a" + MO Center= 1.6D-01, 6.3D-01, 9.3D-12, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 -7.111369 4 H s 130 7.111369 5 H s + 58 6.755459 2 C pz 112 -3.975761 4 H s + 131 3.975761 5 H s 54 2.505100 2 C pz + 79 2.357072 2 C dyz 73 2.230349 2 C dyz + 71 1.981479 2 C dxz 83 1.800740 2 C fxxz + + Vector 98 Occ=0.000000D+00 E= 4.609003D+00 Symmetry=a' + MO Center= -1.3D-01, 7.2D-01, -4.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 6.485122 3 H s 56 5.394763 2 C px + 111 -4.254430 4 H s 130 -4.254430 5 H s + 93 3.570192 3 H s 70 2.531410 2 C dxy + 112 -2.127125 4 H s 131 -2.127125 5 H s + 84 2.001523 2 C fxyy 89 1.851723 2 C fyzz + + Vector 99 Occ=0.000000D+00 E= 4.650313D+00 Symmetry=a" + MO Center= 5.3D-02, 4.3D-01, 3.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 3.588643 2 C fxxz 90 -1.483618 2 C fzzz + 111 1.237076 4 H s 130 -1.237076 5 H s + 58 -1.075730 2 C pz 106 -1.013510 3 H dxz + 38 0.947214 1 O fxxz 125 0.855996 4 H dxz + 144 0.855996 5 H dxz 124 0.848028 4 H dxy + + Vector 100 Occ=0.000000D+00 E= 4.668827D+00 Symmetry=a" + MO Center= 2.5D-01, 6.0D-01, 3.1D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 5.200159 4 H s 130 -5.200159 5 H s + 58 -4.661240 2 C pz 73 -2.782502 2 C dyz + 112 2.666732 4 H s 131 -2.666732 5 H s + 88 -2.614427 2 C fyyz 85 -1.794190 2 C fxyz + 79 -1.755834 2 C dyz 54 -1.471946 2 C pz + + Vector 101 Occ=0.000000D+00 E= 4.669720D+00 Symmetry=a' + MO Center= -2.9D-02, 3.8D-01, -2.8D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 -2.790301 3 H s 82 2.588157 2 C fxxy + 56 -1.900519 2 C px 51 -1.696500 2 C s + 72 1.297202 2 C dyy 111 1.276152 4 H s + 130 1.276152 5 H s 69 1.111914 2 C dxx + 89 1.084895 2 C fyzz 93 -1.072123 3 H s + + Vector 102 Occ=0.000000D+00 E= 4.828577D+00 Symmetry=a' + MO Center= 2.1D-01, 6.1D-01, -2.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.475190 2 C s 111 -2.527513 4 H s + 130 -2.527513 5 H s 74 2.186273 2 C dzz + 86 2.124419 2 C fxzz 12 -1.942886 1 O py + 10 -1.496429 1 O s 57 -1.360463 2 C py + 89 1.319185 2 C fyzz 51 -1.226104 2 C s + + Vector 103 Occ=0.000000D+00 E= 4.874217D+00 Symmetry=a" + MO Center= -1.5D-01, 4.7D-01, 1.4D-12, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 2.746543 2 C fxyz 71 2.511001 2 C dxz + 111 -1.895652 4 H s 130 1.895652 5 H s + 106 1.599747 3 H dxz 77 1.036942 2 C dxz + 123 0.837039 4 H dxx 142 -0.837039 5 H dxx + 58 0.820580 2 C pz 112 -0.763697 4 H s + + Vector 104 Occ=0.000000D+00 E= 4.877272D+00 Symmetry=a' + MO Center= -2.8D-01, 7.6D-01, -1.3D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 4.410749 2 C s 92 -3.916724 3 H s + 86 2.125673 2 C fxzz 69 1.973539 2 C dxx + 57 -1.894626 2 C py 10 -1.654143 1 O s + 56 -1.610057 2 C px 12 -1.461661 1 O py + 93 -1.288024 3 H s 105 1.208744 3 H dxy + + Vector 105 Occ=0.000000D+00 E= 4.998250D+00 Symmetry=a" + MO Center= -3.9D-03, -1.1D-01, -2.9D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 1.938289 2 C pz 111 -1.717219 4 H s + 130 1.717219 5 H s 77 1.535990 2 C dxz + 79 -1.470497 2 C dyz 88 -1.368287 2 C fyyz + 13 -1.351298 1 O pz 38 1.300792 1 O fxxz + 71 1.095387 2 C dxz 45 1.032117 1 O fzzz + + Vector 106 Occ=0.000000D+00 E= 5.010368D+00 Symmetry=a' + MO Center= -2.1D-02, -4.0D-01, 3.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 2.421678 2 C px 92 2.320832 3 H s + 111 -1.798213 4 H s 130 -1.798213 5 H s + 41 1.640298 1 O fxzz 55 1.580222 2 C s + 11 -1.415182 1 O px 76 -1.289204 2 C dxy + 93 1.134693 3 H s 36 1.049312 1 O fxxx + + Vector 107 Occ=0.000000D+00 E= 5.103844D+00 Symmetry=a' + MO Center= 2.6D-03, -6.1D-01, -6.3D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.027808 1 O fxzz 93 -0.987654 3 H s + 51 0.982255 2 C s 36 -0.923616 1 O fxxx + 92 -0.852379 3 H s 56 -0.843011 2 C px + 55 -0.788416 2 C s 57 0.686094 2 C py + 12 0.681261 1 O py 75 0.617494 2 C dxx + + Vector 108 Occ=0.000000D+00 E= 5.132571D+00 Symmetry=a" + MO Center= 2.3D-02, -5.9D-01, -4.5D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 2.052774 1 O fxxz 83 -1.738690 2 C fxxz + 45 -0.877972 1 O fzzz 90 0.481515 2 C fzzz + 106 0.381246 3 H dxz 85 -0.302395 2 C fxyz + 77 -0.291594 2 C dxz 124 -0.289544 4 H dxy + 125 -0.289745 4 H dxz 143 0.289544 5 H dxy + + Vector 109 Occ=0.000000D+00 E= 5.482562D+00 Symmetry=a" + MO Center= 3.8D-02, -4.4D-01, -8.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 3.542620 1 O fxyz 85 2.450017 2 C fxyz + 77 -0.760749 2 C dxz 90 -0.699916 2 C fzzz + 88 0.646452 2 C fyyz 79 0.590064 2 C dyz + 73 0.511055 2 C dyz 126 0.411959 4 H dyy + 145 -0.411959 5 H dyy 43 0.335612 1 O fyyz + + Vector 110 Occ=0.000000D+00 E= 5.495658D+00 Symmetry=a' + MO Center= -4.2D-03, -4.1D-01, -3.9D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.932304 1 O fyzz 82 -1.834322 2 C fxxy + 37 -1.654292 1 O fxxy 89 1.443957 2 C fyzz + 86 -0.799716 2 C fxzz 70 0.781904 2 C dxy + 98 0.707472 3 H px 69 -0.639211 2 C dxx + 84 0.629094 2 C fxyy 52 0.558191 2 C px + + Vector 111 Occ=0.000000D+00 E= 5.595571D+00 Symmetry=a' + MO Center= -2.7D-03, -5.9D-01, 2.7D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.689801 2 C py 55 -4.178623 2 C s + 12 3.823233 1 O py 14 3.275683 1 O s + 33 2.695645 1 O dyy 37 -2.181111 1 O fxxy + 44 -1.993737 1 O fyzz 59 -1.705318 2 C s + 78 -1.128069 2 C dyy 89 1.099936 2 C fyzz + + Vector 112 Occ=0.000000D+00 E= 5.908771D+00 Symmetry=a' + MO Center= -2.5D-03, -4.7D-01, 2.8D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.696669 1 O fxyy 84 -1.879526 2 C fxyy + 76 1.126516 2 C dxy 92 1.064064 3 H s + 31 0.929549 1 O dxy 89 -0.832413 2 C fyzz + 52 -0.638941 2 C px 74 -0.633249 2 C dzz + 11 0.622748 1 O px 104 -0.614161 3 H dxx + + Vector 113 Occ=0.000000D+00 E= 5.978754D+00 Symmetry=a" + MO Center= -4.9D-03, -4.2D-01, 6.8D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.710093 1 O fyyz 88 -2.632525 2 C fyyz + 85 -1.742989 2 C fxyz 79 1.105890 2 C dyz + 34 0.914228 1 O dyz 71 -0.853561 2 C dxz + 54 -0.708910 2 C pz 111 -0.693994 4 H s + 130 0.693994 5 H s 73 -0.666058 2 C dyz + + Vector 114 Occ=0.000000D+00 E= 6.529444D+00 Symmetry=a' + MO Center= 1.2D-02, -4.4D-01, -4.0D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 6.646990 1 O s 72 -2.925802 2 C dyy + 87 2.144997 2 C fyyy 30 -2.098599 1 O dxx + 35 -2.089801 1 O dzz 42 1.990574 1 O fyyy + 14 1.909162 1 O s 69 -1.791851 2 C dxx + 51 1.507864 2 C s 59 -1.497204 2 C s + + Vector 115 Occ=0.000000D+00 E= 6.946869D+00 Symmetry=a' + MO Center= -3.7D-01, 6.8D-01, 4.4D-14, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 5.707826 2 C px 69 -4.448524 2 C dxx + 98 4.306446 3 H px 104 3.740848 3 H dxx + 56 -3.324255 2 C px 92 -3.152517 3 H s + 55 2.786036 2 C s 70 2.624570 2 C dxy + 93 -2.500810 3 H s 82 -2.485518 2 C fxxy + + Vector 116 Occ=0.000000D+00 E= 6.985717D+00 Symmetry=a" + MO Center= 1.7D-01, 7.6D-01, -2.8D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 6.303276 2 C pz 85 4.618439 2 C fxyz + 71 4.327324 2 C dxz 73 4.280442 2 C dyz + 58 -3.556132 2 C pz 119 2.562710 4 H pz + 138 2.562710 5 H pz 128 -2.199042 4 H dzz + 147 2.199042 5 H dzz 111 2.162059 4 H s + + Vector 117 Occ=0.000000D+00 E= 7.195941D+00 Symmetry=a' + MO Center= 1.3D-01, 7.2D-01, 6.7D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 9.004731 2 C s 74 -5.502812 2 C dzz + 86 -4.381227 2 C fxzz 89 -3.804950 2 C fyzz + 69 -3.566947 2 C dxx 53 -3.528515 2 C py + 57 3.419557 2 C py 119 -2.890596 4 H pz + 138 2.890596 5 H pz 111 -2.578393 4 H s + + Vector 118 Occ=0.000000D+00 E= 7.219807D+00 Symmetry=a' + MO Center= 1.1D-02, -6.2D-01, 2.8D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 8.148059 1 O s 33 -3.859878 1 O dyy + 27 -3.773912 1 O dyy 29 -3.570886 1 O dzz + 24 -3.550096 1 O dxx 6 3.431415 1 O s + 30 -3.376420 1 O dxx 35 -3.325695 1 O dzz + 57 -3.204970 2 C py 59 -1.712504 2 C s + + Vector 119 Occ=0.000000D+00 E= 7.455412D+00 Symmetry=a" + MO Center= 8.0D-03, 5.9D-01, 2.6D-16, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 2.030122 2 C dxz 67 1.527127 2 C dyz + 65 -1.203064 2 C dxz 73 -1.043211 2 C dyz + 85 1.021966 2 C fxyz 43 -0.552568 1 O fyyz + 34 -0.528648 1 O dyz 106 0.520746 3 H dxz + 13 -0.413826 1 O pz 79 -0.384697 2 C dyz + + Vector 120 Occ=0.000000D+00 E= 7.497471D+00 Symmetry=a' + MO Center= -3.2D-02, 5.5D-01, 1.1D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.727346 2 C dxy 70 -1.617430 2 C dxy + 74 0.846911 2 C dzz 39 -0.755176 1 O fxyy + 69 -0.692391 2 C dxx 31 -0.610298 1 O dxy + 10 0.480500 1 O s 11 -0.458977 1 O px + 81 0.456823 2 C fxxx 68 -0.443296 2 C dzz + + Vector 121 Occ=0.000000D+00 E= 8.162686D+00 Symmetry=a' + MO Center= -8.7D-03, 9.3D-01, 6.9D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.869119 2 C px 74 1.797334 2 C dzz + 89 1.686077 2 C fyzz 70 1.466583 2 C dxy + 84 -1.415212 2 C fxyy 55 -1.334616 2 C s + 81 -1.258868 2 C fxxx 98 1.093158 3 H px + 117 0.948463 4 H px 136 0.948463 5 H px + + Vector 122 Occ=0.000000D+00 E= 8.164639D+00 Symmetry=a" + MO Center= 4.3D-01, 9.8D-01, -1.4D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.919324 2 C pz 71 1.380713 2 C dxz + 73 1.285663 2 C dyz 85 1.287741 2 C fxyz + 90 -1.075722 2 C fzzz 119 0.995566 4 H pz + 138 0.995566 5 H pz 88 -0.927906 2 C fyyz + 83 -0.904146 2 C fxxz 116 -0.622053 4 H pz + + Vector 123 Occ=0.000000D+00 E= 8.178788D+00 Symmetry=a" + MO Center= -4.3D-01, 9.1D-01, 9.0D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.369626 2 C pz 71 1.223131 2 C dxz + 83 -1.209806 2 C fxxz 73 1.149927 2 C dyz + 85 1.047897 2 C fxyz 97 -0.973562 3 H pz + 100 0.835120 3 H pz 88 -0.704903 2 C fyyz + 90 -0.608013 2 C fzzz 117 0.570939 4 H px + + Vector 124 Occ=0.000000D+00 E= 8.273236D+00 Symmetry=a' + MO Center= -7.8D-02, 8.9D-01, -1.9D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.843984 2 C py 55 2.641834 2 C s + 89 -2.331031 2 C fyzz 82 -2.193252 2 C fxxy + 87 -2.005820 2 C fyyy 69 -1.733439 2 C dxx + 59 1.639491 2 C s 51 1.555546 2 C s + 74 -1.502775 2 C dzz 14 -1.140183 1 O s + + Vector 125 Occ=0.000000D+00 E= 8.412910D+00 Symmetry=a" + MO Center= -4.5D-02, 9.2D-01, -4.6D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 2.357996 2 C dxz 54 2.295786 2 C pz + 88 -1.206078 2 C fyyz 85 1.172395 2 C fxyz + 100 0.882253 3 H pz 118 0.818759 4 H py + 137 -0.818759 5 H py 83 -0.784780 2 C fxxz + 97 -0.719196 3 H pz 65 -0.677043 2 C dxz + + Vector 126 Occ=0.000000D+00 E= 8.429213D+00 Symmetry=a' + MO Center= -1.5D-01, 8.9D-01, 5.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.238587 2 C px 84 -1.308742 2 C fxyy + 69 -1.189324 2 C dxx 86 -1.099507 2 C fxzz + 99 -1.097275 3 H py 74 0.945565 2 C dzz + 70 -0.936636 2 C dxy 96 0.807680 3 H py + 55 0.775059 2 C s 117 0.638210 4 H px + + Vector 127 Occ=0.000000D+00 E= 8.784134D+00 Symmetry=a' + MO Center= 1.0D-01, 4.0D-01, -2.9D-14, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 6.530446 2 C s 74 -4.474998 2 C dzz + 86 -3.445638 2 C fxzz 53 -2.519400 2 C py + 27 -1.939403 1 O dyy 69 -1.917580 2 C dxx + 72 1.845686 2 C dyy 6 1.756589 1 O s + 70 -1.599305 2 C dxy 118 -1.523814 4 H py + + Vector 128 Occ=0.000000D+00 E= 8.936061D+00 Symmetry=a" + MO Center= 9.1D-02, 6.6D-01, 3.8D-14, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 8.741798 2 C pz 71 6.931518 2 C dxz + 85 6.399604 2 C fxyz 73 6.357984 2 C dyz + 119 2.907690 4 H pz 138 2.907690 5 H pz + 58 -2.599307 2 C pz 128 -2.187269 4 H dzz + 147 2.187269 5 H dzz 110 -2.164316 4 H s + + Vector 129 Occ=0.000000D+00 E= 9.119624D+00 Symmetry=a' + MO Center= -7.6D-02, 6.3D-01, -1.9D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 10.143551 2 C px 69 -4.236698 2 C dxx + 84 -3.945262 2 C fxyy 70 3.797928 2 C dxy + 89 3.482749 2 C fyzz 98 2.893167 3 H px + 74 2.828760 2 C dzz 86 -2.427788 2 C fxzz + 104 2.131339 3 H dxx 56 -2.071024 2 C px + + Vector 130 Occ=0.000000D+00 E= 9.155426D+00 Symmetry=a' + MO Center= -3.7D-03, 6.0D-01, 5.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 16.792510 2 C s 72 -6.759121 2 C dyy + 55 6.131727 2 C s 74 -4.925584 2 C dzz + 69 -4.332355 2 C dxx 47 -3.727117 2 C s + 63 -3.664158 2 C dxx 68 -3.521992 2 C dzz + 66 -3.261823 2 C dyy 78 -2.506782 2 C dyy + + Vector 131 Occ=0.000000D+00 E= 9.480746D+00 Symmetry=a' + MO Center= -3.1D-01, 7.4D-01, 2.3D-13, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 6.932257 3 H px 81 6.668803 2 C fxxx + 70 6.201396 2 C dxy 69 -6.059411 2 C dxx + 86 5.604743 2 C fxzz 74 4.925051 2 C dzz + 104 4.357842 3 H dxx 89 4.031471 2 C fyzz + 84 3.599638 2 C fxyy 82 -3.367224 2 C fxxy + + Vector 132 Occ=0.000000D+00 E= 9.555954D+00 Symmetry=a" + MO Center= 2.2D-01, 7.8D-01, -2.5D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 7.690268 2 C dxz 73 7.585991 2 C dyz + 90 6.829745 2 C fzzz 85 6.415924 2 C fxyz + 83 5.705545 2 C fxxz 88 5.595405 2 C fyyz + 119 4.647439 4 H pz 138 4.647439 5 H pz + 128 -2.751576 4 H dzz 147 2.751576 5 H dzz + + Vector 133 Occ=0.000000D+00 E= 9.824641D+00 Symmetry=a' + MO Center= 1.9D-01, 7.5D-01, 4.1D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -8.253669 2 C py 52 8.078899 2 C px + 82 5.898510 2 C fxxy 89 5.847115 2 C fyzz + 87 4.949802 2 C fyyy 81 -4.773421 2 C fxxx + 84 -3.374730 2 C fxyy 51 2.551320 2 C s + 49 2.383082 2 C py 74 2.195525 2 C dzz + + Vector 134 Occ=0.000000D+00 E= 9.953396D+00 Symmetry=a' + MO Center= -3.5D-01, 6.9D-01, 3.8D-14, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 10.161524 2 C px 53 7.293079 2 C py + 86 -6.776511 2 C fxzz 89 -6.166658 2 C fyzz + 84 -4.693050 2 C fxyy 82 -4.547823 2 C fxxy + 87 -4.068103 2 C fyyy 81 -3.933263 2 C fxxx + 92 2.862387 3 H s 98 2.484126 3 H px + + Vector 135 Occ=0.000000D+00 E= 9.968126D+00 Symmetry=a" + MO Center= 1.4D-01, 7.4D-01, 3.6D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 14.238383 2 C pz 83 -5.941791 2 C fxxz + 88 -5.960207 2 C fyyz 90 -5.841529 2 C fzzz + 50 -2.903253 2 C pz 111 -2.746319 4 H s + 130 2.746319 5 H s 73 1.373957 2 C dyz + 77 1.343811 2 C dxz 119 1.172961 4 H pz + + Vector 136 Occ=0.000000D+00 E= 1.012685D+01 Symmetry=a' + MO Center= -2.3D-03, 8.4D-01, -3.9D-13, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 13.008159 2 C py 87 -5.480422 2 C fyyy + 82 -3.869942 2 C fxxy 74 3.585023 2 C dzz + 55 -3.531696 2 C s 69 2.801582 2 C dxx + 89 -2.776536 2 C fyzz 98 -2.666460 3 H px + 119 2.659913 4 H pz 138 -2.659913 5 H pz + + Vector 137 Occ=0.000000D+00 E= 1.437114D+01 Symmetry=a' + MO Center= 7.0D-03, -7.9D-01, -1.6D-16, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.088034 1 O dzz 18 -0.890096 1 O dxx + 24 0.643377 1 O dxx 29 -0.463096 1 O dzz + 6 -0.357268 1 O s 80 -0.312148 2 C dzz + 55 -0.292423 2 C s 98 0.262107 3 H px + 69 -0.249025 2 C dxx 75 0.247772 2 C dxx + + Vector 138 Occ=0.000000D+00 E= 1.437426D+01 Symmetry=a" + MO Center= 9.1D-03, -7.9D-01, 2.4D-16, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.984099 1 O dxz 26 -1.108261 1 O dxz + 77 -0.602429 2 C dxz 32 0.454923 1 O dxz + 111 0.179269 4 H s 130 -0.179269 5 H s + 103 -0.166450 3 H pz 120 0.112245 4 H px + 139 -0.112245 5 H px 85 -0.102979 2 C fxyz + + Vector 139 Occ=0.000000D+00 E= 1.454856D+01 Symmetry=a" + MO Center= 8.6D-03, -7.6D-01, 2.9D-16, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 2.000411 1 O dyz 73 -1.398202 2 C dyz + 71 -1.329717 2 C dxz 28 -1.278952 1 O dyz + 54 -1.241985 2 C pz 85 -1.121271 2 C fxyz + 119 -0.690385 4 H pz 138 -0.690385 5 H pz + 34 0.517906 1 O dyz 43 -0.475891 1 O fyyz + + Vector 140 Occ=0.000000D+00 E= 1.461845D+01 Symmetry=a' + MO Center= 7.7D-03, -7.6D-01, 1.8D-16, r^2= 2.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.997998 1 O dxy 25 -1.261887 1 O dxy + 70 -0.994241 2 C dxy 52 -0.868671 2 C px + 74 -0.797591 2 C dzz 89 -0.683927 2 C fyzz + 98 -0.602683 3 H px 69 0.519503 2 C dxx + 31 0.500990 1 O dxy 39 -0.470035 1 O fxyy + + Vector 141 Occ=0.000000D+00 E= 1.519549D+01 Symmetry=a' + MO Center= 6.2D-03, -7.3D-01, -2.4D-17, r^2= 2.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.552075 1 O s 8 1.668785 1 O py + 21 -1.416432 1 O dyy 72 -1.292522 2 C dyy + 55 -1.284894 2 C s 87 1.260298 2 C fyyy + 24 -0.915179 1 O dxx 14 0.885003 1 O s + 29 -0.843468 1 O dzz 57 0.784221 2 C py + + Vector 142 Occ=0.000000D+00 E= 1.658366D+01 Symmetry=a' + MO Center= 1.2D-02, -8.0D-01, 1.8D-15, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 12.863472 1 O px 36 -6.905923 1 O fxxx + 39 -6.909793 1 O fxyy 41 -6.905691 1 O fxzz + 3 -3.480507 1 O px 11 -0.989051 1 O px + 76 -0.473464 2 C dxy 56 0.352876 2 C px + 52 -0.266886 2 C px 74 -0.221019 2 C dzz + + Vector 143 Occ=0.000000D+00 E= 1.658459D+01 Symmetry=a" + MO Center= 6.5D-03, -8.0D-01, -1.5D-15, r^2= 2.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 12.867415 1 O pz 38 -6.906354 1 O fxxz + 43 -6.918710 1 O fyyz 45 -6.910184 1 O fzzz + 5 -3.482950 1 O pz 13 -0.977071 1 O pz + 79 -0.477751 2 C dyz 71 -0.361105 2 C dxz + 54 -0.325917 2 C pz 73 -0.254351 2 C dyz + + Vector 144 Occ=0.000000D+00 E= 1.678395D+01 Symmetry=a' + MO Center= 1.1D-02, -8.5D-01, -1.3D-16, r^2= 3.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.677276 1 O py 42 -7.071817 1 O fyyy + 37 -6.842191 1 O fxxy 44 -6.856299 1 O fyzz + 4 -3.430781 1 O py 6 -2.519114 1 O s + 55 2.329064 2 C s 12 -1.477468 1 O py + 10 -1.365971 1 O s 14 -1.217101 1 O s + + Vector 145 Occ=0.000000D+00 E= 1.886910D+01 Symmetry=a' + MO Center= 8.3D-03, -7.2D-01, -2.8D-16, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 16.638376 1 O s 27 -7.069723 1 O dyy + 29 -6.623146 1 O dzz 24 -6.590028 1 O dxx + 10 5.255362 1 O s 2 -3.793697 1 O s + 18 -3.552277 1 O dxx 23 -3.508896 1 O dzz + 21 -3.289232 1 O dyy 33 -2.736913 1 O dyy + + Vector 146 Occ=0.000000D+00 E= 2.906384D+01 Symmetry=a' + MO Center= 1.3D-02, 5.7D-01, 2.5D-16, r^2= 9.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.197089 2 C s 46 -2.012839 2 C s + 47 1.582754 2 C s 66 -1.135723 2 C dyy + 68 -1.113689 2 C dzz 55 1.101593 2 C s + 63 -1.105332 2 C dxx 69 -1.101745 2 C dxx + 74 -0.995981 2 C dzz 72 -0.983261 2 C dyy + + Vector 147 Occ=0.000000D+00 E= 6.102102D+01 Symmetry=a' + MO Center= 8.4D-03, -7.9D-01, -1.1D-19, r^2= 4.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.279457 1 O s 1 -2.204965 1 O s + 2 1.603404 1 O s 27 -1.577875 1 O dyy + 24 -1.566250 1 O dxx 29 -1.568342 1 O dzz + 18 -1.208734 1 O dxx 21 -1.202520 1 O dyy + 23 -1.205119 1 O dzz 10 0.193313 1 O s + alpha - beta orbital overlaps ----------------------------- @@ -2409,17 +8217,17 @@ File balance: exchanges= 8 moved= 12 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 6 5 7 9 8 10 - overlap 1.000 1.000 0.997 0.996 0.862 0.997 0.955 0.884 0.997 0.999 + overlap 1.000 1.000 0.997 0.996 0.862 0.997 0.956 0.884 0.997 0.999 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 18 19 20 - overlap 0.995 1.000 0.996 0.993 1.000 0.998 0.999 0.991 1.000 0.731 + beta 12 11 13 14 15 16 17 18 19 21 + overlap 0.995 1.000 0.996 0.993 1.000 0.998 0.999 0.991 1.000 0.705 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.752 0.999 0.997 0.990 0.999 0.996 1.000 0.991 0.996 0.990 + overlap 0.700 0.999 0.997 0.990 0.999 0.996 1.000 0.991 0.996 0.990 alpha 31 32 33 34 35 36 37 38 39 40 @@ -2429,7 +8237,7 @@ File balance: exchanges= 8 moved= 12 time= 0.0 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 46 49 48 50 - overlap 0.995 1.000 0.994 1.000 0.999 0.713 0.698 0.947 0.992 0.992 + overlap 0.995 1.000 0.994 1.000 0.999 0.716 0.695 0.947 0.992 0.992 alpha 51 52 53 54 55 56 57 58 59 60 @@ -2449,12 +8257,12 @@ File balance: exchanges= 8 moved= 12 time= 0.0 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 85 87 88 89 90 - overlap 0.995 0.994 0.999 0.973 0.701 0.708 0.973 0.992 0.988 1.000 + overlap 0.995 0.994 0.999 0.973 0.702 0.708 0.973 0.992 0.988 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 96 97 98 99 101 - overlap 0.987 1.000 0.985 0.988 0.998 0.998 1.000 0.996 0.989 0.990 + overlap 0.987 1.000 0.984 0.988 0.998 0.998 1.000 0.996 0.989 0.990 alpha 101 102 103 104 105 106 107 108 109 110 @@ -2485,57 +8293,70 @@ File balance: exchanges= 8 moved= 12 time= 0.0 Expectation value of S2: -------------------------- = 0.7543 (Exact = 0.7500) - + center of mass -------------- - x = -0.00861062 y = 0.17507206 z = 0.00000000 + x = 0.00861062 y = -0.17507206 z = 0.00000000 moments of inertia (a.u.) ------------------ 65.279037896883 0.000000000000 0.000000000000 0.000000000000 11.487066838178 0.000000000000 0.000000000000 0.000000000000 64.876116564592 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -8.000000 17.000000 - - 1 1 0 0 0.068632 -0.023136 0.091767 0.000000 - 1 0 1 0 -0.799536 -0.944015 0.144479 0.000000 + 0 0 0 0 -0.000000 -9.000000 -8.000000 17.000000 + + 1 1 0 0 -0.068671 0.023288 -0.091959 0.000000 + 1 0 1 0 0.799865 0.943924 -0.144059 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.713776 -7.827704 -6.382095 5.496024 - 2 1 1 0 -0.146745 0.104411 -0.240645 -0.010510 + + 2 2 0 0 -8.713543 -7.828045 -6.381522 5.496024 + 2 1 1 0 -0.147076 0.104730 -0.241295 -0.010510 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -10.196752 -24.090767 -21.246116 35.140131 + 2 0 2 0 -10.196517 -24.091033 -21.245615 35.140131 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.532965 -7.891930 -7.539871 5.898836 - - - Parallel integral file used 732 records with 0 large values - - - Task times cpu: 6.6s wall: 7.8s - + 2 0 0 2 -9.532826 -7.891985 -7.539676 5.898836 + + Task times cpu: 2.5s wall: 2.8s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Alkyl bond dissociation energy from the ABDE4/05 database + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-311++G(3df,3pd) 8 19 4s3p1d + C 6-311++G(3df,3pd) 13 45 5s4p3d1f + + + Symmetry analysis of basis + -------------------------- + + a' 147 + a" 121 + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2548,18 +8369,19 @@ File balance: exchanges= 8 moved= 12 time= 0.0 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 + This is a Direct SCF calculation. AO basis - number of functions: 268 number of shells: 95 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 0.540 M06-2X Exchange Functional 1.000 M06-2X Correlation Potential 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2572,13 +8394,13 @@ File balance: exchanges= 8 moved= 12 time= 0.0 Grid pruning is: on Number of quadrature shells: 278 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 + 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. @@ -2587,19 +8409,19 @@ File balance: exchanges= 8 moved= 12 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 !! nbf/nmo/basis-name mismatch nbf= 268 nbf_file= 147 - nmo= 268nmo_file= 147 + nmo= 268 nmo_file= 147 basis="ao basis" basis_file="ao basis" Either an incorrect movecs file was @@ -2610,15 +8432,15 @@ File balance: exchanges= 8 moved= 12 time= 0.0 Alkyl bond dissociation energy from the ABDE4/05 database - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -116.50608078 - + Non-variational initial energy ------------------------------ @@ -2627,1074 +8449,5441 @@ Alkyl bond dissociation energy from the ABDE4/05 database 2-e energy = 109.185819 HOMO = -0.129100 LUMO = 0.024426 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a" 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a" 10 a" 11 a" 12 a' 13 a' 14 a' 15 a" 16 a' 17 a' 18 a' 19 a" 20 a" 21 a' 22 a' 23 a' - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a" 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a" 10 a" 11 a" 12 a' 13 a' 14 a' 15 a" 16 a' 17 a' 18 a' 19 a" 20 a" 21 a' 22 a' 23 a' + + Time after variat. SCF: 54.6 + Time prior to 1st pass: 54.6 - Time after variat. SCF: 203.5 - Time prior to 1st pass: 203.5 - - Integral file = ./ch3ochch32.aoints.00 - Record size in doubles = 65536 No. of integs per rec = 32766 - Max. records in memory = 813 Max. records in file = 84695 - No. of bits per label = 16 No. of bits per value = 64 - - - #quartets = 4.877D+06 #integrals = 2.747D+08 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 46 moved= 98 time= 0.0 - - - Grid_pts file = ./ch3ochch32.gridpts.00 + Grid_pts file = /scratch/ch3ochch32.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 451677 + Max. records in memory = 3 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 51.47 51468523 - Stack Space remaining (MW): 104.86 104855124 + Heap Space remaining (MW): 6.72 6719662 + Stack Space remaining (MW): 13.10 13104684 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -118.4120191404 -1.94D+02 1.66D-03 9.22D-02 209.8 - 1.42D-03 8.79D-02 + d= 0,ls=0.0,diis 1 -118.4126490769 -1.94D+02 1.59D-03 9.21D-02 55.7 + 1.35D-03 8.79D-02 + d= 0,ls=0.0,diis 2 -118.4441094027 -3.15D-02 4.82D-04 2.18D-03 56.8 + 3.20D-04 2.84D-03 + d= 0,ls=0.0,diis 3 -118.4450368901 -9.27D-04 1.44D-04 9.28D-04 57.9 + 1.79D-04 1.01D-03 + d= 0,ls=0.0,diis 4 -118.4455661075 -5.29D-04 1.32D-04 8.08D-05 59.0 + 1.18D-04 9.26D-05 + d= 0,ls=0.0,diis 5 -118.4456617824 -9.57D-05 3.01D-05 5.45D-06 60.2 + 2.45D-05 1.21D-05 Resetting Diis - d= 0,ls=0.0,diis 2 -118.4435859169 -3.16D-02 4.74D-04 2.14D-03 213.0 - 3.03D-04 2.80D-03 - d= 0,ls=0.0,diis 3 -118.4450713494 -1.49D-03 1.21D-04 8.82D-04 216.2 - 1.27D-04 9.51D-04 - d= 0,ls=0.0,diis 4 -118.4453235304 -2.52D-04 7.60D-05 6.62D-04 219.4 - 5.80D-05 6.14D-04 - d= 0,ls=0.0,diis 5 -118.4456501156 -3.27D-04 4.04D-05 7.26D-06 222.7 - 2.79D-05 1.81D-05 - d= 0,ls=0.0,diis 6 -118.4456687619 -1.86D-05 9.10D-06 2.05D-06 225.9 - 4.72D-06 7.34D-07 - d= 0,ls=0.0,diis 7 -118.4456699543 -1.19D-06 1.94D-06 8.76D-08 229.1 - 1.96D-06 2.07D-07 - d= 0,ls=0.0,diis 8 -118.4456700462 -9.19D-08 1.28D-06 2.23D-08 232.3 - 7.34D-07 9.59D-09 + d= 0,ls=0.0,diis 6 -118.4456710380 -9.26D-06 1.14D-05 1.21D-06 61.3 + 1.04D-05 4.27D-07 + d= 0,ls=0.0,diis 7 -118.4456718692 -8.31D-07 3.11D-06 1.27D-07 62.4 + 3.34D-06 2.73D-07 - Total DFT energy = -118.445670046208 - One electron energy = -306.363491832500 - Coulomb energy = 131.501193506186 - Exchange-Corr. energy = -18.790525079510 + Total DFT energy = -118.445671869177 + One electron energy = -306.363490472450 + Coulomb energy = 131.501111529604 + Exchange-Corr. energy = -18.790446285946 Nuclear repulsion energy = 75.207153359615 - Numeric. integr. density = 24.999989343207 - - Total iterative time = 28.8s + Numeric. integr. density = 24.999989344376 + Total iterative time = 7.9s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 7.0 a" 5.0 5.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 2 Occ=1.000000D+00 E=-1.053050D+01 Symmetry=a" - MO Center= 2.0D-01, 1.0D-03, 9.5D-17, r^2= 1.7D+00 + + Vector 1 Occ=1.000000D+00 E=-1.054213D+01 Symmetry=a' + MO Center= -5.3D-01, 4.0D-02, -6.3D-16, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.399258 3 C s 110 -0.399258 4 C s + 20 0.564573 2 C s 21 0.461693 2 C s + + Vector 2 Occ=1.000000D+00 E=-1.053064D+01 Symmetry=a" + MO Center= 2.0D-01, 1.0D-03, 6.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.399259 3 C s 110 -0.399259 4 C s 66 0.326495 3 C s 111 -0.326495 4 C s - - Vector 3 Occ=1.000000D+00 E=-1.053048D+01 Symmetry=a' - MO Center= 2.0D-01, 1.0D-03, -1.3D-16, r^2= 1.7D+00 + + Vector 3 Occ=1.000000D+00 E=-1.053062D+01 Symmetry=a' + MO Center= 2.0D-01, 1.0D-03, 2.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.399122 3 C s 110 0.399122 4 C s - 66 0.326442 3 C s 111 0.326442 4 C s - - Vector 4 Occ=1.000000D+00 E=-8.796394D-01 Symmetry=a' - MO Center= -9.0D-02, 4.2D-03, 2.8D-14, r^2= 1.8D+00 + 65 0.399113 3 C s 110 0.399113 4 C s + 66 0.326434 3 C s 111 0.326434 4 C s + + Vector 4 Occ=1.000000D+00 E=-8.796112D-01 Symmetry=a' + MO Center= -8.9D-02, 4.2D-03, -6.0D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.410411 2 C s 25 0.324950 2 C s - 70 0.243076 3 C s 115 0.243076 4 C s - - Vector 5 Occ=1.000000D+00 E=-7.820041D-01 Symmetry=a" - MO Center= 1.7D-01, -3.8D-03, -2.9D-14, r^2= 2.9D+00 + 29 0.410381 2 C s 25 0.324805 2 C s + 70 0.243143 3 C s 115 0.243143 4 C s + 74 0.143564 3 C s 119 0.143564 4 C s + 21 -0.131762 2 C s 66 -0.100857 3 C s + 111 -0.100857 4 C s 20 -0.077600 2 C s + + Vector 5 Occ=1.000000D+00 E=-7.820377D-01 Symmetry=a" + MO Center= 1.7D-01, -3.8D-03, 6.2D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.300573 3 C s 115 -0.300573 4 C s - 74 0.245874 3 C s 119 -0.245874 4 C s - - Vector 6 Occ=1.000000D+00 E=-6.520172D-01 Symmetry=a' - MO Center= -2.2D-01, -1.9D-02, -9.5D-17, r^2= 2.8D+00 + 70 0.300592 3 C s 115 -0.300592 4 C s + 74 0.245903 3 C s 119 -0.245903 4 C s + 66 -0.126092 3 C s 111 0.126092 4 C s + 32 0.111172 2 C pz 28 0.105576 2 C pz + 24 0.074266 2 C pz 65 -0.074615 3 C s + + Vector 6 Occ=1.000000D+00 E=-6.519949D-01 Symmetry=a' + MO Center= -2.2D-01, -1.9D-02, 5.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.312527 2 C s 70 -0.151233 3 C s - 115 -0.151233 4 C s - - Vector 7 Occ=1.000000D+00 E=-5.232284D-01 Symmetry=a' - MO Center= -1.8D-01, 6.0D-02, -3.5D-13, r^2= 2.9D+00 + 25 0.312576 2 C s 70 -0.151162 3 C s + 115 -0.151162 4 C s 33 0.146496 2 C s + 30 -0.134934 2 C px 21 -0.127146 2 C s + 77 -0.125223 3 C pz 122 0.125223 4 C pz + 1 0.113706 1 H s 2 0.105465 1 H s + + Vector 7 Occ=1.000000D+00 E=-5.232238D-01 Symmetry=a' + MO Center= -1.8D-01, 6.1D-02, 4.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.182697 2 C px 29 -0.155960 2 C s - 77 -0.154900 3 C pz 122 0.154900 4 C pz - - Vector 8 Occ=1.000000D+00 E=-4.973631D-01 Symmetry=a' - MO Center= 1.9D-01, -1.4D-01, 1.5D-15, r^2= 2.9D+00 + 26 0.182584 2 C px 29 -0.156058 2 C s + 77 -0.154932 3 C pz 122 0.154932 4 C pz + 73 -0.144720 3 C pz 118 0.144720 4 C pz + 2 -0.130105 1 H s 22 0.128400 2 C px + 156 -0.124153 5 H s 175 -0.124153 6 H s + + Vector 8 Occ=1.000000D+00 E=-4.973787D-01 Symmetry=a' + MO Center= 1.9D-01, -1.4D-01, -3.6D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.174012 3 C py 117 0.174012 4 C py - 27 0.158250 2 C py - - Vector 9 Occ=1.000000D+00 E=-4.751748D-01 Symmetry=a" - MO Center= 1.8D-01, 2.4D-02, 6.7D-14, r^2= 2.8D+00 + 72 0.174035 3 C py 117 0.174035 4 C py + 27 0.158126 2 C py 76 0.142857 3 C py + 121 0.142857 4 C py 68 0.126701 3 C py + 113 0.126701 4 C py 232 -0.124611 9 H s + 251 -0.124611 10 H s 231 -0.103476 9 H s + + Vector 9 Occ=1.000000D+00 E=-4.751871D-01 Symmetry=a" + MO Center= 1.8D-01, 2.4D-02, -7.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.190125 2 C pz 71 -0.187675 3 C px - 116 0.187675 4 C px 75 -0.166953 3 C px - 120 0.166953 4 C px - - Vector 10 Occ=1.000000D+00 E=-4.496729D-01 Symmetry=a" - MO Center= 4.5D-01, -1.3D-01, -4.9D-14, r^2= 3.2D+00 + 28 0.189979 2 C pz 71 -0.187713 3 C px + 116 0.187713 4 C px 75 -0.167017 3 C px + 120 0.167017 4 C px 67 -0.137704 3 C px + 112 0.137704 4 C px 32 0.135623 2 C pz + 24 0.126920 2 C pz 74 -0.104990 3 C s + + Vector 10 Occ=1.000000D+00 E=-4.497186D-01 Symmetry=a" + MO Center= 4.5D-01, -1.3D-01, 3.3D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.197259 3 C py 117 -0.197259 4 C py - 76 0.168657 3 C py 121 -0.168657 4 C py - - Vector 11 Occ=1.000000D+00 E=-4.160035D-01 Symmetry=a" - MO Center= -9.3D-02, 9.7D-02, 3.7D-13, r^2= 3.2D+00 + 72 0.197265 3 C py 117 -0.197265 4 C py + 76 0.168634 3 C py 121 -0.168634 4 C py + 232 -0.145010 9 H s 251 0.145010 10 H s + 68 0.142065 3 C py 113 -0.142065 4 C py + 194 0.122933 7 H s 213 -0.122933 8 H s + + Vector 11 Occ=1.000000D+00 E=-4.160117D-01 Symmetry=a" + MO Center= -9.3D-02, 9.7D-02, 7.0D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.220799 3 C pz 122 -0.220799 4 C pz - 28 0.207175 2 C pz 73 -0.200939 3 C pz - 118 -0.200939 4 C pz 156 -0.162068 5 H s - 175 0.162068 6 H s - - Vector 12 Occ=1.000000D+00 E=-4.089849D-01 Symmetry=a' - MO Center= -1.7D-01, 1.0D-01, -3.7D-14, r^2= 2.9D+00 + 77 -0.220907 3 C pz 122 -0.220907 4 C pz + 28 0.207231 2 C pz 73 -0.200989 3 C pz + 118 -0.200989 4 C pz 156 -0.162013 5 H s + 175 0.162013 6 H s 69 -0.147568 3 C pz + 114 -0.147568 4 C pz 24 0.138177 2 C pz + + Vector 12 Occ=1.000000D+00 E=-4.089771D-01 Symmetry=a' + MO Center= -1.7D-01, 1.0D-01, -9.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.224985 2 C s 26 -0.210498 2 C px - 75 0.199632 3 C px 120 0.199632 4 C px - 2 0.193828 1 H s 71 0.163412 3 C px - 116 0.163412 4 C px - - Vector 13 Occ=1.000000D+00 E=-2.377028D-01 Symmetry=a' - MO Center= -3.3D-01, 9.8D-03, -2.5D-15, r^2= 2.2D+00 + 29 0.225220 2 C s 26 -0.210523 2 C px + 75 0.199711 3 C px 120 0.199711 4 C px + 2 0.193957 1 H s 71 0.163390 3 C px + 116 0.163390 4 C px 22 -0.143348 2 C px + 1 0.135641 1 H s 194 0.122064 7 H s + + Vector 13 Occ=1.000000D+00 E=-2.376186D-01 Symmetry=a' + MO Center= -3.3D-01, 9.9D-03, -8.1D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.432244 2 C py 27 0.418387 2 C py - 23 0.245519 2 C py 233 0.151863 9 H s - 252 0.151863 10 H s - - Vector 14 Occ=0.000000D+00 E=-6.283920D-04 Symmetry=a' - MO Center= 2.0D-01, -2.8D-01, -2.3D-15, r^2= 1.8D+01 + 31 0.432245 2 C py 27 0.418345 2 C py + 23 0.245499 2 C py 233 0.151846 9 H s + 252 0.151846 10 H s 29 0.133351 2 C s + 232 0.127812 9 H s 251 0.127812 10 H s + 35 0.118724 2 C py 231 0.077037 9 H s + + Vector 14 Occ=0.000000D+00 E=-1.254106D-03 Symmetry=a' + MO Center= 2.1D-01, -2.9D-01, 1.8D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 5.971512 3 C s 123 5.971512 4 C s - 33 -3.894282 2 C s 34 -1.428279 2 C px - 4 -1.225607 1 H s 158 -1.137874 5 H s - 177 -1.137874 6 H s 234 -1.113942 9 H s - 253 -1.113942 10 H s 196 -1.043386 7 H s - - Vector 15 Occ=0.000000D+00 E= 1.652366D-02 Symmetry=a" - MO Center= 1.1D-01, -7.4D-02, 7.0D-14, r^2= 2.2D+01 + 78 5.947821 3 C s 123 5.947821 4 C s + 33 -3.837164 2 C s 34 -1.418537 2 C px + 4 -1.231900 1 H s 158 -1.127805 5 H s + 177 -1.127805 6 H s 234 -1.129020 9 H s + 253 -1.129020 10 H s 196 -1.044870 7 H s + + Vector 15 Occ=0.000000D+00 E= 1.592297D-02 Symmetry=a" + MO Center= 1.1D-01, -8.2D-02, -2.2D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.832999 3 C s 123 -6.832999 4 C s - 158 -1.680774 5 H s 177 1.680774 6 H s - 234 -1.655974 9 H s 253 1.655974 10 H s - 196 -1.474838 7 H s 215 1.474838 8 H s - 36 -1.184796 2 C pz 74 0.665565 3 C s - - Vector 16 Occ=0.000000D+00 E= 1.903032D-02 Symmetry=a' - MO Center= -8.0D-01, 1.1D-01, -5.2D-13, r^2= 1.8D+01 + 78 6.858645 3 C s 123 -6.858645 4 C s + 158 -1.676320 5 H s 177 1.676320 6 H s + 234 -1.673825 9 H s 253 1.673825 10 H s + 196 -1.473706 7 H s 215 1.473706 8 H s + 36 -1.198653 2 C pz 74 0.651263 3 C s + + Vector 16 Occ=0.000000D+00 E= 1.829762D-02 Symmetry=a' + MO Center= -8.1D-01, 1.1D-01, 7.0D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.966456 1 H s 33 -2.819612 2 C s - 34 1.839534 2 C px 196 -1.369519 7 H s - 215 -1.369519 8 H s 78 1.065221 3 C s - 123 1.065221 4 C s 234 -0.656680 9 H s - 253 -0.656680 10 H s 158 0.453174 5 H s - - Vector 17 Occ=0.000000D+00 E= 2.705258D-02 Symmetry=a' - MO Center= 8.6D-01, -8.2D-01, -6.1D-15, r^2= 1.7D+01 + 4 3.979328 1 H s 33 -2.811555 2 C s + 34 1.839890 2 C px 196 -1.366210 7 H s + 215 -1.366210 8 H s 78 1.054692 3 C s + 123 1.054692 4 C s 234 -0.667593 9 H s + 253 -0.667593 10 H s 158 0.459142 5 H s + + Vector 17 Occ=0.000000D+00 E= 2.619537D-02 Symmetry=a' + MO Center= 8.7D-01, -8.0D-01, 7.1D-13, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.251092 2 C s 78 -2.735077 3 C s - 123 -2.735077 4 C s 234 -2.653369 9 H s - 253 -2.653369 10 H s 196 1.636361 7 H s - 215 1.636361 8 H s 158 1.391145 5 H s - 177 1.391145 6 H s 34 1.016645 2 C px - - Vector 18 Occ=0.000000D+00 E= 4.773768D-02 Symmetry=a' - MO Center= -4.2D-01, 5.0D-01, -1.8D-14, r^2= 2.1D+01 + 33 4.238381 2 C s 78 -2.734048 3 C s + 123 -2.734048 4 C s 234 -2.660818 9 H s + 253 -2.660818 10 H s 196 1.657585 7 H s + 215 1.657585 8 H s 158 1.380886 5 H s + 177 1.380886 6 H s 34 1.022631 2 C px + + Vector 18 Occ=0.000000D+00 E= 4.708772D-02 Symmetry=a' + MO Center= -4.2D-01, 4.9D-01, -1.6D-11, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.657683 2 C s 78 -4.767909 3 C s - 123 -4.767909 4 C s 4 -3.866880 1 H s - 158 3.374181 5 H s 177 3.374181 6 H s - 196 -1.760010 7 H s 215 -1.760010 8 H s - 79 1.424818 3 C px 124 1.424818 4 C px - - Vector 19 Occ=0.000000D+00 E= 4.824425D-02 Symmetry=a" - MO Center= 3.0D-02, -5.1D-01, 8.2D-13, r^2= 2.3D+01 + 33 9.651545 2 C s 78 -4.754868 3 C s + 123 -4.754868 4 C s 4 -3.884966 1 H s + 158 3.382802 5 H s 177 3.382802 6 H s + 196 -1.759761 7 H s 215 -1.759761 8 H s + 79 1.418952 3 C px 124 1.418952 4 C px + + Vector 19 Occ=0.000000D+00 E= 4.750418D-02 Symmetry=a" + MO Center= 2.6D-02, -5.3D-01, 1.6D-11, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.769848 3 C s 123 -6.769848 4 C s - 158 3.975318 5 H s 177 -3.975318 6 H s - 234 -3.899415 9 H s 253 3.899415 10 H s - 81 -2.245739 3 C pz 126 -2.245739 4 C pz - 36 -1.961898 2 C pz 196 -1.648652 7 H s - - Vector 20 Occ=0.000000D+00 E= 5.543680D-02 Symmetry=a" - MO Center= 1.3D+00, 4.7D-01, -2.4D-13, r^2= 2.0D+01 + 78 6.714666 3 C s 123 -6.714666 4 C s + 158 3.963293 5 H s 177 -3.963293 6 H s + 234 -3.926778 9 H s 253 3.926778 10 H s + 81 -2.224418 3 C pz 126 -2.224418 4 C pz + 36 -1.941689 2 C pz 196 -1.600851 7 H s + + Vector 20 Occ=0.000000D+00 E= 5.469751D-02 Symmetry=a" + MO Center= 1.3D+00, 4.9D-01, 7.5D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 4.554398 7 H s 215 -4.554398 8 H s - 234 -2.374110 9 H s 253 2.374110 10 H s - 78 -1.562835 3 C s 123 1.562835 4 C s - 195 -1.214310 7 H s 214 1.214310 8 H s - 233 1.017913 9 H s 252 -1.017913 10 H s - - Vector 21 Occ=0.000000D+00 E= 8.215050D-02 Symmetry=a' - MO Center= 6.6D-01, 2.3D-01, 1.8D-15, r^2= 1.2D+01 + 196 4.582429 7 H s 215 -4.582429 8 H s + 234 -2.343556 9 H s 253 2.343556 10 H s + 78 -1.614694 3 C s 123 1.614694 4 C s + 195 -1.228073 7 H s 214 1.228073 8 H s + 233 1.026316 9 H s 252 -1.026316 10 H s + + Vector 21 Occ=0.000000D+00 E= 8.158952D-02 Symmetry=a' + MO Center= 6.6D-01, 2.4D-01, -9.0D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.786873 2 C s 34 -2.612608 2 C px - 79 2.226498 3 C px 124 2.226498 4 C px - 78 2.058764 3 C s 123 2.058764 4 C s - 234 -1.589593 9 H s 253 -1.589593 10 H s - 233 -1.559802 9 H s 252 -1.559802 10 H s - - Vector 22 Occ=0.000000D+00 E= 8.582394D-02 Symmetry=a' - MO Center= -2.9D-02, -5.1D-02, -3.3D-12, r^2= 1.5D+01 + 29 2.832026 2 C s 34 -2.551861 2 C px + 79 2.244862 3 C px 124 2.244862 4 C px + 78 1.929183 3 C s 123 1.929183 4 C s + 234 -1.604431 9 H s 253 -1.604431 10 H s + 233 -1.573632 9 H s 252 -1.573632 10 H s + + Vector 22 Occ=0.000000D+00 E= 8.534011D-02 Symmetry=a' + MO Center= -2.4D-02, -5.8D-02, 7.5D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 19.777138 2 C s 78 -11.100992 3 C s - 123 -11.100992 4 C s 34 7.888080 2 C px - 4 5.397199 1 H s 81 4.829114 3 C pz - 126 -4.829114 4 C pz 158 -2.058678 5 H s - 177 -2.058678 6 H s 196 2.067374 7 H s - - Vector 23 Occ=0.000000D+00 E= 1.105368D-01 Symmetry=a' - MO Center= -4.7D-01, -3.8D-01, 1.2D-12, r^2= 1.4D+01 + 33 19.983199 2 C s 78 -11.208294 3 C s + 123 -11.208294 4 C s 34 7.946551 2 C px + 4 5.405062 1 H s 81 4.860428 3 C pz + 126 -4.860428 4 C pz 158 -2.069850 5 H s + 177 -2.069850 6 H s 196 2.067415 7 H s + + Vector 23 Occ=0.000000D+00 E= 1.100815D-01 Symmetry=a' + MO Center= -4.7D-01, -3.8D-01, 1.1D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 20.063105 2 C s 78 -13.527448 3 C s - 123 -13.527448 4 C s 234 2.905676 9 H s - 253 2.905676 10 H s 34 2.773172 2 C px - 81 2.589116 3 C pz 126 -2.589116 4 C pz - 80 2.502231 3 C py 125 2.502231 4 C py - - Vector 24 Occ=0.000000D+00 E= 1.137422D-01 Symmetry=a" - MO Center= -1.3D-01, -1.7D-01, 4.1D-12, r^2= 1.6D+01 + 33 20.096666 2 C s 78 -13.575533 3 C s + 123 -13.575533 4 C s 234 2.919213 9 H s + 253 2.919213 10 H s 34 2.774737 2 C px + 81 2.582634 3 C pz 126 -2.582634 4 C pz + 80 2.518941 3 C py 125 2.518941 4 C py + + Vector 24 Occ=0.000000D+00 E= 1.133025D-01 Symmetry=a" + MO Center= -1.1D-01, -1.7D-01, 1.7D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 4.890121 7 H s 215 -4.890121 8 H s - 79 -2.621301 3 C px 124 2.621301 4 C px - 81 -1.727060 3 C pz 126 -1.727060 4 C pz - 32 -1.636801 2 C pz 195 1.619406 7 H s - 214 -1.619406 8 H s 158 -1.320330 5 H s - - Vector 25 Occ=0.000000D+00 E= 1.203132D-01 Symmetry=a" - MO Center= -5.6D-03, 2.7D-01, 8.0D-12, r^2= 1.5D+01 + 196 4.887980 7 H s 215 -4.887980 8 H s + 79 -2.644070 3 C px 124 2.644070 4 C px + 81 -1.786074 3 C pz 126 -1.786074 4 C pz + 32 -1.661298 2 C pz 195 1.606021 7 H s + 214 -1.606021 8 H s 158 -1.301349 5 H s + + Vector 25 Occ=0.000000D+00 E= 1.197409D-01 Symmetry=a" + MO Center= -1.5D-02, 2.6D-01, -6.4D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.340381 3 C s 123 -6.340381 4 C s - 36 -5.037727 2 C pz 234 4.799328 9 H s - 253 -4.799328 10 H s 81 -3.776010 3 C pz - 126 -3.776010 4 C pz 80 3.283940 3 C py - 125 -3.283940 4 C py 233 1.956957 9 H s - - Vector 26 Occ=0.000000D+00 E= 1.254295D-01 Symmetry=a' - MO Center= 4.9D-01, 3.2D-01, 2.2D-12, r^2= 1.8D+01 + 78 6.462101 3 C s 123 -6.462101 4 C s + 36 -5.108093 2 C pz 234 4.800509 9 H s + 253 -4.800509 10 H s 81 -3.781798 3 C pz + 126 -3.781798 4 C pz 80 3.297111 3 C py + 125 -3.297111 4 C py 233 1.946019 9 H s + + Vector 26 Occ=0.000000D+00 E= 1.248911D-01 Symmetry=a' + MO Center= 4.9D-01, 3.2D-01, 5.0D-12, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 14.625017 3 C s 123 14.625017 4 C s - 33 -6.881873 2 C s 29 5.299899 2 C s - 196 -3.673897 7 H s 215 -3.673897 8 H s - 34 -3.630965 2 C px 195 -3.001273 7 H s - 214 -3.001273 8 H s 158 -2.644846 5 H s - - Vector 27 Occ=0.000000D+00 E= 1.295386D-01 Symmetry=a" - MO Center= -1.7D-01, -1.7D-01, -1.1D-11, r^2= 1.6D+01 + 78 14.584536 3 C s 123 14.584536 4 C s + 33 -6.839864 2 C s 29 5.299553 2 C s + 196 -3.680892 7 H s 215 -3.680892 8 H s + 34 -3.630872 2 C px 195 -3.001474 7 H s + 214 -3.001474 8 H s 158 -2.632115 5 H s + + Vector 27 Occ=0.000000D+00 E= 1.289074D-01 Symmetry=a" + MO Center= -1.8D-01, -1.7D-01, 1.2D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 22.584890 3 C s 123 -22.584890 4 C s - 36 -15.894045 2 C pz 79 -7.761142 3 C px - 124 7.761142 4 C px 158 -3.778370 5 H s - 177 3.778370 6 H s 196 3.198907 7 H s - 215 -3.198907 8 H s 157 -2.919886 5 H s - - Vector 28 Occ=0.000000D+00 E= 1.381721D-01 Symmetry=a' - MO Center= -7.8D-01, 1.7D-02, -2.0D-13, r^2= 1.5D+01 + 78 22.666983 3 C s 123 -22.666983 4 C s + 36 -15.923684 2 C pz 79 -7.761379 3 C px + 124 7.761379 4 C px 158 -3.771621 5 H s + 177 3.771621 6 H s 196 3.194868 7 H s + 215 -3.194868 8 H s 157 -2.925762 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.377880D-01 Symmetry=a' + MO Center= -7.8D-01, 2.5D-02, 7.3D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.270688 3 C s 123 6.270688 4 C s - 33 -5.251247 2 C s 35 4.534799 2 C py - 158 -3.388343 5 H s 177 -3.388343 6 H s - 80 -3.091387 3 C py 125 -3.091387 4 C py - 79 -2.149771 3 C px 124 -2.149771 4 C px - - Vector 29 Occ=0.000000D+00 E= 1.464874D-01 Symmetry=a" - MO Center= 4.9D-01, 3.9D-01, -9.6D-14, r^2= 1.8D+01 + 78 6.217250 3 C s 123 6.217250 4 C s + 33 -5.156652 2 C s 35 4.533430 2 C py + 158 -3.388362 5 H s 177 -3.388362 6 H s + 80 -3.082766 3 C py 125 -3.082766 4 C py + 79 -2.138979 3 C px 124 -2.138979 4 C px + + Vector 29 Occ=0.000000D+00 E= 1.461127D-01 Symmetry=a" + MO Center= 4.8D-01, 3.9D-01, -1.2D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 13.801619 3 C s 123 -13.801619 4 C s - 196 -5.218412 7 H s 215 5.218412 8 H s - 158 -2.535205 5 H s 177 2.535205 6 H s - 195 -2.244047 7 H s 214 2.244047 8 H s - 157 -2.167410 5 H s 176 2.167410 6 H s - - Vector 30 Occ=0.000000D+00 E= 1.521317D-01 Symmetry=a' - MO Center= -1.3D+00, -6.2D-02, -6.9D-14, r^2= 1.4D+01 + 78 13.785559 3 C s 123 -13.785559 4 C s + 196 -5.211514 7 H s 215 5.211514 8 H s + 158 -2.527736 5 H s 177 2.527736 6 H s + 195 -2.243664 7 H s 214 2.243664 8 H s + 157 -2.166668 5 H s 176 2.166668 6 H s + + Vector 30 Occ=0.000000D+00 E= 1.517581D-01 Symmetry=a' + MO Center= -1.3D+00, -6.2D-02, 3.6D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 10.009789 1 H s 33 -8.259708 2 C s - 34 8.300023 2 C px 3 3.633819 1 H s - 29 -2.049774 2 C s 78 1.849662 3 C s - 123 1.849662 4 C s 35 1.764816 2 C py - 196 -1.392955 7 H s 215 -1.392955 8 H s - - Vector 31 Occ=0.000000D+00 E= 1.697411D-01 Symmetry=a" - MO Center= 4.3D-01, -3.0D-01, -2.3D-10, r^2= 1.9D+01 + 4 9.995646 1 H s 33 -8.268174 2 C s + 34 8.295665 2 C px 3 3.638823 1 H s + 29 -2.065431 2 C s 78 1.838762 3 C s + 123 1.838762 4 C s 35 1.760997 2 C py + 196 -1.388910 7 H s 215 -1.388910 8 H s + + Vector 31 Occ=0.000000D+00 E= 1.691138D-01 Symmetry=a" + MO Center= 4.3D-01, -3.0D-01, -8.2D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 37.917011 3 C s 123 -37.917011 4 C s - 36 -16.590901 2 C pz 81 -11.853955 3 C pz - 126 -11.853955 4 C pz 158 7.256805 5 H s - 177 -7.256805 6 H s 234 -5.466423 9 H s - 253 5.466423 10 H s 233 -4.254994 9 H s - - Vector 32 Occ=0.000000D+00 E= 1.707072D-01 Symmetry=a' - MO Center= -2.4D-01, -2.3D-01, 2.4D-10, r^2= 1.5D+01 + 78 37.950563 3 C s 123 -37.950563 4 C s + 36 -16.598911 2 C pz 81 -11.878857 3 C pz + 126 -11.878857 4 C pz 158 7.273913 5 H s + 177 -7.273913 6 H s 234 -5.468977 9 H s + 253 5.468977 10 H s 233 -4.278186 9 H s + + Vector 32 Occ=0.000000D+00 E= 1.702557D-01 Symmetry=a' + MO Center= -2.4D-01, -2.3D-01, -4.6D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 50.209528 2 C s 78 -26.588343 3 C s - 123 -26.588343 4 C s 34 6.848520 2 C px - 81 4.699531 3 C pz 126 -4.699531 4 C pz - 79 4.102996 3 C px 124 4.102996 4 C px - 3 -3.969914 1 H s 158 3.857389 5 H s - - Vector 33 Occ=0.000000D+00 E= 1.934955D-01 Symmetry=a' - MO Center= 5.6D-01, 5.1D-01, -4.0D-12, r^2= 1.1D+01 + 33 50.322971 2 C s 78 -26.698891 3 C s + 123 -26.698891 4 C s 34 6.872725 2 C px + 81 4.705701 3 C pz 126 -4.705701 4 C pz + 79 4.106444 3 C px 124 4.106444 4 C px + 3 -3.969676 1 H s 158 3.866221 5 H s + + Vector 33 Occ=0.000000D+00 E= 1.930289D-01 Symmetry=a' + MO Center= 5.6D-01, 5.1D-01, -8.9D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 10.414976 2 C s 34 8.546571 2 C px - 78 -8.441402 3 C s 123 -8.441402 4 C s - 4 6.033184 1 H s 3 3.918520 1 H s - 195 -3.029209 7 H s 214 -3.029209 8 H s - 29 -2.971038 2 C s 81 2.442602 3 C pz - - Vector 34 Occ=0.000000D+00 E= 2.118918D-01 Symmetry=a' - MO Center= -2.5D-01, 1.3D-01, -1.8D-11, r^2= 1.1D+01 + 33 10.342653 2 C s 34 8.554786 2 C px + 78 -8.409080 3 C s 123 -8.409080 4 C s + 4 6.043493 1 H s 3 3.966219 1 H s + 195 -3.045273 7 H s 214 -3.045273 8 H s + 29 -2.999818 2 C s 81 2.436983 3 C pz + + Vector 34 Occ=0.000000D+00 E= 2.113830D-01 Symmetry=a' + MO Center= -2.4D-01, 1.3D-01, -1.1D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 41.018173 2 C s 78 -26.671030 3 C s - 123 -26.671030 4 C s 34 13.274585 2 C px - 3 6.109141 1 H s 81 5.584138 3 C pz - 126 -5.584138 4 C pz 29 -5.127168 2 C s - 4 4.786734 1 H s 157 2.781627 5 H s - - Vector 35 Occ=0.000000D+00 E= 2.225490D-01 Symmetry=a" - MO Center= 9.7D-01, 1.1D-01, 7.1D-12, r^2= 1.1D+01 + 33 41.066899 2 C s 78 -26.716963 3 C s + 123 -26.716963 4 C s 34 13.282080 2 C px + 3 6.107490 1 H s 81 5.583884 3 C pz + 126 -5.583884 4 C pz 29 -5.149224 2 C s + 4 4.791100 1 H s 157 2.809275 5 H s + + Vector 35 Occ=0.000000D+00 E= 2.222060D-01 Symmetry=a" + MO Center= 9.8D-01, 1.0D-01, 8.9D-12, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.842768 3 C s 123 -4.842768 4 C s - 196 -4.467250 7 H s 215 4.467250 8 H s - 195 2.630590 7 H s 214 -2.630590 8 H s - 233 -2.611224 9 H s 252 2.611224 10 H s - 234 2.563518 9 H s 253 -2.563518 10 H s - - Vector 36 Occ=0.000000D+00 E= 2.257408D-01 Symmetry=a" - MO Center= -3.6D-01, 7.3D-02, 2.4D-12, r^2= 1.2D+01 + 78 4.964617 3 C s 123 -4.964617 4 C s + 196 -4.451325 7 H s 215 4.451325 8 H s + 233 -2.655125 9 H s 252 2.655125 10 H s + 195 2.627942 7 H s 214 -2.627942 8 H s + 234 2.553627 9 H s 253 -2.553627 10 H s + + Vector 36 Occ=0.000000D+00 E= 2.252796D-01 Symmetry=a" + MO Center= -3.7D-01, 8.1D-02, 7.2D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 5.971524 3 C s 123 -5.971524 4 C s - 157 5.723444 5 H s 176 -5.723444 6 H s - 36 -4.460664 2 C pz 81 -3.557342 3 C pz - 126 -3.557342 4 C pz 233 -2.314134 9 H s - 252 2.314134 10 H s 75 1.746327 3 C px - - Vector 37 Occ=0.000000D+00 E= 2.270471D-01 Symmetry=a' - MO Center= -6.2D-01, -4.1D-01, -3.3D-12, r^2= 1.0D+01 + 78 5.852710 3 C s 123 -5.852710 4 C s + 157 5.751784 5 H s 176 -5.751784 6 H s + 36 -4.407790 2 C pz 81 -3.525794 3 C pz + 126 -3.525794 4 C pz 233 -2.292809 9 H s + 252 2.292809 10 H s 75 1.762359 3 C px + + Vector 37 Occ=0.000000D+00 E= 2.266543D-01 Symmetry=a' + MO Center= -6.2D-01, -4.1D-01, -2.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 22.894086 2 C s 78 -10.835217 3 C s - 123 -10.835217 4 C s 3 -6.572395 1 H s - 157 3.469387 5 H s 176 3.469387 6 H s - 30 -3.096838 2 C px 233 -3.108741 9 H s - 252 -3.108741 10 H s 81 2.172910 3 C pz - - Vector 38 Occ=0.000000D+00 E= 2.619770D-01 Symmetry=a' - MO Center= 5.4D-01, 6.9D-03, 7.3D-13, r^2= 1.2D+01 + 33 22.792416 2 C s 78 -10.758408 3 C s + 123 -10.758408 4 C s 3 -6.598487 1 H s + 157 3.472960 5 H s 176 3.472960 6 H s + 30 -3.102410 2 C px 233 -3.112698 9 H s + 252 -3.112698 10 H s 81 2.160153 3 C pz + + Vector 38 Occ=0.000000D+00 E= 2.612891D-01 Symmetry=a' + MO Center= 5.4D-01, 6.3D-03, -1.8D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -25.208335 3 C s 123 -25.208335 4 C s - 33 24.996870 2 C s 233 6.857050 9 H s - 252 6.857050 10 H s 195 6.514038 7 H s - 214 6.514038 8 H s 157 5.857208 5 H s - 176 5.857208 6 H s 29 -5.068540 2 C s - - Vector 39 Occ=0.000000D+00 E= 2.919251D-01 Symmetry=a" - MO Center= 6.8D-01, -1.4D-01, 2.2D-12, r^2= 1.2D+01 + 78 -25.202394 3 C s 123 -25.202394 4 C s + 33 24.945896 2 C s 233 6.881131 9 H s + 252 6.881131 10 H s 195 6.531761 7 H s + 214 6.531761 8 H s 157 5.865405 5 H s + 176 5.865405 6 H s 29 -5.112160 2 C s + + Vector 39 Occ=0.000000D+00 E= 2.913020D-01 Symmetry=a" + MO Center= 6.8D-01, -1.4D-01, -1.5D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 40.007459 3 C s 123 -40.007459 4 C s - 36 -9.988935 2 C pz 195 -7.923062 7 H s - 214 7.923062 8 H s 233 -7.821985 9 H s - 252 7.821985 10 H s 74 7.213037 3 C s - 119 -7.213037 4 C s 81 -7.130263 3 C pz - - Vector 40 Occ=0.000000D+00 E= 3.001748D-01 Symmetry=a' - MO Center= -7.2D-02, -8.5D-03, -2.2D-12, r^2= 6.9D+00 + 78 40.032778 3 C s 123 -40.032778 4 C s + 36 -9.978370 2 C pz 195 -7.950451 7 H s + 214 7.950451 8 H s 233 -7.844987 9 H s + 252 7.844987 10 H s 74 7.247490 3 C s + 119 -7.247490 4 C s 81 -7.120949 3 C pz + + Vector 40 Occ=0.000000D+00 E= 3.000214D-01 Symmetry=a' + MO Center= -7.1D-02, -9.3D-03, 3.3D-12, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 7.216365 2 C s 78 4.114725 3 C s - 123 4.114725 4 C s 33 -2.740971 2 C s - 158 -2.481197 5 H s 177 -2.481197 6 H s - 3 -2.409687 1 H s 77 1.862207 3 C pz - 122 -1.862207 4 C pz 75 1.770506 3 C px - - Vector 41 Occ=0.000000D+00 E= 3.200621D-01 Symmetry=a' - MO Center= 4.3D-01, -7.0D-02, 2.2D-12, r^2= 9.1D+00 + 29 7.239280 2 C s 78 4.149011 3 C s + 123 4.149011 4 C s 33 -2.802081 2 C s + 158 -2.478386 5 H s 177 -2.478386 6 H s + 3 -2.427289 1 H s 77 1.870773 3 C pz + 122 -1.870773 4 C pz 75 1.764455 3 C px + + Vector 41 Occ=0.000000D+00 E= 3.196523D-01 Symmetry=a' + MO Center= 4.2D-01, -6.9D-02, -1.5D-12, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.919185 2 C s 157 5.170229 5 H s - 176 5.170229 6 H s 78 -4.525031 3 C s - 123 -4.525031 4 C s 75 2.960213 3 C px - 120 2.960213 4 C px 4 2.884526 1 H s - 34 2.820172 2 C px 195 -2.828996 7 H s - - Vector 42 Occ=0.000000D+00 E= 3.236070D-01 Symmetry=a" - MO Center= -5.4D-02, 2.3D-01, -8.8D-13, r^2= 7.9D+00 + 33 5.879612 2 C s 157 5.165789 5 H s + 176 5.165789 6 H s 78 -4.508391 3 C s + 123 -4.508391 4 C s 75 2.964194 3 C px + 120 2.964194 4 C px 4 2.890072 1 H s + 34 2.822565 2 C px 195 -2.827424 7 H s + + Vector 42 Occ=0.000000D+00 E= 3.233729D-01 Symmetry=a" + MO Center= -5.4D-02, 2.3D-01, -5.6D-13, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 5.325039 2 C pz 78 -4.015720 3 C s - 123 4.015720 4 C s 195 3.186770 7 H s - 214 -3.186770 8 H s 233 -3.100441 9 H s - 252 3.100441 10 H s 81 2.260066 3 C pz - 126 2.260066 4 C pz 196 -1.829243 7 H s - - Vector 43 Occ=0.000000D+00 E= 3.426613D-01 Symmetry=a" - MO Center= 1.8D-01, -2.6D-01, 3.2D-12, r^2= 8.1D+00 + 36 5.276424 2 C pz 78 -3.958595 3 C s + 123 3.958595 4 C s 195 3.204842 7 H s + 214 -3.204842 8 H s 233 -3.114531 9 H s + 252 3.114531 10 H s 81 2.240657 3 C pz + 126 2.240657 4 C pz 196 -1.811178 7 H s + + Vector 43 Occ=0.000000D+00 E= 3.424002D-01 Symmetry=a" + MO Center= 1.8D-01, -2.6D-01, -4.1D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 4.968937 7 H s 214 -4.968937 8 H s - 36 -4.115690 2 C pz 32 -2.840400 2 C pz - 79 -2.838985 3 C px 124 2.838985 4 C px - 196 2.453684 7 H s 215 -2.453684 8 H s - 76 -2.385086 3 C py 121 2.385086 4 C py - - Vector 44 Occ=0.000000D+00 E= 3.453029D-01 Symmetry=a' - MO Center= -1.2D-01, 9.9D-02, -4.3D-12, r^2= 8.8D+00 + 195 4.940946 7 H s 214 -4.940946 8 H s + 36 -4.136091 2 C pz 32 -2.847258 2 C pz + 79 -2.839675 3 C px 124 2.839675 4 C px + 196 2.456351 7 H s 215 -2.456351 8 H s + 76 -2.377171 3 C py 121 2.377171 4 C py + + Vector 44 Occ=0.000000D+00 E= 3.450183D-01 Symmetry=a' + MO Center= -1.2D-01, 9.8D-02, 1.9D-12, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.039810 2 C s 3 -4.936784 1 H s - 233 3.620681 9 H s 252 3.620681 10 H s - 195 -3.098421 7 H s 214 -3.098421 8 H s - 34 -2.940702 2 C px 80 2.696574 3 C py - 125 2.696574 4 C py 35 -2.527733 2 C py - - Vector 45 Occ=0.000000D+00 E= 3.808293D-01 Symmetry=a" - MO Center= -4.5D-01, 6.9D-02, 2.4D-12, r^2= 9.2D+00 + 33 8.020464 2 C s 3 -4.931598 1 H s + 233 3.612641 9 H s 252 3.612641 10 H s + 195 -3.106763 7 H s 214 -3.106763 8 H s + 34 -2.935067 2 C px 80 2.692791 3 C py + 125 2.692791 4 C py 35 -2.522754 2 C py + + Vector 45 Occ=0.000000D+00 E= 3.804638D-01 Symmetry=a" + MO Center= -4.5D-01, 6.9D-02, -6.2D-12, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 19.492652 3 C s 123 -19.492652 4 C s - 36 -8.550332 2 C pz 233 -6.190901 9 H s - 252 6.190901 10 H s 32 3.678567 2 C pz - 195 -3.244293 7 H s 214 3.244293 8 H s - 75 3.085328 3 C px 120 -3.085328 4 C px - - Vector 46 Occ=0.000000D+00 E= 3.851721D-01 Symmetry=a' - MO Center= 2.6D-02, 1.7D-01, -1.7D-13, r^2= 7.7D+00 + 78 19.429386 3 C s 123 -19.429386 4 C s + 36 -8.518913 2 C pz 233 -6.193621 9 H s + 252 6.193621 10 H s 32 3.685762 2 C pz + 195 -3.249960 7 H s 214 3.249960 8 H s + 75 3.096851 3 C px 120 -3.096851 4 C px + + Vector 46 Occ=0.000000D+00 E= 3.848705D-01 Symmetry=a' + MO Center= 2.6D-02, 1.8D-01, 8.8D-12, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 13.628325 2 C s 78 -11.181837 3 C s - 123 -11.181837 4 C s 29 -8.965771 2 C s - 34 8.975086 2 C px 3 6.829741 1 H s - 4 4.997036 1 H s 157 3.268724 5 H s - 176 3.268724 6 H s 77 -3.019857 3 C pz - - Vector 47 Occ=0.000000D+00 E= 4.046028D-01 Symmetry=a" - MO Center= 7.1D-01, 3.6D-02, -3.1D-13, r^2= 8.8D+00 + 33 13.684858 2 C s 78 -11.221376 3 C s + 123 -11.221376 4 C s 29 -9.011882 2 C s + 34 8.989477 2 C px 3 6.842487 1 H s + 4 4.997215 1 H s 157 3.274022 5 H s + 176 3.274022 6 H s 77 -3.033974 3 C pz + + Vector 47 Occ=0.000000D+00 E= 4.042461D-01 Symmetry=a" + MO Center= 7.1D-01, 3.5D-02, -6.2D-13, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 6.215182 5 H s 176 -6.215182 6 H s - 81 -3.595155 3 C pz 126 -3.595155 4 C pz - 79 3.216877 3 C px 124 -3.216877 4 C px - 233 -3.099539 9 H s 252 3.099539 10 H s - 158 3.019417 5 H s 177 -3.019417 6 H s - - Vector 48 Occ=0.000000D+00 E= 4.131874D-01 Symmetry=a' - MO Center= 1.2D-01, -2.8D-01, 5.8D-13, r^2= 7.4D+00 + 157 6.213568 5 H s 176 -6.213568 6 H s + 81 -3.575844 3 C pz 126 -3.575844 4 C pz + 79 3.214103 3 C px 124 -3.214103 4 C px + 233 -3.075114 9 H s 252 3.075114 10 H s + 158 3.010038 5 H s 177 -3.010038 6 H s + + Vector 48 Occ=0.000000D+00 E= 4.129546D-01 Symmetry=a' + MO Center= 1.2D-01, -2.8D-01, -2.5D-12, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 35.132740 2 C s 78 -21.019708 3 C s - 123 -21.019708 4 C s 34 8.414528 2 C px - 29 -6.401647 2 C s 157 4.181660 5 H s - 176 4.181660 6 H s 81 3.517085 3 C pz - 126 -3.517085 4 C pz 77 -3.263039 3 C pz - - Vector 49 Occ=0.000000D+00 E= 4.220381D-01 Symmetry=a' - MO Center= -3.9D-01, -1.8D-01, -1.1D-13, r^2= 6.9D+00 + 33 35.101112 2 C s 78 -20.963548 3 C s + 123 -20.963548 4 C s 34 8.364400 2 C px + 29 -6.343964 2 C s 157 4.180565 5 H s + 176 4.180565 6 H s 81 3.506421 3 C pz + 126 -3.506421 4 C pz 77 -3.258227 3 C pz + + Vector 49 Occ=0.000000D+00 E= 4.218802D-01 Symmetry=a' + MO Center= -3.9D-01, -1.8D-01, 6.0D-13, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.760746 2 C s 3 -7.254444 1 H s - 29 6.831598 2 C s 30 -1.776134 2 C px - 11 -1.720831 1 H px 34 -1.658517 2 C px - 4 -1.641855 1 H s 79 1.472569 3 C px - 124 1.472569 4 C px 157 1.400846 5 H s - - Vector 50 Occ=0.000000D+00 E= 4.436855D-01 Symmetry=a" - MO Center= 5.0D-02, -1.9D-01, -1.9D-13, r^2= 6.8D+00 + 33 9.602776 2 C s 3 -7.234671 1 H s + 29 6.853479 2 C s 30 -1.761946 2 C px + 11 -1.718912 1 H px 34 -1.677346 2 C px + 4 -1.636692 1 H s 79 1.462845 3 C px + 124 1.462845 4 C px 74 -1.381343 3 C s + + Vector 50 Occ=0.000000D+00 E= 4.436394D-01 Symmetry=a" + MO Center= 5.0D-02, -1.9D-01, 3.9D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.698559 2 C pz 74 -3.116461 3 C s - 119 3.116461 4 C s 77 2.928782 3 C pz - 122 2.928782 4 C pz 51 2.728575 2 C dxz - 78 -2.403943 3 C s 123 2.403943 4 C s - 157 -2.133316 5 H s 176 2.133316 6 H s - - Vector 51 Occ=0.000000D+00 E= 4.793035D-01 Symmetry=a' - MO Center= -4.8D-01, 2.0D-01, -6.9D-15, r^2= 7.0D+00 + 32 3.697317 2 C pz 74 -3.115591 3 C s + 119 3.115591 4 C s 77 2.924535 3 C pz + 122 2.924535 4 C pz 51 2.726623 2 C dxz + 78 -2.389691 3 C s 123 2.389691 4 C s + 157 -2.121681 5 H s 176 2.121681 6 H s + + Vector 51 Occ=0.000000D+00 E= 4.791765D-01 Symmetry=a' + MO Center= -4.8D-01, 2.0D-01, 2.0D-13, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.469543 1 H s 29 -2.742009 2 C s - 78 2.702426 3 C s 123 2.702426 4 C s - 33 -2.364020 2 C s 30 1.581341 2 C px - 35 -1.313936 2 C py 75 1.287549 3 C px - 120 1.287549 4 C px 49 -1.269950 2 C dxx - - Vector 52 Occ=0.000000D+00 E= 5.096305D-01 Symmetry=a' - MO Center= -1.2D+00, 3.2D-02, -3.6D-13, r^2= 7.2D+00 + 3 4.467349 1 H s 29 -2.723990 2 C s + 78 2.701028 3 C s 123 2.701028 4 C s + 33 -2.353000 2 C s 30 1.587551 2 C px + 35 -1.311462 2 C py 75 1.289761 3 C px + 120 1.289761 4 C px 49 -1.270749 2 C dxx + + Vector 52 Occ=0.000000D+00 E= 5.095052D-01 Symmetry=a' + MO Center= -1.2D+00, 3.3D-02, -1.5D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 13.244155 2 C s 78 -6.027197 3 C s - 123 -6.027197 4 C s 3 5.835611 1 H s - 49 -4.009916 2 C dxx 4 -2.312001 1 H s - 30 2.110203 2 C px 52 -1.870844 2 C dyy - 75 1.741796 3 C px 120 1.741796 4 C px - - + 33 13.230794 2 C s 78 -6.019275 3 C s + 123 -6.019275 4 C s 3 5.831417 1 H s + 49 -4.011735 2 C dxx 4 -2.307926 1 H s + 30 2.105629 2 C px 52 -1.872422 2 C dyy + 75 1.741209 3 C px 120 1.741209 4 C px + + Vector 53 Occ=0.000000D+00 E= 5.205439D-01 Symmetry=a' + MO Center= 3.3D-01, 2.2D-01, -8.4D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 15.653025 2 C s 77 6.714828 3 C pz + 122 -6.714828 4 C pz 30 6.379291 2 C px + 78 5.965169 3 C s 123 5.965169 4 C s + 74 -4.884008 3 C s 119 -4.884008 4 C s + 33 -3.480592 2 C s 157 -2.946840 5 H s + + Vector 54 Occ=0.000000D+00 E= 5.228443D-01 Symmetry=a" + MO Center= -4.8D-01, 1.8D-01, 5.8D-13, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 5.356567 5 H s 176 -5.356567 6 H s + 78 -3.487878 3 C s 123 3.487878 4 C s + 51 -2.853783 2 C dxz 233 2.193553 9 H s + 252 -2.193553 10 H s 158 -2.178039 5 H s + 177 2.178039 6 H s 94 -2.079035 3 C dxx + + Vector 55 Occ=0.000000D+00 E= 5.329749D-01 Symmetry=a' + MO Center= 1.5D-01, -3.3D-01, -1.3D-13, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.573531 2 C s 233 -3.327336 9 H s + 252 -3.327336 10 H s 3 -3.114399 1 H s + 195 -2.443991 7 H s 214 -2.443991 8 H s + 97 2.274830 3 C dyy 142 2.274830 4 C dyy + 30 -2.114452 2 C px 75 1.981416 3 C px + + Vector 56 Occ=0.000000D+00 E= 5.495007D-01 Symmetry=a" + MO Center= -4.4D-02, 2.5D-01, -2.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 5.221844 3 C s 119 -5.221844 4 C s + 195 -3.936565 7 H s 214 3.936565 8 H s + 51 -3.131074 2 C dxz 157 -2.586903 5 H s + 176 2.586903 6 H s 78 2.111483 3 C s + 123 -2.111483 4 C s 99 1.638257 3 C dzz + + Vector 57 Occ=0.000000D+00 E= 5.511947D-01 Symmetry=a' + MO Center= 2.9D-01, 7.2D-03, 2.1D-11, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 19.653416 2 C s 78 9.831096 3 C s + 123 9.831096 4 C s 77 8.302395 3 C pz + 122 -8.302395 4 C pz 30 7.285726 2 C px + 157 -5.881394 5 H s 176 -5.881394 6 H s + 33 -5.621688 2 C s 195 -5.248411 7 H s + + Vector 58 Occ=0.000000D+00 E= 5.712682D-01 Symmetry=a" + MO Center= 4.5D-01, -3.4D-01, 2.6D-12, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.472894 2 C dxz 32 4.100075 2 C pz + 74 -4.085998 3 C s 119 4.085998 4 C s + 233 -3.487716 9 H s 252 3.487716 10 H s + 195 -2.991173 7 H s 214 2.991173 8 H s + 77 2.544384 3 C pz 122 2.544384 4 C pz + + Vector 59 Occ=0.000000D+00 E= 5.742925D-01 Symmetry=a' + MO Center= 4.8D-01, 1.8D-01, -6.8D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.659109 2 C s 33 -8.134861 2 C s + 78 7.331849 3 C s 123 7.331849 4 C s + 195 -5.556528 7 H s 214 -5.556528 8 H s + 75 3.937272 3 C px 120 3.937272 4 C px + 3 -3.012391 1 H s 77 2.247188 3 C pz + + Vector 60 Occ=0.000000D+00 E= 5.837468D-01 Symmetry=a' + MO Center= 1.9D-01, -1.4D-01, -3.7D-11, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.589154 2 C s 75 4.382227 3 C px + 120 4.382227 4 C px 233 -4.245096 9 H s + 252 -4.245096 10 H s 78 3.399402 3 C s + 123 3.399402 4 C s 54 2.567219 2 C dzz + 158 -2.478354 5 H s 177 -2.478354 6 H s + + Vector 61 Occ=0.000000D+00 E= 5.891406D-01 Symmetry=a" + MO Center= 3.1D-01, 7.6D-02, 3.3D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 14.594290 3 C s 123 -14.594290 4 C s + 74 6.520304 3 C s 119 -6.520304 4 C s + 233 -4.948927 9 H s 252 4.948927 10 H s + 195 -4.791862 7 H s 214 4.791862 8 H s + 32 3.737640 2 C pz 77 3.741652 3 C pz + + Vector 62 Occ=0.000000D+00 E= 5.969092D-01 Symmetry=a" + MO Center= 8.6D-01, -1.7D-01, 5.5D-12, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 3.882544 7 H s 214 -3.882544 8 H s + 233 -2.914796 9 H s 252 2.914796 10 H s + 196 -2.646600 7 H s 215 2.646600 8 H s + 234 2.559014 9 H s 253 -2.559014 10 H s + 74 -1.990323 3 C s 119 1.990323 4 C s + + Vector 63 Occ=0.000000D+00 E= 6.156145D-01 Symmetry=a' + MO Center= -1.9D-01, 2.8D-01, -9.4D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.693309 2 C s 78 -3.796901 3 C s + 123 -3.796901 4 C s 74 -3.602693 3 C s + 119 -3.602693 4 C s 3 2.762919 1 H s + 34 2.678641 2 C px 30 2.106837 2 C px + 77 1.798876 3 C pz 122 -1.798876 4 C pz + + Vector 64 Occ=0.000000D+00 E= 6.343320D-01 Symmetry=a" + MO Center= 2.9D-01, 7.3D-02, 2.2D-12, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 23.793142 3 C s 123 -23.793142 4 C s + 74 14.808405 3 C s 119 -14.808405 4 C s + 233 -6.820059 9 H s 252 6.820059 10 H s + 36 -6.714528 2 C pz 32 -6.537069 2 C pz + 195 -5.601095 7 H s 214 5.601095 8 H s + + Vector 65 Occ=0.000000D+00 E= 6.368927D-01 Symmetry=a' + MO Center= 6.1D-02, 2.8D-02, -4.0D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 33.147188 2 C s 78 -22.439138 3 C s + 123 -22.439138 4 C s 29 15.667709 2 C s + 74 -12.169036 3 C s 119 -12.169036 4 C s + 157 6.266374 5 H s 176 6.266374 6 H s + 34 6.097318 2 C px 75 4.294934 3 C px + + Vector 66 Occ=0.000000D+00 E= 6.606515D-01 Symmetry=a" + MO Center= -1.0D-01, -2.1D-01, -2.2D-13, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 11.364589 3 C s 123 -11.364589 4 C s + 233 -4.332210 9 H s 252 4.332210 10 H s + 74 3.993928 3 C s 119 -3.993928 4 C s + 36 -3.920911 2 C pz 51 2.773019 2 C dxz + 76 -2.229967 3 C py 121 2.229967 4 C py + + Vector 67 Occ=0.000000D+00 E= 6.661239D-01 Symmetry=a' + MO Center= -9.9D-02, -5.3D-02, 1.0D-11, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 11.180733 2 C s 29 8.838850 2 C s + 78 -8.143723 3 C s 123 -8.143723 4 C s + 74 -6.052618 3 C s 119 -6.052618 4 C s + 30 4.748646 2 C px 99 -2.593433 3 C dzz + 144 -2.593433 4 C dzz 233 2.372359 9 H s + + Vector 68 Occ=0.000000D+00 E= 6.779026D-01 Symmetry=a" + MO Center= -1.9D-01, 7.9D-02, -1.1D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 16.690739 3 C s 123 -16.690739 4 C s + 32 -13.810938 2 C pz 74 12.305946 3 C s + 119 -12.305946 4 C s 36 -7.391586 2 C pz + 77 -7.123231 3 C pz 122 -7.123231 4 C pz + 81 -4.764172 3 C pz 126 -4.764172 4 C pz + + Vector 69 Occ=0.000000D+00 E= 6.823126D-01 Symmetry=a' + MO Center= -3.1D-01, -1.8D-01, -2.5D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.153770 2 C s 74 -5.412600 3 C s + 119 -5.412600 4 C s 33 -4.345424 2 C s + 54 3.624501 2 C dzz 75 3.619715 3 C px + 120 3.619715 4 C px 78 2.948909 3 C s + 123 2.948909 4 C s 49 -2.438766 2 C dxx + + Vector 70 Occ=0.000000D+00 E= 7.220021D-01 Symmetry=a' + MO Center= -3.3D-02, -5.1D-02, 1.5D-13, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.393786 2 C s 74 -7.512961 3 C s + 119 -7.512961 4 C s 30 4.651342 2 C px + 54 3.836606 2 C dzz 31 3.359009 2 C py + 77 3.045065 3 C pz 122 -3.045065 4 C pz + 78 -2.394385 3 C s 123 -2.394385 4 C s + + Vector 71 Occ=0.000000D+00 E= 7.356237D-01 Symmetry=a" + MO Center= 3.9D-01, -6.8D-03, 1.6D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 21.831676 2 C pz 74 -17.406587 3 C s + 119 17.406587 4 C s 51 10.647733 2 C dxz + 77 10.239184 3 C pz 122 10.239184 4 C pz + 96 -7.408323 3 C dxz 141 -7.408323 4 C dxz + 75 6.178425 3 C px 120 -6.178425 4 C px + + Vector 72 Occ=0.000000D+00 E= 7.790774D-01 Symmetry=a' + MO Center= 3.5D-01, 5.2D-02, -8.3D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 15.108714 2 C s 74 -7.915208 3 C s + 119 -7.915208 4 C s 77 6.780214 3 C pz + 122 -6.780214 4 C pz 30 5.895116 2 C px + 49 4.194031 2 C dxx 75 -3.916163 3 C px + 120 -3.916163 4 C px 3 -3.732042 1 H s + + Vector 73 Occ=0.000000D+00 E= 8.050821D-01 Symmetry=a' + MO Center= 2.1D-02, -1.4D-01, 2.0D-14, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 16.348597 2 C s 98 7.657668 3 C dyz + 143 -7.657668 4 C dyz 3 -5.571410 1 H s + 74 -4.653248 3 C s 119 -4.653248 4 C s + 75 3.712917 3 C px 120 3.712917 4 C px + 50 3.569723 2 C dxy 77 3.442940 3 C pz + + Vector 74 Occ=0.000000D+00 E= 8.090351D-01 Symmetry=a" + MO Center= -1.0D-01, 5.0D-02, -3.4D-13, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.353166 2 C pz 74 -5.853886 3 C s + 119 5.853886 4 C s 76 -4.370514 3 C py + 121 4.370514 4 C py 233 -3.272312 9 H s + 252 3.272312 10 H s 157 2.645140 5 H s + 176 -2.645140 6 H s 75 2.575365 3 C px + + Vector 75 Occ=0.000000D+00 E= 8.310670D-01 Symmetry=a' + MO Center= 1.1D-01, -2.0D-01, 2.3D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 17.441415 2 C s 74 -8.560516 3 C s + 119 -8.560516 4 C s 54 7.725333 2 C dzz + 33 -5.105412 2 C s 96 -4.934810 3 C dxz + 141 4.934810 4 C dxz 75 4.457794 3 C px + 120 4.457794 4 C px 77 4.310320 3 C pz + + Vector 76 Occ=0.000000D+00 E= 8.486160D-01 Symmetry=a' + MO Center= -3.2D-01, 3.6D-02, 1.6D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 30.744348 2 C s 33 -12.197842 2 C s + 74 -11.517231 3 C s 119 -11.517231 4 C s + 78 9.488572 3 C s 123 9.488572 4 C s + 3 -8.293037 1 H s 77 8.237638 3 C pz + 122 -8.237638 4 C pz 34 -7.441903 2 C px + + Vector 77 Occ=0.000000D+00 E= 8.549043D-01 Symmetry=a" + MO Center= 4.5D-01, 9.4D-02, -1.6D-11, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 10.474607 3 C s 119 -10.474607 4 C s + 51 -8.687468 2 C dxz 78 5.397275 3 C s + 123 -5.397275 4 C s 32 -4.728232 2 C pz + 53 -4.706741 2 C dyz 77 -4.587652 3 C pz + 122 -4.587652 4 C pz 94 -4.552056 3 C dxx + + Vector 78 Occ=0.000000D+00 E= 8.677644D-01 Symmetry=a" + MO Center= 5.1D-02, -5.4D-03, 1.6D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 29.559534 2 C pz 74 -29.586860 3 C s + 119 29.586860 4 C s 51 18.077647 2 C dxz + 77 16.349562 3 C pz 122 16.349562 4 C pz + 75 12.205169 3 C px 120 -12.205169 4 C px + 96 -5.352920 3 C dxz 141 -5.352920 4 C dxz + + Vector 79 Occ=0.000000D+00 E= 8.737418D-01 Symmetry=a" + MO Center= 3.1D-01, -1.3D-01, -3.3D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 5.834768 3 C dyz 143 5.834768 4 C dyz + 233 -3.841603 9 H s 252 3.841603 10 H s + 157 3.391104 5 H s 176 -3.391104 6 H s + 74 -3.272734 3 C s 119 3.272734 4 C s + 78 2.988201 3 C s 123 -2.988201 4 C s + + Vector 80 Occ=0.000000D+00 E= 8.755133D-01 Symmetry=a' + MO Center= -1.4D-01, -2.0D-02, -2.2D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 13.724599 2 C px 29 7.974416 2 C s + 74 -6.714018 3 C s 119 -6.714018 4 C s + 49 5.807959 2 C dxx 99 -5.141517 3 C dzz + 144 -5.141517 4 C dzz 33 -5.089462 2 C s + 3 4.732259 1 H s 76 4.261627 3 C py + + Vector 81 Occ=0.000000D+00 E= 9.111332D-01 Symmetry=a' + MO Center= -2.0D-01, 3.4D-02, 1.5D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 52.239068 2 C s 74 -30.696148 3 C s + 119 -30.696148 4 C s 30 21.401349 2 C px + 77 15.582527 3 C pz 122 -15.582527 4 C pz + 54 14.889358 2 C dzz 75 10.537744 3 C px + 120 10.537744 4 C px 33 6.274081 2 C s + + Vector 82 Occ=0.000000D+00 E= 9.242556D-01 Symmetry=a" + MO Center= 4.1D-01, 2.1D-01, 2.1D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 7.329726 3 C pz 122 7.329726 4 C pz + 51 7.090598 2 C dxz 74 -5.257210 3 C s + 119 5.257210 4 C s 32 3.504909 2 C pz + 95 3.175467 3 C dxy 140 -3.175467 4 C dxy + 157 -3.154196 5 H s 176 3.154196 6 H s + + Vector 83 Occ=0.000000D+00 E= 9.510799D-01 Symmetry=a" + MO Center= -5.2D-03, -2.8D-01, 2.9D-13, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 12.865451 2 C pz 77 9.194495 3 C pz + 122 9.194495 4 C pz 74 -8.925672 3 C s + 119 8.925672 4 C s 78 8.084811 3 C s + 123 -8.084811 4 C s 51 7.540307 2 C dxz + 76 -5.997683 3 C py 121 5.997683 4 C py + + Vector 84 Occ=0.000000D+00 E= 9.624246D-01 Symmetry=a' + MO Center= -5.6D-01, -6.8D-02, -9.2D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 12.642761 2 C s 29 11.847464 2 C s + 78 -7.805062 3 C s 123 -7.805062 4 C s + 74 -6.881381 3 C s 119 -6.881381 4 C s + 3 -6.706467 1 H s 157 6.225106 5 H s + 176 6.225106 6 H s 31 -4.624413 2 C py + + Vector 85 Occ=0.000000D+00 E= 9.744457D-01 Symmetry=a" + MO Center= 1.2D-01, 2.2D-01, 2.6D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 11.329163 3 C s 119 -11.329163 4 C s + 53 7.337662 2 C dyz 32 -7.099915 2 C pz + 95 6.553900 3 C dxy 140 -6.553900 4 C dxy + 78 6.514874 3 C s 123 -6.514874 4 C s + 51 -5.236276 2 C dxz 195 -4.765357 7 H s + + Vector 86 Occ=0.000000D+00 E= 9.832367D-01 Symmetry=a' + MO Center= 2.4D-01, 2.0D-01, -1.6D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.538975 2 C s 195 -4.837304 7 H s + 214 -4.837304 8 H s 74 -4.765413 3 C s + 119 -4.765413 4 C s 33 4.221234 2 C s + 75 3.841634 3 C px 120 3.841634 4 C px + 31 3.392921 2 C py 54 3.341432 2 C dzz + + Vector 87 Occ=0.000000D+00 E= 9.930671D-01 Symmetry=a' + MO Center= 1.2D-01, -1.1D-01, 5.8D-12, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 59.502621 2 C s 74 -38.257019 3 C s + 119 -38.257019 4 C s 30 18.273630 2 C px + 77 15.485756 3 C pz 122 -15.485756 4 C pz + 54 14.810248 2 C dzz 75 8.485139 3 C px + 120 8.485139 4 C px 50 -6.580179 2 C dxy + + Vector 88 Occ=0.000000D+00 E= 1.000965D+00 Symmetry=a" + MO Center= 1.3D-02, -2.6D-01, 2.3D-11, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -24.456686 3 C s 119 24.456686 4 C s + 32 23.093604 2 C pz 77 14.071576 3 C pz + 122 14.071576 4 C pz 51 11.174713 2 C dxz + 53 6.149858 2 C dyz 98 5.757239 3 C dyz + 143 5.757239 4 C dyz 233 4.369766 9 H s + + Vector 89 Occ=0.000000D+00 E= 1.035085D+00 Symmetry=a' + MO Center= 1.5D-01, 3.5D-02, 1.1D-12, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -15.572975 3 C s 123 -15.572975 4 C s + 33 14.853527 2 C s 74 -13.141676 3 C s + 119 -13.141676 4 C s 29 -9.568095 2 C s + 157 6.413877 5 H s 176 6.413877 6 H s + 195 6.228066 7 H s 214 6.228066 8 H s + + Vector 90 Occ=0.000000D+00 E= 1.044437D+00 Symmetry=a" + MO Center= 3.3D-01, 1.4D-01, -1.3D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 18.505744 3 C s 123 -18.505744 4 C s + 32 15.570180 2 C pz 77 13.761546 3 C pz + 122 13.761546 4 C pz 157 -7.841371 5 H s + 176 7.841371 6 H s 233 -7.730720 9 H s + 252 7.730720 10 H s 75 7.549788 3 C px + + Vector 91 Occ=0.000000D+00 E= 1.048225D+00 Symmetry=a' + MO Center= -6.5D-02, 2.3D-02, 1.0D-10, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 97.435409 2 C s 74 -41.750733 3 C s + 119 -41.750733 4 C s 77 32.077800 3 C pz + 122 -32.077800 4 C pz 30 30.281394 2 C px + 75 22.631584 3 C px 120 22.631584 4 C px + 54 21.915153 2 C dzz 96 -13.545833 3 C dxz + + Vector 92 Occ=0.000000D+00 E= 1.122533D+00 Symmetry=a' + MO Center= -6.2D-01, -1.3D-01, -2.3D-11, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 45.145883 2 C s 74 -22.171660 3 C s + 119 -22.171660 4 C s 77 11.526944 3 C pz + 122 -11.526944 4 C pz 75 10.368527 3 C px + 120 10.368527 4 C px 54 8.307902 2 C dzz + 50 6.266025 2 C dxy 33 5.971254 2 C s + + Vector 93 Occ=0.000000D+00 E= 1.131895D+00 Symmetry=a" + MO Center= -1.0D-01, 1.4D-01, 1.4D-11, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 12.257251 2 C pz 51 -11.129235 2 C dxz + 75 7.846490 3 C px 120 -7.846490 4 C px + 96 -5.013909 3 C dxz 141 -5.013909 4 C dxz + 53 -4.544053 2 C dyz 13 -4.175971 1 H pz + 94 -4.168507 3 C dxx 139 4.168507 4 C dxx + + Vector 94 Occ=0.000000D+00 E= 1.217029D+00 Symmetry=a' + MO Center= -1.1D-01, 5.6D-02, -7.5D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 15.282920 2 C px 29 14.782928 2 C s + 54 -13.065077 2 C dzz 77 11.044010 3 C pz + 122 -11.044010 4 C pz 49 9.384909 2 C dxx + 75 -8.655770 3 C px 120 -8.655770 4 C px + 99 -5.942050 3 C dzz 144 -5.942050 4 C dzz + + Vector 95 Occ=0.000000D+00 E= 1.229182D+00 Symmetry=a" + MO Center= 2.8D-01, -2.6D-01, 1.4D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 78.219864 2 C pz 74 -72.030521 3 C s + 119 72.030521 4 C s 77 42.775690 3 C pz + 122 42.775690 4 C pz 51 29.838990 2 C dxz + 75 22.098203 3 C px 120 -22.098203 4 C px + 99 -12.380109 3 C dzz 144 12.380109 4 C dzz + + Vector 96 Occ=0.000000D+00 E= 1.242826D+00 Symmetry=a" + MO Center= -2.9D-01, 1.8D-01, -7.7D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 81.881269 2 C pz 74 -72.945770 3 C s + 119 72.945770 4 C s 51 47.640304 2 C dxz + 77 40.478106 3 C pz 122 40.478106 4 C pz + 75 20.881438 3 C px 120 -20.881438 4 C px + 96 -12.804318 3 C dxz 141 -12.804318 4 C dxz + + Vector 97 Occ=0.000000D+00 E= 1.294207D+00 Symmetry=a' + MO Center= -7.1D-01, 9.0D-02, -4.1D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 19.811532 2 C s 33 16.711358 2 C s + 78 -6.736155 3 C s 123 -6.736155 4 C s + 75 5.069938 3 C px 120 5.069938 4 C px + 49 -4.791401 2 C dxx 52 -4.697572 2 C dyy + 25 -3.513431 2 C s 34 3.166096 2 C px + + Vector 98 Occ=0.000000D+00 E= 1.378080D+00 Symmetry=a' + MO Center= 2.1D-01, 1.6D-02, 1.3D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.039723 2 C s 54 7.288867 2 C dzz + 75 5.927806 3 C px 120 5.927806 4 C px + 94 -5.628811 3 C dxx 139 -5.628811 4 C dxx + 77 3.895271 3 C pz 122 -3.895271 4 C pz + 99 -3.705144 3 C dzz 144 -3.705144 4 C dzz + + Vector 99 Occ=0.000000D+00 E= 1.388110D+00 Symmetry=a" + MO Center= 1.1D-01, 5.6D-02, -1.5D-11, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 19.835704 2 C pz 77 12.760465 3 C pz + 122 12.760465 4 C pz 51 8.809839 2 C dxz + 78 6.999442 3 C s 123 -6.999442 4 C s + 99 -6.758971 3 C dzz 144 6.758971 4 C dzz + 75 6.620507 3 C px 120 -6.620507 4 C px + + Vector 100 Occ=0.000000D+00 E= 1.540750D+00 Symmetry=a' + MO Center= -1.5D-01, -2.8D-02, 2.2D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.914314 3 C dyz 143 -2.914314 4 C dyz + 29 2.081144 2 C s 31 2.061868 2 C py + 96 1.537028 3 C dxz 141 -1.537028 4 C dxz + 34 1.320752 2 C px 195 -1.313300 7 H s + 214 -1.313300 8 H s 30 1.284397 2 C px + + Vector 101 Occ=0.000000D+00 E= 1.551817D+00 Symmetry=a' + MO Center= 2.3D-01, 2.7D-02, -4.6D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.797127 2 C s 30 4.103481 2 C px + 77 3.285062 3 C pz 122 -3.285062 4 C pz + 97 -2.179931 3 C dyy 142 -2.179931 4 C dyy + 99 -2.023569 3 C dzz 144 -2.023569 4 C dzz + 31 -1.962177 2 C py 3 -1.927851 1 H s + + Vector 102 Occ=0.000000D+00 E= 1.566940D+00 Symmetry=a" + MO Center= 1.3D-01, -4.6D-03, -1.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 16.743148 2 C pz 74 -15.416558 3 C s + 119 15.416558 4 C s 51 10.575463 2 C dxz + 77 8.774073 3 C pz 122 8.774073 4 C pz + 75 4.991355 3 C px 120 -4.991355 4 C px + 96 -3.096177 3 C dxz 141 -3.096177 4 C dxz + + Vector 103 Occ=0.000000D+00 E= 1.631268D+00 Symmetry=a' + MO Center= -4.2D-01, -3.6D-02, 1.8D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.871821 2 C s 30 4.019687 2 C px + 74 -3.694652 3 C s 119 -3.694652 4 C s + 50 -2.967585 2 C dxy 77 2.434171 3 C pz + 122 -2.434171 4 C pz 98 -2.160951 3 C dyz + 143 2.160951 4 C dyz 49 2.043725 2 C dxx + + Vector 104 Occ=0.000000D+00 E= 1.636860D+00 Symmetry=a" + MO Center= -4.6D-02, -6.8D-02, -2.1D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 10.625255 2 C pz 77 6.804411 3 C pz + 122 6.804411 4 C pz 74 -5.459563 3 C s + 119 5.459563 4 C s 75 4.043274 3 C px + 120 -4.043274 4 C px 95 3.859520 3 C dxy + 140 -3.859520 4 C dxy 94 -2.635901 3 C dxx + + Vector 105 Occ=0.000000D+00 E= 1.668019D+00 Symmetry=a" + MO Center= -1.5D-01, 4.7D-02, 2.7D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 3.465215 7 H s 214 -3.465215 8 H s + 78 -3.141070 3 C s 123 3.141070 4 C s + 77 -2.613494 3 C pz 122 -2.613494 4 C pz + 51 -2.418464 2 C dxz 98 -2.111561 3 C dyz + 143 -2.111561 4 C dyz 75 -1.452533 3 C px + + Vector 106 Occ=0.000000D+00 E= 1.708979D+00 Symmetry=a" + MO Center= -8.2D-02, -8.5D-02, -4.6D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.080824 3 C s 119 -6.080824 4 C s + 51 -5.081333 2 C dxz 32 -4.959614 2 C pz + 233 -3.249837 9 H s 252 3.249837 10 H s + 53 -2.105278 2 C dyz 77 -2.046936 3 C pz + 122 -2.046936 4 C pz 76 -1.761516 3 C py + + Vector 107 Occ=0.000000D+00 E= 1.739959D+00 Symmetry=a' + MO Center= -1.8D-02, -1.3D-01, 2.4D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 25.329147 2 C s 33 -10.040359 2 C s + 77 8.514334 3 C pz 122 -8.514334 4 C pz + 54 8.031693 2 C dzz 78 7.758687 3 C s + 123 7.758687 4 C s 74 -6.565669 3 C s + 119 -6.565669 4 C s 75 5.773579 3 C px + + Vector 108 Occ=0.000000D+00 E= 1.780192D+00 Symmetry=a' + MO Center= 2.2D-01, -2.0D-02, 2.1D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.602524 2 C s 54 4.708179 2 C dzz + 77 4.453513 3 C pz 122 -4.453513 4 C pz + 30 3.816315 2 C px 75 3.195157 3 C px + 120 3.195157 4 C px 74 -3.163519 3 C s + 119 -3.163519 4 C s 76 -2.679224 3 C py + + Vector 109 Occ=0.000000D+00 E= 1.817061D+00 Symmetry=a' + MO Center= 3.2D-01, -7.3D-02, 3.1D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.071466 2 C s 33 -6.933362 2 C s + 30 6.463236 2 C px 77 5.054728 3 C pz + 122 -5.054728 4 C pz 74 -5.026132 3 C s + 119 -5.026132 4 C s 78 4.903049 3 C s + 123 4.903049 4 C s 54 3.699355 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 1.828358D+00 Symmetry=a' + MO Center= 1.1D-01, 2.4D-01, -1.9D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 22.476645 2 C s 74 -10.422102 3 C s + 119 -10.422102 4 C s 77 6.576655 3 C pz + 122 -6.576655 4 C pz 30 5.884750 2 C px + 33 -5.901403 2 C s 75 5.788434 3 C px + 120 5.788434 4 C px 54 5.629568 2 C dzz + + Vector 111 Occ=0.000000D+00 E= 1.842315D+00 Symmetry=a" + MO Center= 3.9D-01, 8.0D-02, 4.5D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.788335 3 C s 119 -7.788335 4 C s + 32 -6.444466 2 C pz 51 -5.534796 2 C dxz + 77 -5.231170 3 C pz 122 -5.231170 4 C pz + 78 4.496120 3 C s 123 -4.496120 4 C s + 233 -2.360138 9 H s 252 2.360138 10 H s + + Vector 112 Occ=0.000000D+00 E= 1.859652D+00 Symmetry=a' + MO Center= -2.5D-01, -3.6D-02, 6.6D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.827910 2 C s 3 -5.969295 1 H s + 30 -5.728434 2 C px 34 -3.327668 2 C px + 2 -3.053277 1 H s 74 -2.633103 3 C s + 119 -2.633103 4 C s 11 -2.540751 1 H px + 4 -2.187928 1 H s 49 -1.703942 2 C dxx + + Vector 113 Occ=0.000000D+00 E= 1.872743D+00 Symmetry=a" + MO Center= 3.4D-01, -3.9D-02, -1.2D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.519405 2 C dxz 77 3.580424 3 C pz + 122 3.580424 4 C pz 75 -3.307153 3 C px + 120 3.307153 4 C px 74 -2.783542 3 C s + 119 2.783542 4 C s 78 -2.726322 3 C s + 123 2.726322 4 C s 195 2.580504 7 H s + + Vector 114 Occ=0.000000D+00 E= 1.876929D+00 Symmetry=a" + MO Center= 6.1D-02, -1.2D-01, -1.3D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -13.852135 3 C s 119 13.852135 4 C s + 32 12.879537 2 C pz 51 9.428953 2 C dxz + 77 9.128578 3 C pz 122 9.128578 4 C pz + 78 -6.224541 3 C s 123 6.224541 4 C s + 233 2.529069 9 H s 252 -2.529069 10 H s + + Vector 115 Occ=0.000000D+00 E= 1.968899D+00 Symmetry=a' + MO Center= 2.3D-01, -1.1D-01, 3.4D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.947422 2 C s 78 -3.425061 3 C s + 123 -3.425061 4 C s 74 -2.497435 3 C s + 119 -2.497435 4 C s 76 -2.449061 3 C py + 121 -2.449061 4 C py 195 1.903954 7 H s + 214 1.903954 8 H s 29 1.775456 2 C s + + Vector 116 Occ=0.000000D+00 E= 1.986150D+00 Symmetry=a" + MO Center= 4.4D-03, 2.2D-01, -1.6D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.177066 2 C pz 77 3.409166 3 C pz + 122 3.409166 4 C pz 78 -2.980183 3 C s + 123 2.980183 4 C s 74 -2.458632 3 C s + 119 2.458632 4 C s 36 1.708561 2 C pz + 96 -1.666665 3 C dxz 141 -1.666665 4 C dxz + + Vector 117 Occ=0.000000D+00 E= 2.005912D+00 Symmetry=a' + MO Center= -8.3D-02, 2.4D-03, -1.5D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 11.704231 2 C s 30 5.162256 2 C px + 33 4.269576 2 C s 54 -3.324288 2 C dzz + 77 3.336756 3 C pz 122 -3.336756 4 C pz + 74 -2.651611 3 C s 119 -2.651611 4 C s + 78 -2.432867 3 C s 123 -2.432867 4 C s + + Vector 118 Occ=0.000000D+00 E= 2.042320D+00 Symmetry=a" + MO Center= -3.6D-01, -6.9D-03, -9.8D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 22.537025 2 C pz 77 14.407259 3 C pz + 122 14.407259 4 C pz 74 -13.248592 3 C s + 119 13.248592 4 C s 75 7.162999 3 C px + 120 -7.162999 4 C px 51 5.741163 2 C dxz + 78 4.734609 3 C s 123 -4.734609 4 C s + + Vector 119 Occ=0.000000D+00 E= 2.078485D+00 Symmetry=a' + MO Center= -3.0D-01, -5.1D-02, 3.7D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.714730 2 C s 30 3.630184 2 C px + 77 3.300555 3 C pz 122 -3.300555 4 C pz + 74 -3.227690 3 C s 119 -3.227690 4 C s + 3 2.459838 1 H s 2 1.536116 1 H s + 96 -1.517151 3 C dxz 141 1.517151 4 C dxz + + Vector 120 Occ=0.000000D+00 E= 2.124261D+00 Symmetry=a" + MO Center= 2.4D-01, -1.3D-01, 5.3D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.624771 2 C pz 78 5.031518 3 C s + 123 -5.031518 4 C s 77 4.427164 3 C pz + 122 4.427164 4 C pz 233 -3.997675 9 H s + 252 3.997675 10 H s 76 -3.334988 3 C py + 121 3.334988 4 C py 232 -2.867990 9 H s + + Vector 121 Occ=0.000000D+00 E= 2.189404D+00 Symmetry=a' + MO Center= -3.3D-01, 5.4D-02, -3.6D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.670794 2 C s 30 -4.240579 2 C px + 78 -4.038569 3 C s 123 -4.038569 4 C s + 29 3.843315 2 C s 3 -3.807043 1 H s + 2 -3.634023 1 H s 157 3.574756 5 H s + 176 3.574756 6 H s 156 2.883687 5 H s + + Vector 122 Occ=0.000000D+00 E= 2.224452D+00 Symmetry=a" + MO Center= 6.2D-02, -1.8D-01, -5.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.159398 2 C pz 74 -5.635260 3 C s + 119 5.635260 4 C s 77 4.138871 3 C pz + 122 4.138871 4 C pz 75 3.213424 3 C px + 120 -3.213424 4 C px 99 -2.566877 3 C dzz + 144 2.566877 4 C dzz 95 -1.683438 3 C dxy + + Vector 123 Occ=0.000000D+00 E= 2.240520D+00 Symmetry=a' + MO Center= 8.6D-02, -2.9D-02, 5.1D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.294649 3 C s 119 6.294649 4 C s + 29 -4.413529 2 C s 33 -3.179193 2 C s + 78 3.070132 3 C s 123 3.070132 4 C s + 233 -2.995054 9 H s 252 -2.995054 10 H s + 232 -2.406020 9 H s 251 -2.406020 10 H s + + Vector 124 Occ=0.000000D+00 E= 2.253365D+00 Symmetry=a" + MO Center= 4.7D-01, 9.9D-03, -3.8D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.600891 3 C s 119 -7.600891 4 C s + 78 4.422511 3 C s 123 -4.422511 4 C s + 32 -3.819122 2 C pz 195 -3.361067 7 H s + 214 3.361067 8 H s 194 -3.241165 7 H s + 213 3.241165 8 H s 94 1.857197 3 C dxx + + Vector 125 Occ=0.000000D+00 E= 2.386693D+00 Symmetry=a' + MO Center= -2.7D-01, -9.3D-02, -1.3D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.810960 2 C s 2 -4.567670 1 H s + 3 -4.083818 1 H s 54 -2.190146 2 C dzz + 49 2.148914 2 C dxx 75 -1.982024 3 C px + 120 -1.982024 4 C px 30 -1.850919 2 C px + 77 1.705609 3 C pz 122 -1.705609 4 C pz + + Vector 126 Occ=0.000000D+00 E= 2.386696D+00 Symmetry=a" + MO Center= 2.1D-01, 1.9D-01, 6.0D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.845167 2 C dxz 78 2.911935 3 C s + 123 -2.911935 4 C s 53 2.875920 2 C dyz + 98 2.779048 3 C dyz 143 2.779048 4 C dyz + 76 -2.582678 3 C py 121 2.582678 4 C py + 77 2.121732 3 C pz 122 2.121732 4 C pz + + Vector 127 Occ=0.000000D+00 E= 2.410107D+00 Symmetry=a' + MO Center= -1.3D-01, -2.3D-02, -1.2D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.752100 2 C s 2 -5.957882 1 H s + 3 -5.132819 1 H s 30 -4.254503 2 C px + 232 2.303419 9 H s 251 2.303419 10 H s + 33 2.253599 2 C s 76 2.202375 3 C py + 121 2.202375 4 C py 233 2.100683 9 H s + + Vector 128 Occ=0.000000D+00 E= 2.476687D+00 Symmetry=a" + MO Center= 3.0D-01, 1.7D-01, -8.0D-11, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 11.268511 3 C s 119 -11.268511 4 C s + 78 6.638004 3 C s 123 -6.638004 4 C s + 195 -5.418387 7 H s 214 5.418387 8 H s + 194 -5.293659 7 H s 213 5.293659 8 H s + 157 -4.506081 5 H s 176 4.506081 6 H s + + Vector 129 Occ=0.000000D+00 E= 2.481164D+00 Symmetry=a' + MO Center= 4.9D-01, 8.2D-03, 8.1D-11, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 20.019314 2 C s 77 9.583748 3 C pz + 122 -9.583748 4 C pz 78 8.948250 3 C s + 123 8.948250 4 C s 33 -8.622924 2 C s + 30 6.990345 2 C px 74 6.315387 3 C s + 119 6.315387 4 C s 75 5.446312 3 C px + + Vector 130 Occ=0.000000D+00 E= 2.518443D+00 Symmetry=a' + MO Center= 2.2D-01, -2.4D-02, -3.0D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.729123 2 C s 78 -3.913195 3 C s + 123 -3.913195 4 C s 76 -3.670153 3 C py + 121 -3.670153 4 C py 74 -3.591841 3 C s + 119 -3.591841 4 C s 232 -3.494574 9 H s + 251 -3.494574 10 H s 54 2.817101 2 C dzz + + Vector 131 Occ=0.000000D+00 E= 2.529831D+00 Symmetry=a" + MO Center= 4.5D-01, -3.7D-01, -1.2D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 8.241690 3 C s 123 -8.241690 4 C s + 233 -6.718941 9 H s 252 6.718941 10 H s + 74 6.046552 3 C s 119 -6.046552 4 C s + 232 -5.059374 9 H s 251 5.059374 10 H s + 195 -4.138361 7 H s 214 4.138361 8 H s + + Vector 132 Occ=0.000000D+00 E= 2.559674D+00 Symmetry=a" + MO Center= -9.8D-02, 1.2D-01, -2.7D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.927732 3 C s 119 -7.927732 4 C s + 156 -6.519703 5 H s 175 6.519703 6 H s + 157 -5.594283 5 H s 176 5.594283 6 H s + 32 -5.311332 2 C pz 75 -5.054822 3 C px + 120 5.054822 4 C px 95 -2.601884 3 C dxy + + Vector 133 Occ=0.000000D+00 E= 2.595833D+00 Symmetry=a" + MO Center= 3.4D-02, -9.4D-02, -7.3D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 3.717557 7 H s 213 -3.717557 8 H s + 95 -3.065751 3 C dxy 140 3.065751 4 C dxy + 75 -2.956530 3 C px 120 2.956530 4 C px + 74 2.747079 3 C s 119 -2.747079 4 C s + 232 -2.749942 9 H s 251 2.749942 10 H s + + Vector 134 Occ=0.000000D+00 E= 2.605221D+00 Symmetry=a' + MO Center= -1.2D-01, 1.1D-01, 4.1D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 5.148130 3 C px 120 5.148130 4 C px + 78 -3.811417 3 C s 123 -3.811417 4 C s + 33 3.703640 2 C s 157 3.669554 5 H s + 176 3.669554 6 H s 194 -3.500952 7 H s + 213 -3.500952 8 H s 156 3.334434 5 H s + + Vector 135 Occ=0.000000D+00 E= 2.643508D+00 Symmetry=a' + MO Center= -4.0D-02, 1.6D-02, 7.4D-13, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.323068 2 C s 2 -6.635530 1 H s + 75 5.294445 3 C px 120 5.294445 4 C px + 30 -4.815123 2 C px 156 4.455158 5 H s + 175 4.455158 6 H s 3 -4.011103 1 H s + 194 -2.525819 7 H s 213 -2.525819 8 H s + + Vector 136 Occ=0.000000D+00 E= 2.674734D+00 Symmetry=a' + MO Center= -5.2D-01, -1.7D-01, 8.5D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 10.421583 2 C s 77 4.444484 3 C pz + 122 -4.444484 4 C pz 33 -3.259145 2 C s + 2 -3.219061 1 H s 157 -2.531473 5 H s + 176 -2.531473 6 H s 156 -2.508593 5 H s + 175 -2.508593 6 H s 78 2.299322 3 C s + + Vector 137 Occ=0.000000D+00 E= 2.692993D+00 Symmetry=a' + MO Center= 2.2D-01, -3.5D-01, -2.9D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 17.791638 2 C s 75 5.430118 3 C px + 120 5.430118 4 C px 232 -5.436359 9 H s + 251 -5.436359 10 H s 76 -4.856729 3 C py + 121 -4.856729 4 C py 74 -4.711505 3 C s + 119 -4.711505 4 C s 77 4.480544 3 C pz + + Vector 138 Occ=0.000000D+00 E= 2.722602D+00 Symmetry=a" + MO Center= 5.3D-01, 1.7D-01, -1.5D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.891477 2 C pz 75 5.206543 3 C px + 120 -5.206543 4 C px 74 -4.887483 3 C s + 119 4.887483 4 C s 194 -3.906281 7 H s + 213 3.906281 8 H s 76 3.613227 3 C py + 121 -3.613227 4 C py 77 2.638590 3 C pz + + Vector 139 Occ=0.000000D+00 E= 2.750804D+00 Symmetry=a' + MO Center= -3.0D-01, 9.0D-02, -1.9D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -5.811074 3 C s 119 -5.811074 4 C s + 2 5.542545 1 H s 75 5.294856 3 C px + 120 5.294856 4 C px 54 5.134029 2 C dzz + 3 4.620220 1 H s 156 4.314644 5 H s + 175 4.314644 6 H s 49 -3.705623 2 C dxx + + Vector 140 Occ=0.000000D+00 E= 2.761898D+00 Symmetry=a" + MO Center= -8.7D-02, 5.8D-02, 2.1D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 12.040196 2 C pz 74 -12.011869 3 C s + 119 12.011869 4 C s 77 9.683077 3 C pz + 122 9.683077 4 C pz 51 6.707615 2 C dxz + 156 -3.646256 5 H s 175 3.646256 6 H s + 78 -3.102474 3 C s 123 3.102474 4 C s + + Vector 141 Occ=0.000000D+00 E= 2.768944D+00 Symmetry=a' + MO Center= 4.8D-02, 5.2D-02, -4.0D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 21.155546 2 C s 75 7.806119 3 C px + 120 7.806119 4 C px 77 6.027482 3 C pz + 122 -6.027482 4 C pz 74 -5.916700 3 C s + 119 -5.916700 4 C s 54 5.264689 2 C dzz + 194 -3.685275 7 H s 213 -3.685275 8 H s + + Vector 142 Occ=0.000000D+00 E= 2.841658D+00 Symmetry=a" + MO Center= 4.1D-02, 2.2D-01, 1.6D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 14.403361 3 C s 119 -14.403361 4 C s + 32 -11.318745 2 C pz 51 -4.199442 2 C dxz + 75 -3.376978 3 C px 120 3.376978 4 C px + 156 -3.202857 5 H s 175 3.202857 6 H s + 77 -2.303158 3 C pz 122 -2.303158 4 C pz + + Vector 143 Occ=0.000000D+00 E= 2.863533D+00 Symmetry=a" + MO Center= -1.7D-02, -2.6D-01, 4.4D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 16.649352 3 C s 119 -16.649352 4 C s + 32 -8.538169 2 C pz 51 -5.881944 2 C dxz + 232 -5.022721 9 H s 251 5.022721 10 H s + 78 4.030799 3 C s 123 -4.030799 4 C s + 233 -3.551774 9 H s 252 3.551774 10 H s + + Vector 144 Occ=0.000000D+00 E= 2.888906D+00 Symmetry=a' + MO Center= 5.0D-03, 1.8D-01, -8.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 11.396979 2 C s 30 6.698077 2 C px + 77 5.802685 3 C pz 122 -5.802685 4 C pz + 54 5.276611 2 C dzz 33 -4.926146 2 C s + 75 4.440549 3 C px 120 4.440549 4 C px + 2 3.468524 1 H s 78 3.234150 3 C s + + Vector 145 Occ=0.000000D+00 E= 2.916235D+00 Symmetry=a' + MO Center= -1.1D-01, -5.6D-02, -1.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.469927 2 C s 77 3.114531 3 C pz + 122 -3.114531 4 C pz 33 -2.378365 2 C s + 54 1.858032 2 C dzz 74 -1.803700 3 C s + 119 -1.803700 4 C s 30 1.682953 2 C px + 156 -1.525284 5 H s 175 -1.525284 6 H s + + Vector 146 Occ=0.000000D+00 E= 2.970806D+00 Symmetry=a" + MO Center= 2.4D-01, -7.9D-03, 9.3D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 8.854775 3 C s 119 -8.854775 4 C s + 51 -4.370563 2 C dxz 78 4.213786 3 C s + 123 -4.213786 4 C s 75 3.200147 3 C px + 120 -3.200147 4 C px 232 -3.178347 9 H s + 251 3.178347 10 H s 194 -2.984562 7 H s + + Vector 147 Occ=0.000000D+00 E= 3.024172D+00 Symmetry=a' + MO Center= 2.2D-01, -1.1D-01, 1.3D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -2.834989 2 C s 50 -2.760795 2 C dxy + 2 2.646433 1 H s 76 2.280180 3 C py + 121 2.280180 4 C py 98 -2.085568 3 C dyz + 143 2.085568 4 C dyz 31 -2.046202 2 C py + 49 -1.689796 2 C dxx 33 -1.496081 2 C s + + Vector 148 Occ=0.000000D+00 E= 3.046989D+00 Symmetry=a" + MO Center= 3.4D-01, 8.7D-03, 3.4D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.812791 2 C dxz 74 -5.761409 3 C s + 119 5.761409 4 C s 32 2.947348 2 C pz + 194 2.694104 7 H s 213 -2.694104 8 H s + 75 -2.164334 3 C px 120 2.164334 4 C px + 76 -2.061066 3 C py 121 2.061066 4 C py + + Vector 149 Occ=0.000000D+00 E= 3.071152D+00 Symmetry=a" + MO Center= 1.1D-01, -1.5D-02, 1.1D-10, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 22.524367 2 C pz 74 -20.770370 3 C s + 119 20.770370 4 C s 77 14.093327 3 C pz + 122 14.093327 4 C pz 51 9.067530 2 C dxz + 75 5.220513 3 C px 120 -5.220513 4 C px + 96 -3.826409 3 C dxz 141 -3.826409 4 C dxz + + Vector 150 Occ=0.000000D+00 E= 3.072744D+00 Symmetry=a' + MO Center= -4.7D-01, -3.6D-02, -1.2D-10, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 25.365287 2 C s 74 -9.081650 3 C s + 77 9.041235 3 C pz 119 -9.081650 4 C s + 122 -9.041235 4 C pz 30 7.887016 2 C px + 2 -4.626736 1 H s 49 4.212332 2 C dxx + 156 -3.144082 5 H s 175 -3.144082 6 H s + + Vector 151 Occ=0.000000D+00 E= 3.090431D+00 Symmetry=a' + MO Center= 1.0D-01, -5.8D-02, 8.5D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.989123 2 C s 30 6.224502 2 C px + 77 5.509675 3 C pz 122 -5.509675 4 C pz + 74 -3.293921 3 C s 119 -3.293921 4 C s + 2 2.334748 1 H s 99 -2.144343 3 C dzz + 144 -2.144343 4 C dzz 156 -1.989634 5 H s + + Vector 152 Occ=0.000000D+00 E= 3.101449D+00 Symmetry=a" + MO Center= 1.6D-01, 2.6D-01, 6.4D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -10.505742 3 C s 119 10.505742 4 C s + 32 10.376290 2 C pz 77 7.452824 3 C pz + 122 7.452824 4 C pz 51 5.064154 2 C dxz + 99 -2.411395 3 C dzz 144 2.411395 4 C dzz + 78 -2.122669 3 C s 123 2.122669 4 C s + + Vector 153 Occ=0.000000D+00 E= 3.113033D+00 Symmetry=a' + MO Center= -6.0D-02, 9.2D-02, -1.1D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 16.041119 2 C s 30 8.501439 2 C px + 77 8.165320 3 C pz 122 -8.165320 4 C pz + 33 -6.039556 2 C s 78 4.145982 3 C s + 123 4.145982 4 C s 54 3.637751 2 C dzz + 194 -3.350771 7 H s 213 -3.350771 8 H s + + Vector 154 Occ=0.000000D+00 E= 3.159924D+00 Symmetry=a' + MO Center= 3.2D-01, 2.3D-01, -8.0D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.693147 2 C s 75 3.633616 3 C px + 120 3.633616 4 C px 54 1.903022 2 C dzz + 77 1.804917 3 C pz 122 -1.804917 4 C pz + 2 -1.543700 1 H s 94 -1.533108 3 C dxx + 139 -1.533108 4 C dxx 74 -1.472101 3 C s + + Vector 155 Occ=0.000000D+00 E= 3.174056D+00 Symmetry=a" + MO Center= 2.0D-01, -1.1D-01, 1.0D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 20.598050 2 C pz 74 -19.300888 3 C s + 119 19.300888 4 C s 51 9.738692 2 C dxz + 77 7.955574 3 C pz 122 7.955574 4 C pz + 75 5.937296 3 C px 120 -5.937296 4 C px + 96 -3.786368 3 C dxz 141 -3.786368 4 C dxz + + Vector 156 Occ=0.000000D+00 E= 3.188026D+00 Symmetry=a' + MO Center= 1.3D-01, -1.9D-01, -4.9D-11, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 32.643744 2 C s 30 12.269496 2 C px + 77 11.871190 3 C pz 122 -11.871190 4 C pz + 74 -9.275678 3 C s 119 -9.275678 4 C s + 54 6.844127 2 C dzz 75 6.659797 3 C px + 120 6.659797 4 C px 99 -3.780992 3 C dzz + + Vector 157 Occ=0.000000D+00 E= 3.193476D+00 Symmetry=a" + MO Center= 2.4D-01, -3.7D-01, 4.8D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.474974 3 C s 119 -6.474974 4 C s + 32 -4.294226 2 C pz 51 -3.772487 2 C dxz + 77 -2.868614 3 C pz 122 -2.868614 4 C pz + 194 -1.509317 7 H s 213 1.509317 8 H s + 98 -1.234983 3 C dyz 143 -1.234983 4 C dyz + + Vector 158 Occ=0.000000D+00 E= 3.214275D+00 Symmetry=a' + MO Center= 3.3D-02, -7.7D-02, 2.4D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 41.601138 2 C s 74 -13.085487 3 C s + 119 -13.085487 4 C s 77 12.667380 3 C pz + 122 -12.667380 4 C pz 30 9.971525 2 C px + 75 9.457728 3 C px 120 9.457728 4 C px + 54 8.977670 2 C dzz 96 -4.758553 3 C dxz + + Vector 159 Occ=0.000000D+00 E= 3.263894D+00 Symmetry=a' + MO Center= -9.3D-02, -7.3D-02, -6.4D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 16.612073 2 C s 74 -7.011380 3 C s + 119 -7.011380 4 C s 77 5.194508 3 C pz + 122 -5.194508 4 C pz 30 4.677762 2 C px + 54 4.005450 2 C dzz 75 3.720014 3 C px + 120 3.720014 4 C px 232 -2.061157 9 H s + + Vector 160 Occ=0.000000D+00 E= 3.269094D+00 Symmetry=a" + MO Center= -1.5D-01, 1.6D-02, 6.6D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 23.618866 2 C pz 74 -14.142123 3 C s + 119 14.142123 4 C s 51 13.535252 2 C dxz + 77 12.687809 3 C pz 122 12.687809 4 C pz + 75 6.017659 3 C px 120 -6.017659 4 C px + 96 -4.462406 3 C dxz 141 -4.462406 4 C dxz + + Vector 161 Occ=0.000000D+00 E= 3.302868D+00 Symmetry=a' + MO Center= -2.4D-01, 6.9D-02, -2.6D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.846729 2 C s 29 8.498020 2 C s + 74 7.309403 3 C s 119 7.309403 4 C s + 54 -3.177641 2 C dzz 78 -3.157049 3 C s + 123 -3.157049 4 C s 46 -2.715539 2 C dyy + 48 -2.507000 2 C dzz 43 -2.407370 2 C dxx + + Vector 162 Occ=0.000000D+00 E= 3.351594D+00 Symmetry=a" + MO Center= 4.9D-02, 3.7D-02, -9.1D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.583963 3 C s 123 -2.583963 4 C s + 53 2.094137 2 C dyz 99 1.797951 3 C dzz + 144 -1.797951 4 C dzz 76 -1.616949 3 C py + 121 1.616949 4 C py 91 1.387744 3 C dyy + 136 -1.387744 4 C dyy 36 -1.367610 2 C pz + + Vector 163 Occ=0.000000D+00 E= 3.380778D+00 Symmetry=a" + MO Center= -6.9D-02, 1.8D-02, 2.7D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 10.601359 3 C s 119 -10.601359 4 C s + 32 -9.616311 2 C pz 77 -5.337873 3 C pz + 122 -5.337873 4 C pz 51 -3.890061 2 C dxz + 78 3.698456 3 C s 123 -3.698456 4 C s + 75 -1.826256 3 C px 120 1.826256 4 C px + + Vector 164 Occ=0.000000D+00 E= 3.383514D+00 Symmetry=a' + MO Center= -2.1D-01, 2.0D-02, 6.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.188680 2 C s 74 -5.870848 3 C s + 119 -5.870848 4 C s 30 4.217349 2 C px + 75 3.877597 3 C px 120 3.877597 4 C px + 54 3.592739 2 C dzz 2 3.371459 1 H s + 77 3.291477 3 C pz 122 -3.291477 4 C pz + + Vector 165 Occ=0.000000D+00 E= 3.403307D+00 Symmetry=a" + MO Center= 8.5D-02, 4.1D-03, 1.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 13.022058 2 C pz 77 7.626493 3 C pz + 122 7.626493 4 C pz 51 6.558600 2 C dxz + 78 5.761815 3 C s 123 -5.761815 4 C s + 75 4.481883 3 C px 120 -4.481883 4 C px + 99 -4.054142 3 C dzz 144 4.054142 4 C dzz + + Vector 166 Occ=0.000000D+00 E= 3.434706D+00 Symmetry=a' + MO Center= 1.4D-01, 3.1D-02, 8.1D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.801341 2 C s 74 -5.384365 3 C s + 119 -5.384365 4 C s 33 5.038201 2 C s + 78 -3.393690 3 C s 123 -3.393690 4 C s + 54 -3.164301 2 C dzz 52 -2.347681 2 C dyy + 94 2.270515 3 C dxx 139 2.270515 4 C dxx + + Vector 167 Occ=0.000000D+00 E= 3.513251D+00 Symmetry=a" + MO Center= -1.9D-01, -1.3D-03, -1.7D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 14.793614 3 C s 119 -14.793614 4 C s + 32 -10.314791 2 C pz 51 -5.707167 2 C dxz + 77 -5.480267 3 C pz 122 -5.480267 4 C pz + 78 3.008647 3 C s 123 -3.008647 4 C s + 75 -2.179914 3 C px 120 2.179914 4 C px + + Vector 168 Occ=0.000000D+00 E= 3.545944D+00 Symmetry=a' + MO Center= 3.4D-01, -2.5D-02, -4.9D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.694044 2 C s 54 0.880747 2 C dzz + 3 -0.761304 1 H s 77 0.732843 3 C pz + 122 -0.732843 4 C pz 75 0.641485 3 C px + 120 0.641485 4 C px 74 -0.623047 3 C s + 119 -0.623047 4 C s 169 -0.564234 5 H dxy + + Vector 169 Occ=0.000000D+00 E= 3.555251D+00 Symmetry=a" + MO Center= 3.2D-01, -1.2D-01, 6.0D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.133556 3 C s 119 -7.133556 4 C s + 32 -6.240288 2 C pz 51 -3.719748 2 C dxz + 77 -3.455536 3 C pz 122 -3.455536 4 C pz + 75 -1.343588 3 C px 120 1.343588 4 C px + 78 0.910549 3 C s 123 -0.910549 4 C s + + Vector 170 Occ=0.000000D+00 E= 3.601784D+00 Symmetry=a" + MO Center= -6.8D-02, 2.0D-02, 1.0D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.057585 2 C pz 74 -3.796189 3 C s + 119 3.796189 4 C s 77 3.315613 3 C pz + 122 3.315613 4 C pz 53 -2.237969 2 C dyz + 95 -1.660501 3 C dxy 140 1.660501 4 C dxy + 75 1.628328 3 C px 120 -1.628328 4 C px + + Vector 171 Occ=0.000000D+00 E= 3.697618D+00 Symmetry=a' + MO Center= -2.3D-01, 7.1D-02, -5.8D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.858820 2 C s 74 -4.540488 3 C s + 119 -4.540488 4 C s 54 3.631584 2 C dzz + 75 2.339991 3 C px 120 2.339991 4 C px + 49 -1.694657 2 C dxx 96 -1.610309 3 C dxz + 141 1.610309 4 C dxz 33 1.441770 2 C s + + Vector 172 Occ=0.000000D+00 E= 3.738713D+00 Symmetry=a' + MO Center= -2.7D-01, 2.0D-03, -2.6D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.591270 2 C s 74 -4.737307 3 C s + 119 -4.737307 4 C s 54 4.072399 2 C dzz + 30 2.561263 2 C px 33 -2.470489 2 C s + 75 2.100261 3 C px 120 2.100261 4 C px + 77 1.989353 3 C pz 122 -1.989353 4 C pz + + Vector 173 Occ=0.000000D+00 E= 3.822077D+00 Symmetry=a' + MO Center= -8.3D-02, -2.0D-02, 4.6D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.487173 2 C s 74 -2.929412 3 C s + 119 -2.929412 4 C s 54 2.245191 2 C dzz + 75 1.427116 3 C px 120 1.427116 4 C px + 2 -1.374822 1 H s 43 1.355835 2 C dxx + 33 -1.330606 2 C s 77 1.240298 3 C pz + + Vector 174 Occ=0.000000D+00 E= 3.854393D+00 Symmetry=a" + MO Center= -5.2D-02, -9.2D-02, 8.0D-15, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.708573 2 C dyz 76 -1.344414 3 C py + 121 1.344414 4 C py 96 1.229935 3 C dxz + 141 1.229935 4 C dxz 232 -1.119603 9 H s + 251 1.119603 10 H s 59 -1.050030 2 C fxyz + 62 -0.965948 2 C fyyz 77 0.852534 3 C pz + + Vector 175 Occ=0.000000D+00 E= 3.986322D+00 Symmetry=a' + MO Center= 1.1D-01, 3.6D-02, -8.5D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 10.425448 2 C s 74 -4.291044 3 C s + 119 -4.291044 4 C s 75 3.243644 3 C px + 120 3.243644 4 C px 54 3.197418 2 C dzz + 77 2.060992 3 C pz 122 -2.060992 4 C pz + 2 -1.652412 1 H s 33 1.425435 2 C s + + Vector 176 Occ=0.000000D+00 E= 4.015048D+00 Symmetry=a" + MO Center= 2.8D-01, 1.6D-02, 8.3D-17, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.203759 2 C pz 77 2.354107 3 C pz + 122 2.354107 4 C pz 99 -1.226987 3 C dzz + 144 1.226987 4 C dzz 75 1.213272 3 C px + 96 -1.212736 3 C dxz 120 -1.213272 4 C px + 141 -1.212736 4 C dxz 74 -1.099740 3 C s + + Vector 177 Occ=0.000000D+00 E= 4.054428D+00 Symmetry=a' + MO Center= 6.1D-02, 3.3D-02, 2.0D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.915060 2 C px 54 -1.692234 2 C dzz + 75 -1.502165 3 C px 120 -1.502165 4 C px + 156 -1.380667 5 H s 175 -1.380667 6 H s + 74 1.317571 3 C s 119 1.317571 4 C s + 77 1.108981 3 C pz 122 -1.108981 4 C pz + + Vector 178 Occ=0.000000D+00 E= 4.096781D+00 Symmetry=a" + MO Center= 4.1D-01, -9.7D-02, 1.5D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 2.725638 3 C s 119 -2.725638 4 C s + 32 -2.381804 2 C pz 51 -2.267949 2 C dxz + 59 -1.673453 2 C fxyz 77 -1.035332 3 C pz + 122 -1.035332 4 C pz 233 -0.997976 9 H s + 252 0.997976 10 H s 195 0.976615 7 H s + + Vector 179 Occ=0.000000D+00 E= 4.130921D+00 Symmetry=a' + MO Center= 2.8D-01, -1.3D-01, -1.4D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.118067 2 C s 74 -2.094359 3 C s + 119 -2.094359 4 C s 63 -1.283768 2 C fyzz + 33 1.214119 2 C s 2 -1.072383 1 H s + 54 0.876205 2 C dzz 101 0.845643 3 C fxxy + 146 0.845643 4 C fxxy 106 0.808888 3 C fyyy + + Vector 180 Occ=0.000000D+00 E= 4.141818D+00 Symmetry=a" + MO Center= 6.2D-02, 8.7D-02, 4.5D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.932731 2 C pz 74 -2.785887 3 C s + 119 2.785887 4 C s 78 -2.643743 3 C s + 123 2.643743 4 C s 77 1.730633 3 C pz + 122 1.730633 4 C pz 233 1.371634 9 H s + 252 -1.371634 10 H s 36 1.134031 2 C pz + + Vector 181 Occ=0.000000D+00 E= 4.201980D+00 Symmetry=a' + MO Center= 5.0D-02, -1.7D-01, -5.7D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.478010 2 C s 76 2.789048 3 C py + 121 2.789048 4 C py 232 2.777072 9 H s + 251 2.777072 10 H s 33 -2.618364 2 C s + 194 -2.198891 7 H s 213 -2.198891 8 H s + 2 -2.125047 1 H s 3 -2.103615 1 H s + + Vector 182 Occ=0.000000D+00 E= 4.222324D+00 Symmetry=a' + MO Center= 2.7D-02, 5.0D-02, 4.1D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 3.426796 2 C s 157 2.340800 5 H s + 176 2.340800 6 H s 78 -2.192661 3 C s + 123 -2.192661 4 C s 29 2.021005 2 C s + 156 1.892397 5 H s 175 1.892397 6 H s + 74 -1.547162 3 C s 119 -1.547162 4 C s + + Vector 183 Occ=0.000000D+00 E= 4.273282D+00 Symmetry=a" + MO Center= -1.2D-01, -2.2D-02, -1.3D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.592658 2 C pz 74 -6.819426 3 C s + 119 6.819426 4 C s 51 5.676347 2 C dxz + 77 5.351498 3 C pz 122 5.351498 4 C pz + 76 -2.856622 3 C py 121 2.856622 4 C py + 194 2.622344 7 H s 213 -2.622344 8 H s + + Vector 184 Occ=0.000000D+00 E= 4.372442D+00 Symmetry=a" + MO Center= -1.6D-02, -8.5D-02, 1.6D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 4.436832 5 H s 175 -4.436832 6 H s + 77 -3.344927 3 C pz 122 -3.344927 4 C pz + 157 2.637005 5 H s 176 -2.637005 6 H s + 51 -2.362381 2 C dxz 233 -2.235069 9 H s + 252 2.235069 10 H s 78 2.142114 3 C s + + Vector 185 Occ=0.000000D+00 E= 4.390554D+00 Symmetry=a' + MO Center= -6.7D-01, 3.2D-02, -2.5D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.533599 1 H s 2 4.088316 1 H s + 30 3.778564 2 C px 194 -2.513326 7 H s + 213 -2.513326 8 H s 75 2.443267 3 C px + 120 2.443267 4 C px 11 1.976153 1 H px + 195 -1.984622 7 H s 214 -1.984622 8 H s + + Vector 186 Occ=0.000000D+00 E= 4.510862D+00 Symmetry=a' + MO Center= -7.1D-01, -4.6D-02, -3.9D-12, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.289185 1 H s 194 -3.544375 7 H s + 213 -3.544375 8 H s 29 -3.002576 2 C s + 3 2.944736 1 H s 75 2.579368 3 C px + 120 2.579368 4 C px 56 2.402587 2 C fxxy + 44 -1.825358 2 C dxy 30 1.707612 2 C px + + Vector 187 Occ=0.000000D+00 E= 4.527537D+00 Symmetry=a" + MO Center= 1.3D-01, -8.4D-02, 4.7D-12, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 8.253010 3 C s 119 -8.253010 4 C s + 78 8.049091 3 C s 123 -8.049091 4 C s + 77 6.149565 3 C pz 122 6.149565 4 C pz + 156 -5.920971 5 H s 175 5.920971 6 H s + 32 4.951279 2 C pz 157 -4.681631 5 H s + + Vector 188 Occ=0.000000D+00 E= 4.554676D+00 Symmetry=a" + MO Center= 5.0D-01, 3.2D-01, -2.8D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.778591 2 C pz 194 -7.586883 7 H s + 213 7.586883 8 H s 75 6.829332 3 C px + 120 -6.829332 4 C px 195 -5.090610 7 H s + 214 5.090610 8 H s 77 4.313874 3 C pz + 122 4.313874 4 C pz 78 3.988137 3 C s + + Vector 189 Occ=0.000000D+00 E= 4.566401D+00 Symmetry=a' + MO Center= -9.7D-02, 2.9D-01, 1.1D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 24.871513 2 C s 77 11.335293 3 C pz + 122 -11.335293 4 C pz 33 -8.719913 2 C s + 156 -8.049480 5 H s 175 -8.049480 6 H s + 78 7.657946 3 C s 123 7.657946 4 C s + 30 6.626556 2 C px 157 -5.874969 5 H s + + Vector 190 Occ=0.000000D+00 E= 4.570888D+00 Symmetry=a' + MO Center= 4.9D-01, 3.0D-01, 1.0D-11, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 7.138174 7 H s 213 7.138174 8 H s + 75 -5.390604 3 C px 120 -5.390604 4 C px + 29 -5.138636 2 C s 195 4.751424 7 H s + 214 4.751424 8 H s 156 -2.835457 5 H s + 175 -2.835457 6 H s 76 -2.242896 3 C py + + Vector 191 Occ=0.000000D+00 E= 4.580259D+00 Symmetry=a" + MO Center= 3.0D-01, -3.3D-01, 5.0D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 7.398077 9 H s 251 -7.398077 10 H s + 76 5.043871 3 C py 121 -5.043871 4 C py + 233 4.981677 9 H s 252 -4.981677 10 H s + 78 -4.026469 3 C s 123 4.026469 4 C s + 74 -3.102338 3 C s 119 3.102338 4 C s + + Vector 192 Occ=0.000000D+00 E= 4.608141D+00 Symmetry=a' + MO Center= 3.1D-01, -6.8D-01, -2.7D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 21.746376 2 C s 232 -8.372976 9 H s + 251 -8.372976 10 H s 77 6.237045 3 C pz + 122 -6.237045 4 C pz 75 5.644451 3 C px + 120 5.644451 4 C px 233 -5.300754 9 H s + 252 -5.300754 10 H s 76 -4.385674 3 C py + + Vector 193 Occ=0.000000D+00 E= 4.634842D+00 Symmetry=a" + MO Center= 1.3D-01, 3.0D-02, 5.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 4.050273 5 H s 175 -4.050273 6 H s + 194 -2.579847 7 H s 213 2.579847 8 H s + 74 -2.279646 3 C s 119 2.279646 4 C s + 75 2.237753 3 C px 120 -2.237753 4 C px + 195 -2.142711 7 H s 214 2.142711 8 H s + + Vector 194 Occ=0.000000D+00 E= 4.639960D+00 Symmetry=a' + MO Center= -6.4D-01, -3.0D-01, -6.0D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 8.827972 1 H s 3 4.703029 1 H s + 29 -4.658446 2 C s 30 4.127857 2 C px + 232 -3.332676 9 H s 251 -3.332676 10 H s + 8 2.442007 1 H px 74 2.420001 3 C s + 119 2.420001 4 C s 43 -2.230395 2 C dxx + + Vector 195 Occ=0.000000D+00 E= 4.662990D+00 Symmetry=a' + MO Center= 8.2D-02, 8.8D-02, -1.2D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.751520 2 C s 2 -3.926904 1 H s + 156 2.856611 5 H s 175 2.856611 6 H s + 75 2.789510 3 C px 120 2.789510 4 C px + 194 -2.675279 7 H s 213 -2.675279 8 H s + 3 -2.287573 1 H s 157 2.153455 5 H s + + Vector 196 Occ=0.000000D+00 E= 4.756718D+00 Symmetry=a" + MO Center= 1.2D-01, -5.7D-02, 1.8D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.205572 3 C s 119 -6.205572 4 C s + 32 -4.959743 2 C pz 77 -3.101323 3 C pz + 122 -3.101323 4 C pz 51 -2.484737 2 C dxz + 103 1.983685 3 C fxyy 148 -1.983685 4 C fxyy + 104 1.735235 3 C fxyz 149 1.735235 4 C fxyz + + Vector 197 Occ=0.000000D+00 E= 4.779100D+00 Symmetry=a' + MO Center= 1.0D-01, 1.2D-02, -1.7D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.982718 2 C s 2 -3.160637 1 H s + 77 2.737119 3 C pz 122 -2.737119 4 C pz + 103 -1.766478 3 C fxyy 148 -1.766478 4 C fxyy + 3 -1.730863 1 H s 78 1.588641 3 C s + 123 1.588641 4 C s 33 -1.580234 2 C s + + Vector 198 Occ=0.000000D+00 E= 4.829884D+00 Symmetry=a" + MO Center= 2.1D-02, 1.4D-02, -8.8D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -6.676811 3 C s 119 6.676811 4 C s + 32 6.141222 2 C pz 77 4.005234 3 C pz + 122 4.005234 4 C pz 156 -2.764664 5 H s + 175 2.764664 6 H s 232 2.735915 9 H s + 251 -2.735915 10 H s 51 2.660794 2 C dxz + + Vector 199 Occ=0.000000D+00 E= 4.856458D+00 Symmetry=a" + MO Center= 4.7D-01, 5.8D-02, 2.6D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 3.331107 7 H s 213 -3.331107 8 H s + 104 -2.150120 3 C fxyz 149 -2.150120 4 C fxyz + 102 -1.578992 3 C fxxz 147 -1.578992 4 C fxxz + 74 -1.463066 3 C s 119 1.463066 4 C s + 75 -1.450086 3 C px 101 -1.452613 3 C fxxy + + Vector 200 Occ=0.000000D+00 E= 4.932185D+00 Symmetry=a' + MO Center= 1.6D-01, -2.3D-01, -3.8D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 2.208378 5 H s 175 2.208378 6 H s + 30 -2.100291 2 C px 2 -1.917451 1 H s + 74 -1.525033 3 C s 119 -1.525033 4 C s + 77 -1.436364 3 C pz 122 1.436364 4 C pz + 108 -1.425467 3 C fyzz 153 -1.425467 4 C fyzz + + Vector 201 Occ=0.000000D+00 E= 4.948456D+00 Symmetry=a" + MO Center= 3.1D-01, 5.0D-02, -2.6D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 16.196932 3 C s 119 -16.196932 4 C s + 32 -11.396660 2 C pz 77 -5.421752 3 C pz + 122 -5.421752 4 C pz 51 -4.782393 2 C dxz + 232 -3.075740 9 H s 251 3.075740 10 H s + 156 -2.462442 5 H s 175 2.462442 6 H s + + Vector 202 Occ=0.000000D+00 E= 4.984114D+00 Symmetry=a' + MO Center= 1.5D-01, 2.5D-01, 6.1D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.816442 2 C s 194 -2.599525 7 H s + 213 -2.599525 8 H s 77 2.164194 3 C pz + 122 -2.164194 4 C pz 30 1.869540 2 C px + 33 -1.694693 2 C s 156 -1.659591 5 H s + 175 -1.659591 6 H s 88 1.465632 3 C dxx + + Vector 203 Occ=0.000000D+00 E= 5.008091D+00 Symmetry=a" + MO Center= 2.5D-01, -1.7D-02, 3.9D-14, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 2.317679 7 H s 213 -2.317679 8 H s + 108 1.925088 3 C fyzz 153 -1.925088 4 C fyzz + 98 1.626058 3 C dyz 143 1.626058 4 C dyz + 89 -1.497546 3 C dxy 134 1.497546 4 C dxy + 232 -1.392123 9 H s 251 1.392123 10 H s + + Vector 204 Occ=0.000000D+00 E= 5.036724D+00 Symmetry=a' + MO Center= 2.3D-01, 9.0D-02, 1.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 2.222238 7 H s 213 2.222238 8 H s + 29 -1.662077 2 C s 75 -1.542180 3 C px + 120 -1.542180 4 C px 89 -1.425482 3 C dxy + 134 -1.425482 4 C dxy 98 1.411975 3 C dyz + 143 -1.411975 4 C dyz 54 -1.264035 2 C dzz + + Vector 205 Occ=0.000000D+00 E= 5.053668D+00 Symmetry=a' + MO Center= 2.5D-01, -1.0D-01, -1.9D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.524240 2 C s 2 -3.397925 1 H s + 232 -3.183789 9 H s 251 -3.183789 10 H s + 75 2.859540 3 C px 120 2.859540 4 C px + 156 2.789718 5 H s 175 2.789718 6 H s + 30 -2.730144 2 C px 33 2.528930 2 C s + + Vector 206 Occ=0.000000D+00 E= 5.069794D+00 Symmetry=a" + MO Center= 3.9D-01, -2.5D-02, 1.3D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.615584 2 C pz 74 -6.448708 3 C s + 119 6.448708 4 C s 77 4.564649 3 C pz + 122 4.564649 4 C pz 51 3.303900 2 C dxz + 156 -2.909456 5 H s 175 2.909456 6 H s + 232 2.870443 9 H s 251 -2.870443 10 H s + + Vector 207 Occ=0.000000D+00 E= 5.082763D+00 Symmetry=a' + MO Center= 8.7D-02, -1.8D-02, -1.3D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 3.260406 3 C fxyz 149 -3.260406 4 C fxyz + 2 2.959332 1 H s 156 2.552451 5 H s + 175 2.552451 6 H s 75 2.511989 3 C px + 120 2.511989 4 C px 194 -2.357363 7 H s + 213 -2.357363 8 H s 54 2.013223 2 C dzz + + Vector 208 Occ=0.000000D+00 E= 5.342129D+00 Symmetry=a" + MO Center= -3.0D-01, 1.8D-02, 4.5D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.573881 2 C fxxz 51 -2.964754 2 C dxz + 77 -2.464499 3 C pz 122 -2.464499 4 C pz + 74 2.063633 3 C s 119 -2.063633 4 C s + 32 -1.933338 2 C pz 194 -1.809781 7 H s + 213 1.809781 8 H s 16 -1.768540 1 H dxz + + Vector 209 Occ=0.000000D+00 E= 5.474138D+00 Symmetry=a" + MO Center= -1.5D-01, 4.5D-03, 9.5D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 4.133640 2 C dxz 64 2.843966 2 C fzzz + 105 2.597718 3 C fxzz 150 -2.597718 4 C fxzz + 93 -2.329022 3 C dzz 138 2.329022 4 C dzz + 90 -2.137490 3 C dxz 135 -2.137490 4 C dxz + 74 -2.048153 3 C s 119 2.048153 4 C s + + Vector 210 Occ=0.000000D+00 E= 5.660598D+00 Symmetry=a' + MO Center= -2.3D-01, 1.9D-02, 5.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 4.951158 2 C fxzz 48 4.683467 2 C dzz + 29 -3.261161 2 C s 105 2.941901 3 C fxzz + 150 2.941901 4 C fxzz 93 -2.726318 3 C dzz + 138 -2.726318 4 C dzz 25 -1.951122 2 C s + 30 -1.899296 2 C px 90 -1.871371 3 C dxz + + Vector 211 Occ=0.000000D+00 E= 7.068056D+00 Symmetry=a' + MO Center= 3.0D-01, -1.9D-01, 1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.483977 2 C s 72 4.269280 3 C py + 117 4.269280 4 C py 76 -3.510680 3 C py + 121 -3.510680 4 C py 89 3.244426 3 C dxy + 134 3.244426 4 C dxy 232 -2.603410 9 H s + 251 -2.603410 10 H s 77 2.500720 3 C pz + + Vector 212 Occ=0.000000D+00 E= 7.123356D+00 Symmetry=a' + MO Center= 7.8D-03, 7.6D-02, 1.1D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.042110 2 C s 30 3.687328 2 C px + 71 -3.628223 3 C px 116 -3.628223 4 C px + 75 3.570817 3 C px 120 3.570817 4 C px + 26 -2.637197 2 C px 74 -2.486879 3 C s + 90 -2.476889 3 C dxz 119 -2.486879 4 C s + + Vector 213 Occ=0.000000D+00 E= 7.136062D+00 Symmetry=a" + MO Center= -8.7D-02, -5.4D-02, -1.1D-12, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.880204 3 C s 119 -6.880204 4 C s + 32 -5.961805 2 C pz 51 -2.669329 2 C dxz + 76 -2.622662 3 C py 121 2.622662 4 C py + 72 2.535201 3 C py 117 -2.535201 4 C py + 77 -2.441258 3 C pz 122 -2.441258 4 C pz + + Vector 214 Occ=0.000000D+00 E= 7.137451D+00 Symmetry=a' + MO Center= -2.8D-01, 6.0D-02, -1.4D-12, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.692938 2 C s 30 1.884809 2 C px + 77 1.787559 3 C pz 122 -1.787559 4 C pz + 38 -1.659683 2 C dxy 44 1.260439 2 C dxy + 75 1.232288 3 C px 120 1.232288 4 C px + 50 -1.186906 2 C dxy 72 -1.184730 3 C py + + Vector 215 Occ=0.000000D+00 E= 7.175415D+00 Symmetry=a" + MO Center= 1.5D-01, -1.1D-01, 8.3D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 4.083562 3 C s 119 -4.083562 4 C s + 72 2.956972 3 C py 117 -2.956972 4 C py + 76 -2.926813 3 C py 121 2.926813 4 C py + 32 -2.720392 2 C pz 78 2.672453 3 C s + 123 -2.672453 4 C s 89 2.288090 3 C dxy + + Vector 216 Occ=0.000000D+00 E= 7.284089D+00 Symmetry=a" + MO Center= 3.4D-01, 1.0D-01, 6.8D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 10.541893 3 C s 119 -10.541893 4 C s + 78 5.488239 3 C s 123 -5.488239 4 C s + 51 -4.857533 2 C dxz 32 -4.764777 2 C pz + 77 -4.492992 3 C pz 122 -4.492992 4 C pz + 71 -3.252668 3 C px 116 3.252668 4 C px + + Vector 217 Occ=0.000000D+00 E= 7.308784D+00 Symmetry=a' + MO Center= -4.3D-01, 2.9D-03, -1.9D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.834196 2 C s 2 -2.683680 1 H s + 26 2.611556 2 C px 43 -2.480727 2 C dxx + 33 2.328693 2 C s 8 2.273375 1 H px + 14 2.240560 1 H dxx 30 -2.077458 2 C px + 75 2.072900 3 C px 120 2.072900 4 C px + + Vector 218 Occ=0.000000D+00 E= 7.398809D+00 Symmetry=a" + MO Center= 9.1D-02, 2.3D-02, 3.6D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.007885 2 C pz 77 5.590110 3 C pz + 122 5.590110 4 C pz 78 3.914426 3 C s + 123 -3.914426 4 C s 74 3.861880 3 C s + 119 -3.861880 4 C s 75 2.960206 3 C px + 120 -2.960206 4 C px 91 -2.750647 3 C dyy + + Vector 219 Occ=0.000000D+00 E= 7.443158D+00 Symmetry=a' + MO Center= 1.9D-01, 1.4D-02, -3.3D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 27.447875 2 C s 77 11.199152 3 C pz + 122 -11.199152 4 C pz 30 9.226470 2 C px + 75 6.416403 3 C px 120 6.416403 4 C px + 54 5.492323 2 C dzz 33 -5.184294 2 C s + 78 4.896987 3 C s 123 4.896987 4 C s + + Vector 220 Occ=0.000000D+00 E= 7.491363D+00 Symmetry=a' + MO Center= 1.3D-03, -8.7D-03, -1.1D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.008865 2 C s 77 2.114914 3 C pz + 122 -2.114914 4 C pz 60 1.946105 2 C fxzz + 75 1.911761 3 C px 120 1.911761 4 C px + 91 -1.568939 3 C dyy 136 -1.568939 4 C dyy + 30 1.399740 2 C px 27 1.322851 2 C py + + Vector 221 Occ=0.000000D+00 E= 7.583686D+00 Symmetry=a" + MO Center= 1.1D-01, 1.7D-02, -1.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.616546 2 C pz 77 6.213348 3 C pz + 122 6.213348 4 C pz 51 3.559663 2 C dxz + 88 -2.331517 3 C dxx 133 2.331517 4 C dxx + 156 -2.302873 5 H s 175 2.302873 6 H s + 99 -2.182031 3 C dzz 144 2.182031 4 C dzz + + Vector 222 Occ=0.000000D+00 E= 7.623834D+00 Symmetry=a' + MO Center= 9.6D-02, 2.3D-02, -2.0D-12, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 14.979217 2 C s 77 4.543453 3 C pz + 122 -4.543453 4 C pz 75 2.909923 3 C px + 120 2.909923 4 C px 30 2.708855 2 C px + 74 -1.762761 3 C s 119 -1.762761 4 C s + 194 -1.706889 7 H s 213 -1.706889 8 H s + + Vector 223 Occ=0.000000D+00 E= 7.684039D+00 Symmetry=a" + MO Center= 8.9D-02, -2.0D-02, 1.1D-12, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 3.370811 3 C s 119 -3.370811 4 C s + 32 -2.254941 2 C pz 78 1.633313 3 C s + 123 -1.633313 4 C s 232 -1.424125 9 H s + 251 1.424125 10 H s 76 -1.298770 3 C py + 121 1.298770 4 C py 86 1.133490 3 C dyz + + Vector 224 Occ=0.000000D+00 E= 7.728292D+00 Symmetry=a' + MO Center= -3.4D-01, 2.3D-03, -7.0D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.741148 1 H px 43 -3.462652 2 C dxx + 26 3.295438 2 C px 14 2.790649 1 H dxx + 25 -2.590228 2 C s 30 -2.579403 2 C px + 60 -2.414724 2 C fxzz 1 2.228371 1 H s + 74 -2.171587 3 C s 119 -2.171587 4 C s + + Vector 225 Occ=0.000000D+00 E= 7.969762D+00 Symmetry=a" + MO Center= -1.1D-01, -1.8D-02, -8.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.734654 2 C pz 74 2.941383 3 C s + 119 -2.941383 4 C s 78 2.407209 3 C s + 123 -2.407209 4 C s 91 -2.334166 3 C dyy + 136 2.334166 4 C dyy 45 2.157405 2 C dxz + 77 2.149067 3 C pz 122 2.149067 4 C pz + + Vector 226 Occ=0.000000D+00 E= 8.083848D+00 Symmetry=a' + MO Center= -2.4D-01, 6.0D-02, 1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 4.039410 2 C dxx 26 -3.426657 2 C px + 33 -3.194697 2 C s 8 -2.944157 1 H px + 27 -2.453219 2 C py 71 -2.146220 3 C px + 116 -2.146220 4 C px 14 -2.029026 1 H dxx + 74 -1.978198 3 C s 119 -1.978198 4 C s + + Vector 227 Occ=0.000000D+00 E= 8.177076D+00 Symmetry=a' + MO Center= 2.2D-01, -8.0D-02, 1.2D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 3.104099 3 C py 117 3.104099 4 C py + 27 2.738180 2 C py 29 -2.532728 2 C s + 56 -1.637046 2 C fxxy 89 1.480446 3 C dxy + 134 1.480446 4 C dxy 61 -1.470031 2 C fyyy + 108 -1.377205 3 C fyzz 153 -1.377205 4 C fyzz + + Vector 228 Occ=0.000000D+00 E= 8.211974D+00 Symmetry=a' + MO Center= 3.1D-01, 2.2D-01, -5.6D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.785190 2 C s 30 1.650511 2 C px + 74 -1.242470 3 C s 119 -1.242470 4 C s + 77 1.128809 3 C pz 122 -1.128809 4 C pz + 33 -0.938955 2 C s 75 0.909948 3 C px + 120 0.909948 4 C px 3 0.862695 1 H s + + Vector 229 Occ=0.000000D+00 E= 8.218393D+00 Symmetry=a" + MO Center= 7.3D-01, -8.6D-02, -2.3D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.941331 3 C py 117 -1.941331 4 C py + 89 1.144412 3 C dxy 134 -1.144412 4 C dxy + 108 -0.972563 3 C fyzz 153 0.972563 4 C fyzz + 239 0.726448 9 H py 258 -0.726448 10 H py + 201 0.714052 7 H py 220 -0.714052 8 H py + + Vector 230 Occ=0.000000D+00 E= 8.228379D+00 Symmetry=a" + MO Center= -1.2D-01, 2.1D-01, 6.2D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.136420 3 C py 117 -2.136420 4 C py + 89 1.673872 3 C dxy 134 -1.673872 4 C dxy + 108 -1.221250 3 C fyzz 153 1.221250 4 C fyzz + 78 1.167530 3 C s 123 -1.167530 4 C s + 71 0.908475 3 C px 116 -0.908475 4 C px + + Vector 231 Occ=0.000000D+00 E= 8.238338D+00 Symmetry=a' + MO Center= -1.1D+00, -1.3D-01, 9.6D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.996394 2 C py 56 -2.210498 2 C fxxy + 61 -1.571752 2 C fyyy 63 -1.547186 2 C fyzz + 6 -1.103807 1 H py 9 0.966880 1 H py + 74 -0.824974 3 C s 119 -0.824974 4 C s + 26 -0.812005 2 C px 29 -0.798161 2 C s + + Vector 232 Occ=0.000000D+00 E= 8.250946D+00 Symmetry=a" + MO Center= 2.7D-01, -1.0D-01, 9.4D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 2.769219 3 C s 119 -2.769219 4 C s + 71 -2.358614 3 C px 116 2.358614 4 C px + 51 -2.057296 2 C dxz 32 -2.013768 2 C pz + 77 -1.893344 3 C pz 122 -1.893344 4 C pz + 78 1.227075 3 C s 123 -1.227075 4 C s + + Vector 233 Occ=0.000000D+00 E= 8.297628D+00 Symmetry=a' + MO Center= 3.5D-02, -2.6D-01, -2.4D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.989002 2 C s 43 -4.468748 2 C dxx + 77 3.752573 3 C pz 122 -3.752573 4 C pz + 25 2.674045 2 C s 26 2.637653 2 C px + 8 2.409878 1 H px 74 -2.228009 3 C s + 119 -2.228009 4 C s 30 2.062025 2 C px + + Vector 234 Occ=0.000000D+00 E= 8.313832D+00 Symmetry=a' + MO Center= 3.5D-01, -1.8D-01, 7.3D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.238919 2 C s 25 2.961767 2 C s + 30 2.626366 2 C px 74 -2.432006 3 C s + 119 -2.432006 4 C s 8 -2.125819 1 H px + 26 -1.923128 2 C px 3 1.650953 1 H s + 14 -1.609542 1 H dxx 43 1.529136 2 C dxx + + Vector 235 Occ=0.000000D+00 E= 8.345815D+00 Symmetry=a" + MO Center= -1.2D+00, -1.3D-01, -6.0D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.075347 2 C pz 74 1.933822 3 C s + 119 -1.933822 4 C s 57 -1.825041 2 C fxxz + 70 1.536098 3 C s 115 -1.536098 4 C s + 64 -1.415299 2 C fzzz 7 -1.123442 1 H pz + 62 -1.098097 2 C fyyz 10 1.037219 1 H pz + + Vector 236 Occ=0.000000D+00 E= 8.483020D+00 Symmetry=a" + MO Center= 4.7D-01, -3.3D-01, -5.0D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.856035 2 C pz 77 3.359574 3 C pz + 122 3.359574 4 C pz 78 2.107507 3 C s + 123 -2.107507 4 C s 75 1.836245 3 C px + 120 -1.836245 4 C px 91 -1.734061 3 C dyy + 136 1.734061 4 C dyy 51 1.472419 2 C dxz + + Vector 237 Occ=0.000000D+00 E= 8.490476D+00 Symmetry=a' + MO Center= 3.1D-01, -3.0D-02, 6.6D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.112337 2 C s 72 -1.566692 3 C py + 117 -1.566692 4 C py 43 -1.383093 2 C dxx + 91 1.034225 3 C dyy 136 1.034225 4 C dyy + 90 1.025098 3 C dxz 135 -1.025098 4 C dxz + 8 0.794864 1 H px 31 0.761815 2 C py + + Vector 238 Occ=0.000000D+00 E= 8.503936D+00 Symmetry=a" + MO Center= 2.5D-01, 3.8D-01, -1.6D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.656314 2 C pz 77 3.787241 3 C pz + 122 3.787241 4 C pz 75 2.438223 3 C px + 120 -2.438223 4 C px 74 -2.341579 3 C s + 119 2.341579 4 C s 70 -1.564559 3 C s + 115 1.564559 4 C s 73 -1.532389 3 C pz + + Vector 239 Occ=0.000000D+00 E= 8.519484D+00 Symmetry=a" + MO Center= 3.7D-01, -1.6D-01, -3.5D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.675438 2 C pz 74 -4.459940 3 C s + 119 4.459940 4 C s 77 2.229229 3 C pz + 122 2.229229 4 C pz 89 1.601776 3 C dxy + 134 -1.601776 4 C dxy 75 1.344376 3 C px + 120 -1.344376 4 C px 72 1.211599 3 C py + + Vector 240 Occ=0.000000D+00 E= 8.533812D+00 Symmetry=a' + MO Center= 3.5D-01, 2.1D-01, 1.0D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.714315 2 C s 89 1.744392 3 C dxy + 134 1.744392 4 C dxy 54 1.611316 2 C dzz + 43 -1.520034 2 C dxx 75 1.499743 3 C px + 78 1.500136 3 C s 120 1.499743 4 C px + 123 1.500136 4 C s 33 -1.429825 2 C s + + Vector 241 Occ=0.000000D+00 E= 8.789562D+00 Symmetry=a" + MO Center= -7.1D-02, 5.5D-03, 3.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.259355 3 C s 119 -7.259355 4 C s + 45 -4.526777 2 C dxz 32 -4.091985 2 C pz + 70 3.948521 3 C s 115 -3.948521 4 C s + 90 2.828180 3 C dxz 135 2.828180 4 C dxz + 91 -2.180829 3 C dyy 136 2.180829 4 C dyy + + Vector 242 Occ=0.000000D+00 E= 8.808594D+00 Symmetry=a' + MO Center= -1.6D-01, 1.1D-03, -2.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 9.304400 2 C py 56 -4.921407 2 C fxxy + 61 -4.876736 2 C fyyy 72 4.692679 3 C py + 117 4.692679 4 C py 63 -4.272279 2 C fyzz + 23 -2.285972 2 C py 26 -1.805772 2 C px + 30 1.772470 2 C px 92 1.728986 3 C dyz + + Vector 243 Occ=0.000000D+00 E= 8.936802D+00 Symmetry=a' + MO Center= -4.0D-02, 2.7D-02, 4.5D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.258530 2 C s 70 4.754557 3 C s + 115 4.754557 4 C s 48 -4.686375 2 C dzz + 43 -4.216807 2 C dxx 60 -3.964154 2 C fxzz + 74 3.942512 3 C s 119 3.942512 4 C s + 91 -3.454568 3 C dyy 136 -3.454568 4 C dyy + + Vector 244 Occ=0.000000D+00 E= 9.136650D+00 Symmetry=a' + MO Center= 4.1D-02, 4.6D-02, -9.1D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 4.992913 3 C dxy 134 4.992913 4 C dxy + 71 4.674129 3 C px 116 4.674129 4 C px + 25 -3.211732 2 C s 43 3.155628 2 C dxx + 29 -2.903010 2 C s 73 -2.754041 3 C pz + 118 2.754041 4 C pz 70 2.466816 3 C s + + Vector 245 Occ=0.000000D+00 E= 9.137159D+00 Symmetry=a" + MO Center= 2.6D-01, -1.0D-01, 3.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 7.019097 3 C py 117 -7.019097 4 C py + 32 -4.471154 2 C pz 89 4.480322 3 C dxy + 134 -4.480322 4 C dxy 70 -3.495765 3 C s + 115 3.495765 4 C s 108 -2.862855 3 C fyzz + 153 2.862855 4 C fyzz 88 2.830003 3 C dxx + + Vector 246 Occ=0.000000D+00 E= 9.251034D+00 Symmetry=a' + MO Center= -1.2D-01, -9.2D-03, 1.1D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 9.976241 2 C s 29 -5.598990 2 C s + 70 5.506236 3 C s 115 5.506236 4 C s + 33 4.312606 2 C s 74 4.149453 3 C s + 119 4.149453 4 C s 27 3.946401 2 C py + 46 -3.922677 2 C dyy 48 -3.539438 2 C dzz + + Vector 247 Occ=0.000000D+00 E= 9.270502D+00 Symmetry=a" + MO Center= 8.8D-02, 8.9D-02, 2.8D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.686663 3 C px 116 -5.686663 4 C px + 74 -5.217183 3 C s 119 5.217183 4 C s + 90 4.093084 3 C dxz 135 4.093084 4 C dxz + 70 -4.041638 3 C s 115 4.041638 4 C s + 32 4.017181 2 C pz 77 3.889461 3 C pz + + Vector 248 Occ=0.000000D+00 E= 9.313413D+00 Symmetry=a" + MO Center= 2.8D-01, 8.7D-02, -8.3D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 9.649967 3 C s 115 -9.649967 4 C s + 93 -5.207271 3 C dzz 138 5.207271 4 C dzz + 74 3.864144 3 C s 119 -3.864144 4 C s + 71 3.112424 3 C px 116 -3.112424 4 C px + 72 3.069613 3 C py 117 -3.069613 4 C py + + Vector 249 Occ=0.000000D+00 E= 9.365071D+00 Symmetry=a' + MO Center= -2.3D-01, -6.6D-02, 6.3D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 9.236400 2 C py 25 -6.934112 2 C s + 33 -5.398660 2 C s 63 -5.079316 2 C fyzz + 61 -4.699007 2 C fyyy 56 -4.672077 2 C fxxy + 54 3.345443 2 C dzz 43 3.218688 2 C dxx + 48 3.197722 2 C dzz 30 3.165483 2 C px + + Vector 250 Occ=0.000000D+00 E= 9.461473D+00 Symmetry=a' + MO Center= -4.8D-02, 1.1D-02, 6.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 9.206136 3 C s 115 9.206136 4 C s + 25 -7.403225 2 C s 48 6.420459 2 C dzz + 93 -4.103782 3 C dzz 138 -4.103782 4 C dzz + 90 -3.435379 3 C dxz 135 3.435379 4 C dxz + 26 3.268645 2 C px 73 3.227952 3 C pz + + Vector 251 Occ=0.000000D+00 E= 9.586289D+00 Symmetry=a" + MO Center= 5.0D-01, -3.3D-01, -1.3D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 6.173728 3 C dxy 134 -6.173728 4 C dxy + 101 4.736115 3 C fxxy 146 -4.736115 4 C fxxy + 239 4.107719 9 H py 258 -4.107719 10 H py + 106 3.480475 3 C fyyy 151 -3.480475 4 C fyyy + 200 2.736711 7 H px 219 -2.736711 8 H px + + Vector 252 Occ=0.000000D+00 E= 9.592715D+00 Symmetry=a' + MO Center= 4.8D-01, -2.9D-01, 1.3D-11, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 5.083495 3 C dxy 134 5.083495 4 C dxy + 101 4.591542 3 C fxxy 146 4.591542 4 C fxxy + 239 4.009560 9 H py 258 4.009560 10 H py + 106 3.667052 3 C fyyy 151 3.667052 4 C fyyy + 29 -3.338985 2 C s 90 -2.954348 3 C dxz + + Vector 253 Occ=0.000000D+00 E= 9.618049D+00 Symmetry=a' + MO Center= -3.0D-01, 1.3D-01, -3.2D-12, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 3.382715 3 C dxy 134 3.382715 4 C dxy + 8 3.181000 1 H px 105 3.154547 3 C fxzz + 150 3.154547 4 C fxzz 90 3.120676 3 C dxz + 135 -3.120676 4 C dxz 103 3.046046 3 C fxyy + 148 3.046046 4 C fxyy 164 -2.690004 5 H pz + + Vector 254 Occ=0.000000D+00 E= 9.681110D+00 Symmetry=a" + MO Center= 1.9D-01, 2.1D-01, 3.4D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 4.718942 3 C dxz 135 4.718942 4 C dxz + 89 3.832933 3 C dxy 105 3.827998 3 C fxzz + 134 -3.832933 4 C dxy 150 -3.827998 4 C fxzz + 164 -3.654780 5 H pz 183 -3.654780 6 H pz + 103 3.620872 3 C fxyy 148 -3.620872 4 C fxyy + + Vector 255 Occ=0.000000D+00 E= 9.782398D+00 Symmetry=a' + MO Center= -7.2D-01, 1.8D-03, -3.7D-13, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 5.845451 1 H px 55 4.395128 2 C fxxx + 43 -4.344695 2 C dxx 29 -4.173793 2 C s + 25 -3.665424 2 C s 14 3.496949 1 H dxx + 90 -3.314552 3 C dxz 135 3.314552 4 C dxz + 89 -2.821783 3 C dxy 134 -2.821783 4 C dxy + + Vector 256 Occ=0.000000D+00 E= 9.968400D+00 Symmetry=a" + MO Center= 1.4D-01, 2.2D-01, 6.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 4.873697 3 C px 116 -4.873697 4 C px + 72 -4.821203 3 C py 117 4.821203 4 C py + 103 -4.439355 3 C fxyy 148 4.439355 4 C fxyy + 100 -2.871780 3 C fxxx 145 2.871780 4 C fxxx + 32 -2.776829 2 C pz 106 2.748461 3 C fyyy + + Vector 257 Occ=0.000000D+00 E= 9.985074D+00 Symmetry=a" + MO Center= 2.4D-01, -6.0D-02, -1.6D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 6.714906 3 C py 117 -6.714906 4 C py + 71 5.418315 3 C px 116 -5.418315 4 C px + 101 -4.902715 3 C fxxy 146 4.902715 4 C fxxy + 28 -3.930209 2 C pz 106 -3.721976 3 C fyyy + 151 3.721976 4 C fyyy 103 -3.368520 3 C fxyy + + Vector 258 Occ=0.000000D+00 E= 1.002423D+01 Symmetry=a' + MO Center= 2.6D-01, 1.4D-01, -6.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 7.984844 3 C py 117 7.984844 4 C py + 29 7.660384 2 C s 106 -4.350691 3 C fyyy + 151 -4.350691 4 C fyyy 26 4.137338 2 C px + 101 -3.966826 3 C fxxy 146 -3.966826 4 C fxxy + 74 -3.765010 3 C s 119 -3.765010 4 C s + + Vector 259 Occ=0.000000D+00 E= 1.003985D+01 Symmetry=a' + MO Center= 1.2D-01, -1.3D-01, -1.5D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 13.776007 2 C s 74 -5.795700 3 C s + 119 -5.795700 4 C s 26 -5.421619 2 C px + 77 5.099439 3 C pz 122 -5.099439 4 C pz + 73 -4.640978 3 C pz 118 4.640978 4 C pz + 30 4.567835 2 C px 102 4.530270 3 C fxxz + + Vector 260 Occ=0.000000D+00 E= 1.009380D+01 Symmetry=a" + MO Center= 1.1D-01, -8.1D-02, -3.0D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 10.501391 2 C pz 28 -9.084564 2 C pz + 74 -8.853180 3 C s 119 8.853180 4 C s + 64 5.171424 2 C fzzz 51 4.959948 2 C dxz + 57 4.712927 2 C fxxz 62 4.623909 2 C fyyz + 71 4.320421 3 C px 116 -4.320421 4 C px + + Vector 261 Occ=0.000000D+00 E= 1.012900D+01 Symmetry=a' + MO Center= 7.3D-02, 3.5D-02, -7.5D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 8.396798 3 C px 116 8.396798 4 C px + 29 -5.889458 2 C s 103 -4.810435 3 C fxyy + 148 -4.810435 4 C fxyy 105 -4.651149 3 C fxzz + 150 -4.651149 4 C fxzz 30 -4.603710 2 C px + 100 -4.177810 3 C fxxx 145 -4.177810 4 C fxxx + + Vector 262 Occ=0.000000D+00 E= 1.027305D+01 Symmetry=a' + MO Center= -3.7D-01, 1.9D-02, 1.2D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 14.411194 2 C px 60 -6.644462 2 C fxzz + 58 -6.520050 2 C fxyy 55 -5.314682 2 C fxxx + 71 -5.112342 3 C px 116 -5.112342 4 C px + 2 3.138443 1 H s 43 -3.105857 2 C dxx + 72 -3.012936 3 C py 117 -3.012936 4 C py + + Vector 263 Occ=0.000000D+00 E= 1.035738D+01 Symmetry=a' + MO Center= 1.6D-01, -4.3D-03, -2.0D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 8.084279 3 C pz 118 -8.084279 4 C pz + 33 6.339866 2 C s 26 5.850082 2 C px + 29 -5.139554 2 C s 60 -4.680288 2 C fxzz + 78 -4.349693 3 C s 123 -4.349693 4 C s + 77 -4.104188 3 C pz 122 4.104188 4 C pz + + Vector 264 Occ=0.000000D+00 E= 1.037771D+01 Symmetry=a" + MO Center= -1.6D-01, 3.0D-02, 9.6D-13, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 13.358462 2 C pz 32 -11.579912 2 C pz + 74 7.478701 3 C s 119 -7.478701 4 C s + 64 -7.380067 2 C fzzz 57 -7.122753 2 C fxxz + 62 -6.715668 2 C fyyz 71 5.905217 3 C px + 116 -5.905217 4 C px 51 -4.408579 2 C dxz + + Vector 265 Occ=0.000000D+00 E= 1.056877D+01 Symmetry=a" + MO Center= 1.7D-01, 8.1D-03, 1.4D-12, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -11.411427 3 C pz 118 -11.411427 4 C pz + 32 10.555642 2 C pz 77 8.275569 3 C pz + 122 8.275569 4 C pz 109 5.682998 3 C fzzz + 154 5.682998 4 C fzzz 102 5.344399 3 C fxxz + 147 5.344399 4 C fxxz 75 4.738808 3 C px + + Vector 266 Occ=0.000000D+00 E= 2.898933D+01 Symmetry=a' + MO Center= -1.5D-01, 2.0D-02, 3.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.751550 2 C s 70 2.180410 3 C s + 115 2.180410 4 C s 20 -1.397324 2 C s + 21 1.127689 2 C s 65 -1.025613 3 C s + 110 -1.025613 4 C s 66 0.802289 3 C s + 111 0.802289 4 C s 46 -0.768283 2 C dyy + + Vector 267 Occ=0.000000D+00 E= 2.911050D+01 Symmetry=a" + MO Center= 2.0D-01, 8.8D-04, 2.9D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.892087 3 C s 115 -2.892087 4 C s + 65 -1.427402 3 C s 110 1.427402 4 C s + 74 1.296959 3 C s 119 -1.296959 4 C s + 66 1.146630 3 C s 111 -1.146630 4 C s + 32 -1.004628 2 C pz 87 -0.774610 3 C dzz + + Vector 268 Occ=0.000000D+00 E= 2.924740D+01 Symmetry=a' + MO Center= -1.8D-01, 2.1D-02, -3.0D-13, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.781672 2 C s 70 -1.957294 3 C s + 115 -1.957294 4 C s 20 -1.467036 2 C s + 21 1.224328 2 C s 65 0.989482 3 C s + 110 0.989482 4 C s 42 -0.799745 2 C dzz + 46 -0.797594 2 C dyy 66 -0.796693 3 C s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 2 Occ=1.000000D+00 E=-1.053112D+01 Symmetry=a" - MO Center= 2.0D-01, 1.0D-03, -9.0D-11, r^2= 1.7D+00 + + Vector 1 Occ=1.000000D+00 E=-1.053532D+01 Symmetry=a' + MO Center= -5.3D-01, 4.0D-02, -7.4D-15, r^2= 4.1D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.562770 2 C s 21 0.460574 2 C s + 65 0.031182 3 C s 110 0.031182 4 C s + 66 0.025677 3 C s 111 0.025677 4 C s + + Vector 2 Occ=1.000000D+00 E=-1.053126D+01 Symmetry=a" + MO Center= 2.0D-01, 1.0D-03, -5.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 0.399279 3 C s 110 -0.399279 4 C s - 66 0.326519 3 C s 111 -0.326519 4 C s - - Vector 3 Occ=1.000000D+00 E=-1.053109D+01 Symmetry=a' - MO Center= 1.9D-01, 1.2D-03, 9.0D-11, r^2= 1.7D+00 + 66 0.326518 3 C s 111 -0.326518 4 C s + + Vector 3 Occ=1.000000D+00 E=-1.053122D+01 Symmetry=a' + MO Center= 1.9D-01, 1.3D-03, 5.2D-10, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 0.398252 3 C s 110 0.398252 4 C s - 66 0.325735 3 C s 111 0.325735 4 C s - - Vector 4 Occ=1.000000D+00 E=-8.590170D-01 Symmetry=a' - MO Center= -1.3D-02, -2.4D-03, -4.6D-15, r^2= 2.0D+00 + 65 0.398053 3 C s 110 0.398053 4 C s + 66 0.325570 3 C s 111 0.325570 4 C s + 20 -0.044295 2 C s 21 -0.035979 2 C s + + Vector 4 Occ=1.000000D+00 E=-8.590090D-01 Symmetry=a' + MO Center= -1.2D-02, -2.4D-03, -6.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.384564 2 C s 25 0.291661 2 C s - 70 0.259156 3 C s 115 0.259156 4 C s - - Vector 5 Occ=1.000000D+00 E=-7.785296D-01 Symmetry=a" - MO Center= 1.7D-01, 2.6D-03, 5.2D-15, r^2= 2.9D+00 + 29 0.384589 2 C s 25 0.291583 2 C s + 70 0.259193 3 C s 115 0.259193 4 C s + 74 0.144353 3 C s 119 0.144353 4 C s + 21 -0.114435 2 C s 66 -0.107891 3 C s + 111 -0.107891 4 C s 20 -0.069304 2 C s + + Vector 5 Occ=1.000000D+00 E=-7.785551D-01 Symmetry=a" + MO Center= 1.7D-01, 2.6D-03, 1.7D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.303793 3 C s 115 -0.303793 4 C s - 74 0.265783 3 C s 119 -0.265783 4 C s - - Vector 6 Occ=1.000000D+00 E=-6.263554D-01 Symmetry=a' - MO Center= -3.0D-01, -1.9D-02, 3.3D-15, r^2= 2.7D+00 + 70 0.303805 3 C s 115 -0.303805 4 C s + 74 0.265816 3 C s 119 -0.265816 4 C s + 66 -0.126886 3 C s 111 0.126886 4 C s + 32 0.093766 2 C pz 28 0.089816 2 C pz + 65 -0.075091 3 C s 110 0.075091 4 C s + + Vector 6 Occ=1.000000D+00 E=-6.263379D-01 Symmetry=a' + MO Center= -3.0D-01, -1.9D-02, -2.5D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.322042 2 C s - - Vector 7 Occ=1.000000D+00 E=-5.147904D-01 Symmetry=a' - MO Center= -1.7D-01, 8.0D-02, 6.4D-14, r^2= 3.0D+00 + 25 0.322103 2 C s 33 0.144916 2 C s + 29 0.131231 2 C s 21 -0.128096 2 C s + 70 -0.127348 3 C s 115 -0.127348 4 C s + 1 0.124556 1 H s 2 0.121129 1 H s + 30 -0.110043 2 C px 77 -0.109814 3 C pz + + Vector 7 Occ=1.000000D+00 E=-5.147957D-01 Symmetry=a' + MO Center= -1.7D-01, 8.0D-02, -3.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.159872 3 C pz 122 -0.159872 4 C pz - 73 0.154711 3 C pz 118 -0.154711 4 C pz - 29 0.152980 2 C s - - Vector 8 Occ=1.000000D+00 E=-4.746458D-01 Symmetry=a' - MO Center= 3.1D-01, -2.0D-01, 1.3D-16, r^2= 3.1D+00 + 77 0.159897 3 C pz 122 -0.159897 4 C pz + 73 0.154686 3 C pz 118 -0.154686 4 C pz + 29 0.153174 2 C s 26 -0.144460 2 C px + 156 0.131827 5 H s 175 0.131827 6 H s + 2 0.123546 1 H s 22 -0.121842 2 C px + + Vector 8 Occ=1.000000D+00 E=-4.746726D-01 Symmetry=a' + MO Center= 3.1D-01, -2.0D-01, -2.5D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.194020 3 C py 117 0.194020 4 C py - 76 0.156135 3 C py 121 0.156135 4 C py - - Vector 9 Occ=1.000000D+00 E=-4.669853D-01 Symmetry=a" - MO Center= 2.2D-01, 8.6D-02, -4.5D-14, r^2= 2.9D+00 + 72 0.194023 3 C py 117 0.194023 4 C py + 76 0.156166 3 C py 121 0.156166 4 C py + 68 0.136528 3 C py 113 0.136528 4 C py + 232 -0.133610 9 H s 251 -0.133610 10 H s + 231 -0.112519 9 H s 250 -0.112519 10 H s + + Vector 9 Occ=1.000000D+00 E=-4.670028D-01 Symmetry=a" + MO Center= 2.2D-01, 8.6D-02, 3.7D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.200363 3 C px 116 -0.200363 4 C px - 75 0.167614 3 C px 120 -0.167614 4 C px - - Vector 10 Occ=1.000000D+00 E=-4.413223D-01 Symmetry=a" - MO Center= 4.2D-01, -1.7D-01, 1.5D-15, r^2= 3.2D+00 + 71 0.200377 3 C px 116 -0.200377 4 C px + 75 0.167668 3 C px 120 -0.167668 4 C px + 28 -0.145624 2 C pz 67 0.142886 3 C px + 112 -0.142886 4 C px 32 -0.139841 2 C pz + 24 -0.114848 2 C pz 74 0.110103 3 C s + + Vector 10 Occ=1.000000D+00 E=-4.413530D-01 Symmetry=a" + MO Center= 4.2D-01, -1.7D-01, 1.6D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 0.206571 3 C py 117 -0.206571 4 C py - 76 0.180089 3 C py 121 -0.180089 4 C py - - Vector 11 Occ=1.000000D+00 E=-4.115257D-01 Symmetry=a" - MO Center= -9.1D-02, 8.1D-02, -5.8D-14, r^2= 3.0D+00 + 72 0.206576 3 C py 117 -0.206576 4 C py + 76 0.180084 3 C py 121 -0.180084 4 C py + 68 0.145102 3 C py 113 -0.145102 4 C py + 232 -0.138256 9 H s 251 0.138256 10 H s + 231 -0.117534 9 H s 250 0.117534 10 H s + + Vector 11 Occ=1.000000D+00 E=-4.115308D-01 Symmetry=a" + MO Center= -9.1D-02, 8.1D-02, 2.3D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.217414 3 C pz 122 0.217414 4 C pz - 73 0.212141 3 C pz 118 0.212141 4 C pz - 28 -0.187703 2 C pz 69 0.152126 3 C pz - 114 0.152126 4 C pz 156 0.152199 5 H s - 175 -0.152199 6 H s - - Vector 12 Occ=1.000000D+00 E=-4.034073D-01 Symmetry=a' - MO Center= -2.2D-01, 8.5D-02, 3.7D-14, r^2= 2.9D+00 + 77 0.217469 3 C pz 122 0.217469 4 C pz + 73 0.212154 3 C pz 118 0.212154 4 C pz + 28 -0.187782 2 C pz 69 0.152142 3 C pz + 114 0.152142 4 C pz 156 0.152157 5 H s + 175 -0.152157 6 H s 24 -0.145768 2 C pz + + Vector 12 Occ=1.000000D+00 E=-4.033921D-01 Symmetry=a' + MO Center= -2.2D-01, 8.5D-02, -1.2D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.253517 2 C s 2 0.207212 1 H s - 75 0.204510 3 C px 120 0.204510 4 C px - 26 -0.181056 2 C px 71 0.163623 3 C px - 116 0.163623 4 C px - - Vector 13 Occ=0.000000D+00 E=-8.637058D-03 Symmetry=a' - MO Center= -4.7D-01, 4.1D-01, -1.2D-15, r^2= 5.6D+00 + 29 0.253830 2 C s 2 0.207240 1 H s + 75 0.204558 3 C px 120 0.204558 4 C px + 26 -0.181141 2 C px 71 0.163581 3 C px + 116 0.163581 4 C px 22 -0.146775 2 C px + 1 0.145458 1 H s 74 -0.143239 3 C s + + Vector 13 Occ=0.000000D+00 E=-8.795910D-03 Symmetry=a' + MO Center= -4.7D-01, 4.2D-01, -2.4D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.473623 3 C s 123 1.473623 4 C s - 33 -1.190905 2 C s 35 -0.636419 2 C py - 234 -0.584772 9 H s 253 -0.584772 10 H s - 233 -0.443496 9 H s 252 -0.443496 10 H s - 74 0.437292 3 C s 119 0.437292 4 C s - - Vector 14 Occ=0.000000D+00 E= 3.556228D-03 Symmetry=a' - MO Center= 9.5D-02, -2.6D-01, 9.0D-15, r^2= 1.5D+01 + 78 1.546340 3 C s 123 1.546340 4 C s + 33 -1.248424 2 C s 35 -0.636800 2 C py + 234 -0.597009 9 H s 253 -0.597009 10 H s + 233 -0.444330 9 H s 252 -0.444330 10 H s + 74 0.438241 3 C s 119 0.438241 4 C s + + Vector 14 Occ=0.000000D+00 E= 3.148477D-03 Symmetry=a' + MO Center= 1.0D-01, -2.7D-01, -6.2D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.907665 3 C s 123 4.907665 4 C s - 33 -3.342578 2 C s 34 -1.354288 2 C px - 4 -1.059974 1 H s 196 -1.035784 7 H s - 215 -1.035784 8 H s 158 -0.994074 5 H s - 177 -0.994074 6 H s 29 0.960468 2 C s - - Vector 15 Occ=0.000000D+00 E= 2.021245D-02 Symmetry=a" - MO Center= -3.7D-02, 8.6D-02, -5.0D-14, r^2= 2.1D+01 + 78 4.876765 3 C s 123 4.876765 4 C s + 33 -3.306622 2 C s 34 -1.340939 2 C px + 4 -1.051059 1 H s 196 -1.037624 7 H s + 215 -1.037624 8 H s 158 -0.981394 5 H s + 177 -0.981394 6 H s 29 0.948938 2 C s + + Vector 15 Occ=0.000000D+00 E= 1.975137D-02 Symmetry=a" + MO Center= -3.0D-02, 7.9D-02, -3.6D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 5.824908 3 C s 123 -5.824908 4 C s - 158 -1.791581 5 H s 177 1.791581 6 H s - 196 -1.355307 7 H s 215 1.355307 8 H s - 234 -1.187280 9 H s 253 1.187280 10 H s - 36 -0.991165 2 C pz 74 0.601835 3 C s - - Vector 16 Occ=0.000000D+00 E= 2.295484D-02 Symmetry=a' - MO Center= -5.2D-01, 1.9D-01, -4.1D-15, r^2= 1.7D+01 + 78 5.838982 3 C s 123 -5.838982 4 C s + 158 -1.785579 5 H s 177 1.785579 6 H s + 196 -1.355724 7 H s 215 1.355724 8 H s + 234 -1.201482 9 H s 253 1.201482 10 H s + 36 -0.997639 2 C pz 74 0.592178 3 C s + + Vector 16 Occ=0.000000D+00 E= 2.243860D-02 Symmetry=a' + MO Center= -5.2D-01, 1.9D-01, -4.1D-13, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.501605 1 H s 33 -2.813418 2 C s - 34 1.636547 2 C px 196 -1.458037 7 H s - 215 -1.458037 8 H s 78 1.233725 3 C s - 123 1.233725 4 C s 29 -0.629799 2 C s - 3 0.418851 1 H s 234 -0.404439 9 H s - - Vector 17 Occ=0.000000D+00 E= 3.141888D-02 Symmetry=a' - MO Center= 6.7D-01, -8.7D-01, -8.6D-15, r^2= 1.6D+01 + 4 3.495008 1 H s 33 -2.771740 2 C s + 34 1.633495 2 C px 196 -1.459684 7 H s + 215 -1.459684 8 H s 78 1.212085 3 C s + 123 1.212085 4 C s 29 -0.618156 2 C s + 158 0.407693 5 H s 177 0.407693 6 H s + + Vector 17 Occ=0.000000D+00 E= 3.068145D-02 Symmetry=a' + MO Center= 6.8D-01, -8.6D-01, -6.9D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.180042 2 C s 234 -2.316841 9 H s - 253 -2.316841 10 H s 78 -2.122745 3 C s - 123 -2.122745 4 C s 158 1.295826 5 H s - 177 1.295826 6 H s 196 1.296027 7 H s - 215 1.296027 8 H s 34 0.791127 2 C px - - Vector 18 Occ=0.000000D+00 E= 5.015583D-02 Symmetry=a' - MO Center= -3.6D-01, 4.7D-01, 5.2D-12, r^2= 2.0D+01 + 33 3.212037 2 C s 234 -2.327173 9 H s + 253 -2.327173 10 H s 78 -2.137184 3 C s + 123 -2.137184 4 C s 196 1.312551 7 H s + 215 1.312551 8 H s 158 1.289879 5 H s + 177 1.289879 6 H s 34 0.799711 2 C px + + Vector 18 Occ=0.000000D+00 E= 4.968786D-02 Symmetry=a' + MO Center= -3.7D-01, 4.7D-01, -2.5D-12, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.976007 2 C s 78 -5.570193 3 C s - 123 -5.570193 4 C s 158 3.348138 5 H s - 177 3.348138 6 H s 4 -3.294100 1 H s - 79 1.522436 3 C px 124 1.522436 4 C px - 196 -1.489992 7 H s 215 -1.489992 8 H s - - Vector 19 Occ=0.000000D+00 E= 5.369974D-02 Symmetry=a" - MO Center= 2.3D-01, -8.6D-04, -5.0D-12, r^2= 2.2D+01 + 33 9.982792 2 C s 78 -5.566653 3 C s + 123 -5.566653 4 C s 158 3.351751 5 H s + 177 3.351751 6 H s 4 -3.302595 1 H s + 79 1.519515 3 C px 124 1.519515 4 C px + 196 -1.490388 7 H s 215 -1.490388 8 H s + + Vector 19 Occ=0.000000D+00 E= 5.314446D-02 Symmetry=a" + MO Center= 2.2D-01, -1.9D-02, 7.2D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.640556 3 C s 123 -6.640556 4 C s - 158 3.932164 5 H s 177 -3.932164 6 H s - 234 -2.839985 9 H s 253 2.839985 10 H s - 196 -2.751991 7 H s 215 2.751991 8 H s - 81 -2.343600 3 C pz 126 -2.343600 4 C pz - - Vector 20 Occ=0.000000D+00 E= 6.130458D-02 Symmetry=a" - MO Center= 1.1D+00, -1.1D-01, 1.1D-13, r^2= 2.0D+01 + 78 6.608805 3 C s 123 -6.608805 4 C s + 158 3.932339 5 H s 177 -3.932339 6 H s + 234 -2.870433 9 H s 253 2.870433 10 H s + 196 -2.716586 7 H s 215 2.716586 8 H s + 81 -2.330407 3 C pz 126 -2.330407 4 C pz + + Vector 20 Occ=0.000000D+00 E= 6.066245D-02 Symmetry=a" + MO Center= 1.1D+00, -9.5D-02, -4.1D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 3.652802 7 H s 215 -3.652802 8 H s - 234 -2.966680 9 H s 253 2.966680 10 H s - 195 -1.148543 7 H s 214 1.148543 8 H s - 233 0.841877 9 H s 252 -0.841877 10 H s - 80 -0.533661 3 C py 125 0.533661 4 C py - - Vector 21 Occ=0.000000D+00 E= 7.718225D-02 Symmetry=a' - MO Center= 2.6D-01, 2.4D-01, -1.3D-12, r^2= 1.2D+01 + 196 3.691135 7 H s 215 -3.691135 8 H s + 234 -2.952871 9 H s 253 2.952871 10 H s + 195 -1.153609 7 H s 214 1.153609 8 H s + 233 0.851576 9 H s 252 -0.851576 10 H s + 80 -0.533322 3 C py 125 0.533322 4 C py + + Vector 21 Occ=0.000000D+00 E= 7.678888D-02 Symmetry=a' + MO Center= 2.6D-01, 2.4D-01, 1.5D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 4.931496 2 C s 78 -2.203835 3 C s - 123 -2.203835 4 C s 34 2.007886 2 C px - 79 -1.510799 3 C px 80 1.504124 3 C py - 124 -1.510799 4 C px 125 1.504124 4 C py - 234 1.418929 9 H s 253 1.418929 10 H s - - Vector 22 Occ=0.000000D+00 E= 8.639849D-02 Symmetry=a' - MO Center= 8.3D-02, -1.4D-01, -3.1D-12, r^2= 1.4D+01 + 33 4.991672 2 C s 78 -2.254358 3 C s + 123 -2.254358 4 C s 34 2.048110 2 C px + 79 -1.518272 3 C px 124 -1.518272 4 C px + 80 1.498592 3 C py 125 1.498592 4 C py + 234 1.417471 9 H s 253 1.417471 10 H s + + Vector 22 Occ=0.000000D+00 E= 8.600102D-02 Symmetry=a' + MO Center= 7.7D-02, -1.3D-01, -2.6D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 16.924763 2 C s 78 -10.809779 3 C s - 123 -10.809779 4 C s 34 7.883590 2 C px - 4 5.699638 1 H s 81 4.516686 3 C pz - 126 -4.516686 4 C pz 196 2.460833 7 H s - 215 2.460833 8 H s 158 -2.193224 5 H s - - Vector 23 Occ=0.000000D+00 E= 1.119877D-01 Symmetry=a" - MO Center= -3.1D-01, -1.4D-01, 1.9D-11, r^2= 1.5D+01 + 33 16.934904 2 C s 78 -10.793892 3 C s + 123 -10.793892 4 C s 34 7.879855 2 C px + 4 5.701600 1 H s 81 4.518799 3 C pz + 126 -4.518799 4 C pz 196 2.455746 7 H s + 215 2.455746 8 H s 158 -2.193562 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.116424D-01 Symmetry=a" + MO Center= -3.0D-01, -1.4D-01, -5.9D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 4.255949 7 H s 215 -4.255949 8 H s - 79 -2.218086 3 C px 124 2.218086 4 C px - 158 -1.666355 5 H s 177 1.666355 6 H s - 81 -1.433353 3 C pz 126 -1.433353 4 C pz - 195 1.215395 7 H s 214 -1.215395 8 H s - - Vector 24 Occ=0.000000D+00 E= 1.137086D-01 Symmetry=a' - MO Center= -3.3D-01, -7.5D-02, -2.2D-11, r^2= 1.5D+01 + 196 4.254962 7 H s 215 -4.254962 8 H s + 79 -2.220658 3 C px 124 2.220658 4 C px + 158 -1.655132 5 H s 177 1.655132 6 H s + 81 -1.456535 3 C pz 126 -1.456535 4 C pz + 195 1.210907 7 H s 214 -1.210907 8 H s + + Vector 24 Occ=0.000000D+00 E= 1.132798D-01 Symmetry=a' + MO Center= -3.3D-01, -7.0D-02, -1.3D-11, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 18.939062 2 C s 78 -8.380363 3 C s - 123 -8.380363 4 C s 80 2.787338 3 C py - 125 2.787338 4 C py 79 2.735431 3 C px - 124 2.735431 4 C px 81 2.672957 3 C pz - 126 -2.672957 4 C pz 196 -2.419494 7 H s - - Vector 25 Occ=0.000000D+00 E= 1.203708D-01 Symmetry=a" - MO Center= -6.1D-02, 3.2D-01, -7.6D-13, r^2= 1.5D+01 + 33 19.120805 2 C s 78 -8.445883 3 C s + 123 -8.445883 4 C s 80 2.770517 3 C py + 125 2.770517 4 C py 79 2.745010 3 C px + 124 2.745010 4 C px 81 2.695135 3 C pz + 126 -2.695135 4 C pz 196 -2.411214 7 H s + + Vector 25 Occ=0.000000D+00 E= 1.199502D-01 Symmetry=a" + MO Center= -6.5D-02, 3.2D-01, -9.1D-12, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 5.823884 3 C s 123 -5.823884 4 C s - 234 4.434693 9 H s 253 -4.434693 10 H s - 80 3.414258 3 C py 125 -3.414258 4 C py - 81 -3.228380 3 C pz 126 -3.228380 4 C pz - 36 -3.042175 2 C pz 196 -2.936217 7 H s - - Vector 26 Occ=0.000000D+00 E= 1.250168D-01 Symmetry=a' - MO Center= 2.5D-01, -4.3D-01, 1.9D-11, r^2= 1.9D+01 + 78 5.827544 3 C s 123 -5.827544 4 C s + 234 4.432909 9 H s 253 -4.432909 10 H s + 80 3.415719 3 C py 125 -3.415719 4 C py + 81 -3.241446 3 C pz 126 -3.241446 4 C pz + 36 -3.046459 2 C pz 196 -2.950813 7 H s + + Vector 26 Occ=0.000000D+00 E= 1.246197D-01 Symmetry=a' + MO Center= 2.5D-01, -4.3D-01, 3.7D-11, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 13.818817 3 C s 123 13.818817 4 C s - 29 5.929223 2 C s 33 -3.224221 2 C s - 34 -3.197703 2 C px 234 -2.907613 9 H s - 253 -2.907613 10 H s 158 -2.563095 5 H s - 177 -2.563095 6 H s 233 -2.374882 9 H s - - Vector 27 Occ=0.000000D+00 E= 1.303891D-01 Symmetry=a" - MO Center= -5.5D-02, -6.5D-02, -4.8D-12, r^2= 1.6D+01 + 78 13.778579 3 C s 123 13.778579 4 C s + 29 5.938015 2 C s 34 -3.200818 2 C px + 33 -3.162037 2 C s 234 -2.910812 9 H s + 253 -2.910812 10 H s 158 -2.538590 5 H s + 177 -2.538590 6 H s 233 -2.371840 9 H s + + Vector 27 Occ=0.000000D+00 E= 1.299425D-01 Symmetry=a" + MO Center= -5.7D-02, -6.4D-02, 2.5D-11, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 21.914196 3 C s 123 -21.914196 4 C s - 36 -16.240528 2 C pz 79 -7.966085 3 C px - 124 7.966085 4 C px 196 3.499280 7 H s - 215 -3.499280 8 H s 158 -3.466655 5 H s - 177 3.466655 6 H s 157 -2.725508 5 H s - - Vector 28 Occ=0.000000D+00 E= 1.391907D-01 Symmetry=a' - MO Center= -6.9D-01, -1.8D-01, 4.1D-13, r^2= 1.4D+01 + 78 21.946772 3 C s 123 -21.946772 4 C s + 36 -16.265562 2 C pz 79 -7.973157 3 C px + 124 7.973157 4 C px 196 3.499609 7 H s + 215 -3.499609 8 H s 158 -3.462312 5 H s + 177 3.462312 6 H s 157 -2.727141 5 H s + + Vector 28 Occ=0.000000D+00 E= 1.386121D-01 Symmetry=a' + MO Center= -6.9D-01, -1.7D-01, -3.0D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 4.555918 2 C py 33 -3.340939 2 C s - 80 -3.241281 3 C py 125 -3.241281 4 C py - 196 2.400744 7 H s 215 2.400744 8 H s - 158 -2.365761 5 H s 177 -2.365761 6 H s - 79 -2.262164 3 C px 124 -2.262164 4 C px - - Vector 29 Occ=0.000000D+00 E= 1.459830D-01 Symmetry=a" - MO Center= 5.0D-01, 2.7D-01, -2.8D-11, r^2= 2.0D+01 + 35 4.567427 2 C py 80 -3.270537 3 C py + 125 -3.270537 4 C py 33 -3.166319 2 C s + 196 2.415204 7 H s 215 2.415204 8 H s + 158 -2.360760 5 H s 177 -2.360760 6 H s + 79 -2.254394 3 C px 124 -2.254394 4 C px + + Vector 29 Occ=0.000000D+00 E= 1.456780D-01 Symmetry=a" + MO Center= 4.9D-01, 2.7D-01, -3.6D-11, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 11.178966 3 C s 123 -11.178966 4 C s - 196 -4.819299 7 H s 215 4.819299 8 H s - 158 -3.531647 5 H s 177 3.531647 6 H s - 234 -2.515232 9 H s 253 2.515232 10 H s - 157 -2.413972 5 H s 176 2.413972 6 H s - - Vector 30 Occ=0.000000D+00 E= 1.467575D-01 Symmetry=a' - MO Center= -7.0D-01, 1.1D-01, 1.9D-11, r^2= 1.6D+01 + 78 11.063102 3 C s 123 -11.063102 4 C s + 196 -4.806563 7 H s 215 4.806563 8 H s + 158 -3.557076 5 H s 177 3.557076 6 H s + 234 -2.485805 9 H s 253 2.485805 10 H s + 81 2.428689 3 C pz 126 2.428689 4 C pz + + Vector 30 Occ=0.000000D+00 E= 1.464100D-01 Symmetry=a' + MO Center= -7.0D-01, 1.1D-01, -4.9D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 20.821679 2 C s 78 -10.935651 3 C s - 123 -10.935651 4 C s 4 -9.828790 1 H s - 34 -5.963339 2 C px 3 -4.101344 1 H s - 158 2.337672 5 H s 177 2.337672 6 H s - 196 2.046471 7 H s 215 2.046471 8 H s - - Vector 31 Occ=0.000000D+00 E= 1.695506D-01 Symmetry=a' - MO Center= -4.4D-01, 1.9D-01, 5.5D-10, r^2= 1.6D+01 + 33 21.039129 2 C s 78 -11.057062 3 C s + 123 -11.057062 4 C s 4 -9.826126 1 H s + 34 -5.929395 2 C px 3 -4.131375 1 H s + 158 2.362523 5 H s 177 2.362523 6 H s + 196 2.049769 7 H s 215 2.049769 8 H s + + Vector 31 Occ=0.000000D+00 E= 1.691408D-01 Symmetry=a' + MO Center= -4.4D-01, 1.9D-01, -5.1D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 48.948171 2 C s 78 -27.939423 3 C s - 123 -27.939423 4 C s 34 10.629199 2 C px - 81 5.218765 3 C pz 126 -5.218765 4 C pz - 80 -3.912962 3 C py 125 -3.912962 4 C py - 79 3.797151 3 C px 124 3.797151 4 C px - - Vector 32 Occ=0.000000D+00 E= 1.709232D-01 Symmetry=a" - MO Center= 6.4D-01, -4.4D-01, -5.6D-10, r^2= 1.9D+01 + 33 48.914762 2 C s 78 -27.949568 3 C s + 123 -27.949568 4 C s 34 10.667987 2 C px + 81 5.215331 3 C pz 126 -5.215331 4 C pz + 80 -3.904725 3 C py 125 -3.904725 4 C py + 79 3.795611 3 C px 124 3.795611 4 C px + + Vector 32 Occ=0.000000D+00 E= 1.704979D-01 Symmetry=a" + MO Center= 6.5D-01, -4.4D-01, 1.9D-11, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 38.105706 3 C s 123 -38.105706 4 C s - 36 -16.009190 2 C pz 81 -11.384563 3 C pz - 126 -11.384563 4 C pz 158 6.890954 5 H s - 177 -6.890954 6 H s 234 -5.795010 9 H s - 253 5.795010 10 H s 233 -3.990243 9 H s - - Vector 33 Occ=0.000000D+00 E= 1.960585D-01 Symmetry=a' - MO Center= 6.8D-01, 5.2D-01, 1.1D-12, r^2= 1.1D+01 + 78 38.173701 3 C s 123 -38.173701 4 C s + 36 -16.020326 2 C pz 81 -11.396882 3 C pz + 126 -11.396882 4 C pz 158 6.889704 5 H s + 177 -6.889704 6 H s 234 -5.802700 9 H s + 253 5.802700 10 H s 233 -4.010822 9 H s + + Vector 33 Occ=0.000000D+00 E= 1.957275D-01 Symmetry=a' + MO Center= 6.8D-01, 5.2D-01, -1.8D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.794671 2 C s 34 7.567339 2 C px - 78 -7.033235 3 C s 123 -7.033235 4 C s - 4 5.581283 1 H s 3 3.086618 1 H s - 195 -3.027208 7 H s 214 -3.027208 8 H s - 196 2.603772 7 H s 215 2.603772 8 H s - - Vector 34 Occ=0.000000D+00 E= 2.137933D-01 Symmetry=a' - MO Center= -1.2D-01, -1.2D-01, 4.7D-12, r^2= 1.2D+01 + 33 8.808596 2 C s 34 7.581222 2 C px + 78 -7.039352 3 C s 123 -7.039352 4 C s + 4 5.586365 1 H s 3 3.113246 1 H s + 195 -3.038615 7 H s 214 -3.038615 8 H s + 196 2.592584 7 H s 215 2.592584 8 H s + + Vector 34 Occ=0.000000D+00 E= 2.134428D-01 Symmetry=a' + MO Center= -1.2D-01, -1.2D-01, 5.1D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 39.248099 2 C s 78 -24.719670 3 C s - 123 -24.719670 4 C s 34 12.674012 2 C px - 81 5.291554 3 C pz 126 -5.291554 4 C pz - 4 4.807305 1 H s 3 4.613305 1 H s - 29 -4.107972 2 C s 157 3.377158 5 H s - - Vector 35 Occ=0.000000D+00 E= 2.246833D-01 Symmetry=a" - MO Center= 9.5D-01, 1.8D-01, -5.6D-13, r^2= 1.2D+01 + 33 39.218115 2 C s 78 -24.705341 3 C s + 123 -24.705341 4 C s 34 12.673440 2 C px + 81 5.286578 3 C pz 126 -5.286578 4 C pz + 4 4.809638 1 H s 3 4.622859 1 H s + 29 -4.116577 2 C s 157 3.384925 5 H s + + Vector 35 Occ=0.000000D+00 E= 2.244560D-01 Symmetry=a" + MO Center= 9.4D-01, 1.8D-01, -2.8D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 4.731054 7 H s 215 -4.731054 8 H s - 78 -3.927598 3 C s 123 3.927598 4 C s - 195 -2.816675 7 H s 214 2.816675 8 H s - 234 -2.603053 9 H s 253 2.603053 10 H s - 233 2.507710 9 H s 252 -2.507710 10 H s - - Vector 36 Occ=0.000000D+00 E= 2.283770D-01 Symmetry=a" - MO Center= -2.7D-01, -1.9D-02, 4.1D-12, r^2= 1.2D+01 + 196 4.723550 7 H s 215 -4.723550 8 H s + 78 -3.953219 3 C s 123 3.953219 4 C s + 195 -2.816774 7 H s 214 2.816774 8 H s + 234 -2.589257 9 H s 253 2.589257 10 H s + 233 2.514571 9 H s 252 -2.514571 10 H s + + Vector 36 Occ=0.000000D+00 E= 2.280461D-01 Symmetry=a" + MO Center= -2.7D-01, -1.9D-02, 6.5D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 6.792064 3 C s 123 -6.792064 4 C s - 157 5.474074 5 H s 176 -5.474074 6 H s - 36 -4.996184 2 C pz 81 -3.772199 3 C pz - 126 -3.772199 4 C pz 233 -2.635082 9 H s - 252 2.635082 10 H s 234 1.643733 9 H s - - Vector 37 Occ=0.000000D+00 E= 2.291142D-01 Symmetry=a' - MO Center= -7.9D-01, -4.9D-01, -1.3D-14, r^2= 1.0D+01 + 78 6.735088 3 C s 123 -6.735088 4 C s + 157 5.480351 5 H s 176 -5.480351 6 H s + 36 -4.967669 2 C pz 81 -3.752751 3 C pz + 126 -3.752751 4 C pz 233 -2.635963 9 H s + 252 2.635963 10 H s 234 1.646491 9 H s + + Vector 37 Occ=0.000000D+00 E= 2.287552D-01 Symmetry=a' + MO Center= -7.9D-01, -4.9D-01, -9.0D-11, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 7.499459 1 H s 29 -4.192590 2 C s - 233 3.917778 9 H s 252 3.917778 10 H s - 78 -3.824253 3 C s 123 -3.824253 4 C s - 30 2.514421 2 C px 34 2.315192 2 C px - 157 -1.449929 5 H s 176 -1.449929 6 H s - - Vector 38 Occ=0.000000D+00 E= 2.591357D-01 Symmetry=a' - MO Center= 3.6D-01, 6.0D-02, -1.1D-12, r^2= 1.2D+01 + 3 7.501961 1 H s 29 -4.226350 2 C s + 78 -3.922913 3 C s 123 -3.922913 4 C s + 233 3.935331 9 H s 252 3.935331 10 H s + 30 2.508018 2 C px 34 2.319544 2 C px + 157 -1.434302 5 H s 176 -1.434302 6 H s + + Vector 38 Occ=0.000000D+00 E= 2.586322D-01 Symmetry=a' + MO Center= 3.5D-01, 6.0D-02, 1.3D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 32.195733 2 C s 78 -27.911898 3 C s - 123 -27.911898 4 C s 195 6.413017 7 H s - 214 6.413017 8 H s 157 6.283185 5 H s - 176 6.283185 6 H s 233 5.980094 9 H s - 252 5.980094 10 H s 74 -4.694551 3 C s - - Vector 39 Occ=0.000000D+00 E= 2.921492D-01 Symmetry=a" - MO Center= 7.0D-01, -1.9D-01, 1.3D-11, r^2= 1.2D+01 + 33 32.230372 2 C s 78 -27.947351 3 C s + 123 -27.947351 4 C s 195 6.426847 7 H s + 214 6.426847 8 H s 157 6.298919 5 H s + 176 6.298919 6 H s 233 5.986749 9 H s + 252 5.986749 10 H s 74 -4.699166 3 C s + + Vector 39 Occ=0.000000D+00 E= 2.916895D-01 Symmetry=a" + MO Center= 7.0D-01, -1.9D-01, -8.0D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 41.321434 3 C s 123 -41.321434 4 C s - 36 -10.998141 2 C pz 233 -8.206598 9 H s - 252 8.206598 10 H s 195 -7.841265 7 H s - 214 7.841265 8 H s 81 -7.665404 3 C pz - 126 -7.665404 4 C pz 74 6.594123 3 C s - - Vector 40 Occ=0.000000D+00 E= 3.112565D-01 Symmetry=a' - MO Center= 3.6D-02, -2.4D-02, -1.8D-12, r^2= 7.3D+00 + 78 41.350518 3 C s 123 -41.350518 4 C s + 36 -10.992395 2 C pz 233 -8.222853 9 H s + 252 8.222853 10 H s 195 -7.862507 7 H s + 214 7.862507 8 H s 81 -7.660035 3 C pz + 126 -7.660035 4 C pz 74 6.618380 3 C s + + Vector 40 Occ=0.000000D+00 E= 3.111118D-01 Symmetry=a' + MO Center= 3.7D-02, -2.5D-02, -2.2D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 8.176688 2 C s 78 5.591104 3 C s - 123 5.591104 4 C s 33 -3.932888 2 C s - 158 -2.585766 5 H s 177 -2.585766 6 H s - 77 2.460623 3 C pz 122 -2.460623 4 C pz - 157 -2.045718 5 H s 176 -2.045718 6 H s - - Vector 41 Occ=0.000000D+00 E= 3.234203D-01 Symmetry=a' - MO Center= 4.2D-01, -1.0D-01, -2.3D-12, r^2= 9.2D+00 + 29 8.192569 2 C s 78 5.619523 3 C s + 123 5.619523 4 C s 33 -3.983651 2 C s + 158 -2.584029 5 H s 177 -2.584029 6 H s + 77 2.468588 3 C pz 122 -2.468588 4 C pz + 157 -2.066662 5 H s 176 -2.066662 6 H s + + Vector 41 Occ=0.000000D+00 E= 3.231014D-01 Symmetry=a' + MO Center= 4.2D-01, -9.9D-02, 1.5D-12, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 5.156549 2 C s 157 5.067998 5 H s - 176 5.067998 6 H s 78 -4.188069 3 C s - 123 -4.188069 4 C s 75 3.115352 3 C px - 120 3.115352 4 C px 195 -2.961372 7 H s - 214 -2.961372 8 H s 4 2.821948 1 H s - - Vector 42 Occ=0.000000D+00 E= 3.290582D-01 Symmetry=a" - MO Center= -1.0D-01, 2.0D-01, 2.7D-13, r^2= 8.5D+00 + 33 5.127012 2 C s 157 5.060597 5 H s + 176 5.060597 6 H s 78 -4.171820 3 C s + 123 -4.171820 4 C s 75 3.121233 3 C px + 120 3.121233 4 C px 195 -2.960500 7 H s + 214 -2.960500 8 H s 4 2.835445 1 H s + + Vector 42 Occ=0.000000D+00 E= 3.288639D-01 Symmetry=a" + MO Center= -1.0D-01, 2.0D-01, -1.3D-12, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 4.426139 2 C pz 195 3.882515 7 H s - 214 -3.882515 8 H s 233 -3.661749 9 H s - 252 3.661749 10 H s 78 -3.419709 3 C s - 123 3.419709 4 C s 76 -2.143730 3 C py - 121 2.143730 4 C py 81 1.877389 3 C pz - - Vector 43 Occ=0.000000D+00 E= 3.475022D-01 Symmetry=a' - MO Center= -7.6D-02, 1.1D-01, 1.6D-12, r^2= 9.0D+00 + 36 4.397844 2 C pz 195 3.892436 7 H s + 214 -3.892436 8 H s 233 -3.665175 9 H s + 252 3.665175 10 H s 78 -3.397320 3 C s + 123 3.397320 4 C s 76 -2.149862 3 C py + 121 2.149862 4 C py 81 1.867451 3 C pz + + Vector 43 Occ=0.000000D+00 E= 3.472255D-01 Symmetry=a' + MO Center= -7.6D-02, 1.1D-01, 1.0D-11, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.988647 2 C s 3 -4.621658 1 H s - 233 3.662043 9 H s 252 3.662043 10 H s - 195 -3.206311 7 H s 214 -3.206311 8 H s - 78 -3.083168 3 C s 123 -3.083168 4 C s - 80 2.713564 3 C py 125 2.713564 4 C py - - Vector 44 Occ=0.000000D+00 E= 3.497792D-01 Symmetry=a" - MO Center= 2.7D-01, -2.5D-01, -1.5D-12, r^2= 7.7D+00 + 33 8.986219 2 C s 3 -4.621596 1 H s + 233 3.650868 9 H s 252 3.650868 10 H s + 195 -3.213230 7 H s 214 -3.213230 8 H s + 78 -3.076375 3 C s 123 -3.076375 4 C s + 80 2.709502 3 C py 125 2.709502 4 C py + + Vector 44 Occ=0.000000D+00 E= 3.495950D-01 Symmetry=a" + MO Center= 2.7D-01, -2.5D-01, -1.0D-11, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 -4.765329 7 H s 214 4.765329 8 H s - 36 4.710605 2 C pz 79 3.382222 3 C px - 124 -3.382222 4 C px 32 3.198049 2 C pz - 196 -3.115687 7 H s 215 3.115687 8 H s - 75 2.087916 3 C px 120 -2.087916 4 C px - - Vector 45 Occ=0.000000D+00 E= 3.804721D-01 Symmetry=a" - MO Center= -4.9D-01, 9.9D-02, 1.2D-12, r^2= 9.1D+00 + 195 -4.749725 7 H s 214 4.749725 8 H s + 36 4.709878 2 C pz 79 3.380104 3 C px + 124 -3.380104 4 C px 32 3.206606 2 C pz + 196 -3.113726 7 H s 215 3.113726 8 H s + 75 2.089183 3 C px 120 -2.089183 4 C px + + Vector 45 Occ=0.000000D+00 E= 3.802280D-01 Symmetry=a" + MO Center= -4.9D-01, 9.8D-02, 6.4D-12, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 18.298094 3 C s 123 -18.298094 4 C s - 36 -8.462484 2 C pz 233 -6.041638 9 H s - 252 6.041638 10 H s 32 3.978786 2 C pz - 75 3.228430 3 C px 120 -3.228430 4 C px - 195 -3.115728 7 H s 214 3.115728 8 H s - - Vector 46 Occ=0.000000D+00 E= 3.893616D-01 Symmetry=a' - MO Center= -2.9D-02, 2.4D-01, -1.3D-12, r^2= 7.9D+00 + 78 18.256731 3 C s 123 -18.256731 4 C s + 36 -8.448575 2 C pz 233 -6.038285 9 H s + 252 6.038285 10 H s 32 3.979498 2 C pz + 75 3.230188 3 C px 120 -3.230188 4 C px + 195 -3.111386 7 H s 214 3.111386 8 H s + + Vector 46 Occ=0.000000D+00 E= 3.891200D-01 Symmetry=a' + MO Center= -2.8D-02, 2.4D-01, 6.2D-13, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 15.716774 2 C s 78 -12.581903 3 C s - 123 -12.581903 4 C s 34 9.962950 2 C px - 29 -9.898189 2 C s 3 6.915827 1 H s - 4 5.478759 1 H s 157 3.596044 5 H s - 176 3.596044 6 H s 77 -3.361899 3 C pz - - Vector 47 Occ=0.000000D+00 E= 4.053957D-01 Symmetry=a" - MO Center= 6.8D-01, 4.2D-02, -4.9D-13, r^2= 9.0D+00 + 33 15.742744 2 C s 78 -12.605393 3 C s + 123 -12.605393 4 C s 29 -9.933711 2 C s + 34 9.966903 2 C px 3 6.920696 1 H s + 4 5.476772 1 H s 157 3.596080 5 H s + 176 3.596080 6 H s 77 -3.372403 3 C pz + + Vector 47 Occ=0.000000D+00 E= 4.051374D-01 Symmetry=a" + MO Center= 6.8D-01, 4.1D-02, -1.1D-12, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 6.446631 5 H s 176 -6.446631 6 H s - 81 -3.579714 3 C pz 126 -3.579714 4 C pz - 79 3.118120 3 C px 124 -3.118120 4 C px - 158 3.065405 5 H s 177 -3.065405 6 H s - 233 -2.740196 9 H s 252 2.740196 10 H s - - Vector 48 Occ=0.000000D+00 E= 4.156420D-01 Symmetry=a' - MO Center= 7.9D-02, -3.2D-01, -1.4D-12, r^2= 7.2D+00 + 157 6.445453 5 H s 176 -6.445453 6 H s + 81 -3.567481 3 C pz 126 -3.567481 4 C pz + 79 3.114944 3 C px 124 -3.114944 4 C px + 158 3.059049 5 H s 177 -3.059049 6 H s + 233 -2.728539 9 H s 252 2.728539 10 H s + + Vector 48 Occ=0.000000D+00 E= 4.155229D-01 Symmetry=a' + MO Center= 7.9D-02, -3.2D-01, 2.5D-12, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 24.011472 2 C s 78 -17.353133 3 C s - 123 -17.353133 4 C s 29 -8.580325 2 C s - 34 7.386426 2 C px 195 3.088276 7 H s - 214 3.088276 8 H s 77 -2.843318 3 C pz - 122 2.843318 4 C pz 81 2.753570 3 C pz - - Vector 49 Occ=0.000000D+00 E= 4.269227D-01 Symmetry=a' - MO Center= -4.7D-01, 2.5D-02, -4.3D-13, r^2= 7.2D+00 + 33 24.101964 2 C s 78 -17.362392 3 C s + 123 -17.362392 4 C s 29 -8.536564 2 C s + 34 7.364964 2 C px 195 3.096970 7 H s + 214 3.096970 8 H s 77 -2.843449 3 C pz + 122 2.843449 4 C pz 81 2.756589 3 C pz + + Vector 49 Occ=0.000000D+00 E= 4.266448D-01 Symmetry=a' + MO Center= -4.7D-01, 2.5D-02, 1.5D-12, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 29.186387 2 C s 78 -11.604375 3 C s - 123 -11.604375 4 C s 3 -6.639493 1 H s - 34 3.102659 2 C px 29 3.070253 2 C s - 157 2.899363 5 H s 176 2.899363 6 H s - 30 -2.850828 2 C px 81 2.446898 3 C pz - - Vector 50 Occ=0.000000D+00 E= 4.408399D-01 Symmetry=a" - MO Center= 4.2D-02, -2.0D-01, -1.3D-14, r^2= 6.8D+00 + 33 29.029223 2 C s 78 -11.506557 3 C s + 123 -11.506557 4 C s 3 -6.632846 1 H s + 29 3.132240 2 C s 34 3.072718 2 C px + 157 2.886483 5 H s 176 2.886483 6 H s + 30 -2.834934 2 C px 81 2.431182 3 C pz + + Vector 50 Occ=0.000000D+00 E= 4.408110D-01 Symmetry=a" + MO Center= 4.2D-02, -2.0D-01, -5.0D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 3.788359 2 C pz 74 -3.159103 3 C s - 119 3.159103 4 C s 77 3.062707 3 C pz - 122 3.062707 4 C pz 51 2.873645 2 C dxz - 157 -2.122080 5 H s 176 2.122080 6 H s - 78 -1.978469 3 C s 123 1.978469 4 C s - - Vector 51 Occ=0.000000D+00 E= 4.873061D-01 Symmetry=a' - MO Center= -8.1D-02, 3.0D-01, 6.9D-13, r^2= 7.5D+00 + 32 3.787808 2 C pz 74 -3.160439 3 C s + 119 3.160439 4 C s 77 3.059532 3 C pz + 122 3.059532 4 C pz 51 2.873588 2 C dxz + 157 -2.113018 5 H s 176 2.113018 6 H s + 78 -1.974974 3 C s 123 1.974974 4 C s + + Vector 51 Occ=0.000000D+00 E= 4.871830D-01 Symmetry=a' + MO Center= -7.9D-02, 3.0D-01, 5.0D-13, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 6.295754 2 C s 3 -4.464663 1 H s - 78 -4.176339 3 C s 123 -4.176339 4 C s - 29 3.855240 2 C s 4 -1.413587 1 H s - 97 1.409120 3 C dyy 142 1.409120 4 C dyy - 30 -1.350418 2 C px 74 -1.276341 3 C s - - Vector 52 Occ=0.000000D+00 E= 5.077607D-01 Symmetry=a' - MO Center= -1.0D+00, -8.1D-02, 3.0D-13, r^2= 7.5D+00 + 33 6.262173 2 C s 3 -4.432703 1 H s + 78 -4.163680 3 C s 123 -4.163680 4 C s + 29 3.846171 2 C s 4 -1.408804 1 H s + 97 1.410118 3 C dyy 142 1.410118 4 C dyy + 30 -1.340356 2 C px 74 -1.275364 3 C s + + Vector 52 Occ=0.000000D+00 E= 5.076816D-01 Symmetry=a' + MO Center= -1.0D+00, -8.1D-02, 3.3D-13, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 11.984415 2 C s 3 6.323859 1 H s - 78 -4.764106 3 C s 123 -4.764106 4 C s - 49 -3.914895 2 C dxx 30 2.403566 2 C px - 4 -2.182430 1 H s 75 2.169987 3 C px - 120 2.169987 4 C px 52 -2.029515 2 C dyy - + 33 11.920064 2 C s 3 6.343167 1 H s + 78 -4.729983 3 C s 123 -4.729983 4 C s + 49 -3.920704 2 C dxx 30 2.410277 2 C px + 4 -2.174161 1 H s 75 2.177724 3 C px + 120 2.177724 4 C px 52 -2.028037 2 C dyy + + Vector 53 Occ=0.000000D+00 E= 5.173978D-01 Symmetry=a' + MO Center= 4.3D-01, 2.1D-01, 7.4D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 14.291227 2 C s 78 6.365057 3 C s + 123 6.365057 4 C s 77 6.285032 3 C pz + 122 -6.285032 4 C pz 30 6.105790 2 C px + 33 -5.538155 2 C s 74 -4.927402 3 C s + 119 -4.927402 4 C s 157 -2.722329 5 H s + + Vector 54 Occ=0.000000D+00 E= 5.195836D-01 Symmetry=a" + MO Center= -4.7D-01, 1.6D-01, -1.2D-12, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 5.166548 5 H s 176 -5.166548 6 H s + 51 -3.285447 2 C dxz 94 -2.295837 3 C dxx + 139 2.295837 4 C dxx 78 -2.165166 3 C s + 123 2.165166 4 C s 99 -2.075481 3 C dzz + 144 2.075481 4 C dzz 158 -2.056903 5 H s + + Vector 55 Occ=0.000000D+00 E= 5.395559D-01 Symmetry=a' + MO Center= -3.6D-01, -3.2D-01, -1.2D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.964832 1 H s 233 3.352194 9 H s + 252 3.352194 10 H s 29 -2.610323 2 C s + 195 2.263479 7 H s 214 2.263479 8 H s + 75 -2.054587 3 C px 120 -2.054587 4 C px + 97 -1.930481 3 C dyy 142 -1.930481 4 C dyy + + Vector 56 Occ=0.000000D+00 E= 5.416874D-01 Symmetry=a" + MO Center= 3.0D-02, 2.7D-01, -1.4D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 3.281572 7 H s 214 -3.281572 8 H s + 74 -2.786389 3 C s 119 2.786389 4 C s + 51 2.433933 2 C dxz 157 1.824214 5 H s + 176 -1.824214 6 H s 13 1.509893 1 H pz + 99 -1.503803 3 C dzz 144 1.503803 4 C dzz + + Vector 57 Occ=0.000000D+00 E= 5.550595D-01 Symmetry=a' + MO Center= 1.8D-01, -7.9D-03, -7.3D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 18.144773 2 C s 78 10.336820 3 C s + 123 10.336820 4 C s 77 8.412600 3 C pz + 122 -8.412600 4 C pz 30 7.718673 2 C px + 33 -6.857818 2 C s 157 -6.450892 5 H s + 176 -6.450892 6 H s 233 -5.188050 9 H s + + Vector 58 Occ=0.000000D+00 E= 5.662899D-01 Symmetry=a" + MO Center= 3.5D-01, -3.3D-01, -9.8D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.607018 2 C dxz 74 -4.960951 3 C s + 119 4.960951 4 C s 32 4.363701 2 C pz + 233 -2.905576 9 H s 252 2.905576 10 H s + 77 2.636850 3 C pz 122 2.636850 4 C pz + 195 -2.480494 7 H s 214 2.480494 8 H s + + Vector 59 Occ=0.000000D+00 E= 5.732333D-01 Symmetry=a' + MO Center= 5.7D-01, 1.1D-01, -2.0D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 8.054636 2 C s 78 -7.090812 3 C s + 123 -7.090812 4 C s 29 -6.976013 2 C s + 195 5.369173 7 H s 214 5.369173 8 H s + 75 -2.571324 3 C px 120 -2.571324 4 C px + 3 2.364305 1 H s 77 -2.254483 3 C pz + + Vector 60 Occ=0.000000D+00 E= 5.796414D-01 Symmetry=a' + MO Center= -2.1D-02, 3.8D-02, -2.6D-12, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.455292 2 C s 74 -3.939087 3 C s + 119 -3.939087 4 C s 75 3.587627 3 C px + 120 3.587627 4 C px 33 -3.378540 2 C s + 78 3.239287 3 C s 123 3.239287 4 C s + 77 2.844901 3 C pz 122 -2.844901 4 C pz + + Vector 61 Occ=0.000000D+00 E= 5.908863D-01 Symmetry=a' + MO Center= -7.0D-02, 8.8D-02, -1.4D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 9.674047 2 C s 78 -9.335979 3 C s + 123 -9.335979 4 C s 29 -8.230815 2 C s + 75 -3.980689 3 C px 120 -3.980689 4 C px + 195 3.625609 7 H s 214 3.625609 8 H s + 233 3.169830 9 H s 252 3.169830 10 H s + + Vector 62 Occ=0.000000D+00 E= 5.919902D-01 Symmetry=a" + MO Center= 7.1D-01, -1.6D-01, 6.6D-12, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 4.619918 3 C s 123 -4.619918 4 C s + 233 -4.505410 9 H s 252 4.505410 10 H s + 196 -3.420525 7 H s 215 3.420525 8 H s + 32 3.296763 2 C pz 77 2.572499 3 C pz + 122 2.572499 4 C pz 98 -1.897438 3 C dyz + + Vector 63 Occ=0.000000D+00 E= 5.951557D-01 Symmetry=a" + MO Center= 4.2D-01, 1.3D-01, 1.9D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 14.497838 3 C s 123 -14.497838 4 C s + 74 7.356812 3 C s 119 -7.356812 4 C s + 195 -6.159340 7 H s 214 6.159340 8 H s + 157 -3.463608 5 H s 176 3.463608 6 H s + 233 -3.323480 9 H s 252 3.323480 10 H s + + Vector 64 Occ=0.000000D+00 E= 6.318797D-01 Symmetry=a" + MO Center= 3.4D-01, 7.8D-03, -4.6D-12, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 26.373934 3 C s 123 -26.373934 4 C s + 74 16.479109 3 C s 119 -16.479109 4 C s + 233 -7.600293 9 H s 252 7.600293 10 H s + 32 -7.501256 2 C pz 36 -7.326911 2 C pz + 195 -6.260716 7 H s 214 6.260716 8 H s + + Vector 65 Occ=0.000000D+00 E= 6.371010D-01 Symmetry=a' + MO Center= -2.2D-02, 1.0D-02, 8.3D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 30.363183 2 C s 78 -20.082079 3 C s + 123 -20.082079 4 C s 29 16.957911 2 C s + 74 -11.959162 3 C s 119 -11.959162 4 C s + 34 5.660781 2 C px 157 5.673544 5 H s + 176 5.673544 6 H s 75 5.156489 3 C px + + Vector 66 Occ=0.000000D+00 E= 6.524985D-01 Symmetry=a' + MO Center= -7.1D-02, -4.8D-02, -7.2D-12, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 11.476832 2 C s 33 10.882210 2 C s + 78 -7.537752 3 C s 123 -7.537752 4 C s + 74 -6.320348 3 C s 119 -6.320348 4 C s + 30 3.697430 2 C px 233 2.805012 9 H s + 252 2.805012 10 H s 99 -2.685697 3 C dzz + + Vector 67 Occ=0.000000D+00 E= 6.528720D-01 Symmetry=a" + MO Center= -1.0D-01, -1.5D-01, 5.9D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 7.906626 3 C s 123 -7.906626 4 C s + 233 -3.550470 9 H s 252 3.550470 10 H s + 51 2.950926 2 C dxz 74 2.680229 3 C s + 119 -2.680229 4 C s 36 -2.572841 2 C pz + 76 -1.807831 3 C py 121 1.807831 4 C py + + Vector 68 Occ=0.000000D+00 E= 6.736580D-01 Symmetry=a' + MO Center= -1.7D-01, -1.6D-01, 2.5D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 11.798662 2 C s 78 -7.916577 3 C s + 123 -7.916577 4 C s 34 3.627788 2 C px + 29 -3.236890 2 C s 54 -3.155441 2 C dzz + 75 -2.450370 3 C px 120 -2.450370 4 C px + 76 -2.396981 3 C py 121 -2.396981 4 C py + + Vector 69 Occ=0.000000D+00 E= 6.822120D-01 Symmetry=a" + MO Center= -2.8D-01, 9.6D-02, 8.1D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 15.890383 3 C s 123 -15.890383 4 C s + 32 -12.375094 2 C pz 74 10.108162 3 C s + 119 -10.108162 4 C s 36 -7.392358 2 C pz + 77 -6.513812 3 C pz 122 -6.513812 4 C pz + 81 -4.756407 3 C pz 126 -4.756407 4 C pz + + Vector 70 Occ=0.000000D+00 E= 7.061156D-01 Symmetry=a' + MO Center= -2.3D-01, -2.7D-02, 5.5D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 15.404136 2 C s 74 -11.470928 3 C s + 119 -11.470928 4 C s 30 7.071672 2 C px + 54 5.115550 2 C dzz 77 5.030451 3 C pz + 122 -5.030451 4 C pz 33 4.071500 2 C s + 31 3.932749 2 C py 78 -3.564714 3 C s + + Vector 71 Occ=0.000000D+00 E= 7.300645D-01 Symmetry=a" + MO Center= 4.0D-01, -1.4D-02, -3.3D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 23.127005 2 C pz 74 -17.895898 3 C s + 119 17.895898 4 C s 77 10.818952 3 C pz + 122 10.818952 4 C pz 51 10.331390 2 C dxz + 96 -7.641218 3 C dxz 141 -7.641218 4 C dxz + 75 6.403623 3 C px 120 -6.403623 4 C px + + Vector 72 Occ=0.000000D+00 E= 7.645464D-01 Symmetry=a' + MO Center= 2.6D-01, -1.0D-01, -5.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 6.321995 3 C px 120 6.321995 4 C px + 54 4.590337 2 C dzz 33 -4.507398 2 C s + 49 -4.039504 2 C dxx 78 3.696250 3 C s + 123 3.696250 4 C s 77 -3.253526 3 C pz + 122 3.253526 4 C pz 29 -3.125971 2 C s + + Vector 73 Occ=0.000000D+00 E= 8.040529D-01 Symmetry=a" + MO Center= -1.1D-01, 3.9D-02, 1.5D-11, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.827781 2 C pz 74 -5.174384 3 C s + 119 5.174384 4 C s 76 -4.531541 3 C py + 121 4.531541 4 C py 233 -3.080950 9 H s + 252 3.080950 10 H s 51 -3.042734 2 C dxz + 195 2.706699 7 H s 214 -2.706699 8 H s + + Vector 74 Occ=0.000000D+00 E= 8.056334D-01 Symmetry=a' + MO Center= -7.3D-02, 4.6D-02, -1.4D-11, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 27.765553 2 C s 74 -9.845739 3 C s + 119 -9.845739 4 C s 98 7.586515 3 C dyz + 143 -7.586515 4 C dyz 77 7.333169 3 C pz + 122 -7.333169 4 C pz 3 -6.790002 1 H s + 54 5.213566 2 C dzz 75 4.300594 3 C px + + Vector 75 Occ=0.000000D+00 E= 8.207100D-01 Symmetry=a' + MO Center= 3.9D-01, -8.1D-02, -7.1D-13, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.726874 2 C s 54 6.353396 2 C dzz + 74 -6.314862 3 C s 119 -6.314862 4 C s + 96 -4.274770 3 C dxz 141 4.274770 4 C dxz + 94 -4.013231 3 C dxx 139 -4.013231 4 C dxx + 76 3.574204 3 C py 121 3.574204 4 C py + + Vector 76 Occ=0.000000D+00 E= 8.492330D-01 Symmetry=a" + MO Center= 5.7D-01, 5.1D-02, 6.8D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 11.089424 3 C s 119 -11.089424 4 C s + 51 -9.127585 2 C dxz 32 -5.060729 2 C pz + 53 -4.868144 2 C dyz 77 -4.721598 3 C pz + 122 -4.721598 4 C pz 78 4.661176 3 C s + 94 -4.653516 3 C dxx 123 -4.661176 4 C s + + Vector 77 Occ=0.000000D+00 E= 8.500357D-01 Symmetry=a' + MO Center= -3.6D-01, 7.7D-02, 2.4D-14, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 39.212867 2 C s 74 -16.823788 3 C s + 119 -16.823788 4 C s 77 11.016288 3 C pz + 122 -11.016288 4 C pz 33 -10.537767 2 C s + 54 8.442328 2 C dzz 78 8.284319 3 C s + 123 8.284319 4 C s 30 7.934464 2 C px + + Vector 78 Occ=0.000000D+00 E= 8.592892D-01 Symmetry=a" + MO Center= 1.6D-01, -5.8D-02, -2.5D-12, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 28.887210 2 C pz 74 -28.159799 3 C s + 119 28.159799 4 C s 51 17.043461 2 C dxz + 77 15.984467 3 C pz 122 15.984467 4 C pz + 75 11.048274 3 C px 120 -11.048274 4 C px + 96 -6.230070 3 C dxz 141 -6.230070 4 C dxz + + Vector 79 Occ=0.000000D+00 E= 8.683738D-01 Symmetry=a' + MO Center= -1.0D-01, -4.1D-02, -1.3D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 9.887356 2 C px 33 -6.910983 2 C s + 49 5.547888 2 C dxx 76 5.106901 3 C py + 121 5.106901 4 C py 94 4.417364 3 C dxx + 139 4.417364 4 C dxx 99 -4.389705 3 C dzz + 144 -4.389705 4 C dzz 195 -3.960385 7 H s + + Vector 80 Occ=0.000000D+00 E= 8.703622D-01 Symmetry=a" + MO Center= 1.3D-01, -8.1D-02, -6.0D-13, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 9.299922 3 C s 119 -9.299922 4 C s + 32 -7.226652 2 C pz 75 -5.455062 3 C px + 120 5.455062 4 C px 98 -4.957266 3 C dyz + 143 -4.957266 4 C dyz 51 -4.917580 2 C dxz + 157 -4.172211 5 H s 176 4.172211 6 H s + + Vector 81 Occ=0.000000D+00 E= 8.940928D-01 Symmetry=a' + MO Center= -2.7D-01, 2.0D-02, 1.2D-11, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 43.645980 2 C s 74 -27.397272 3 C s + 119 -27.397272 4 C s 30 22.580630 2 C px + 77 14.121146 3 C pz 122 -14.121146 4 C pz + 54 12.266446 2 C dzz 75 8.639287 3 C px + 120 8.639287 4 C px 33 5.550436 2 C s + + Vector 82 Occ=0.000000D+00 E= 9.171028D-01 Symmetry=a" + MO Center= 3.4D-01, 2.0D-01, -6.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.752950 2 C dxz 77 5.492035 3 C pz + 122 5.492035 4 C pz 75 -3.874161 3 C px + 120 3.874161 4 C px 157 -3.229344 5 H s + 176 3.229344 6 H s 78 -2.766785 3 C s + 123 2.766785 4 C s 195 2.771819 7 H s + + Vector 83 Occ=0.000000D+00 E= 9.479177D-01 Symmetry=a" + MO Center= -2.6D-01, -2.9D-01, -2.0D-12, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 17.048281 2 C pz 74 -12.445308 3 C s + 119 12.445308 4 C s 77 11.669587 3 C pz + 122 11.669587 4 C pz 51 9.743986 2 C dxz + 78 9.036206 3 C s 123 -9.036206 4 C s + 76 -6.355376 3 C py 121 6.355376 4 C py + + Vector 84 Occ=0.000000D+00 E= 9.558957D-01 Symmetry=a' + MO Center= 1.7D-02, -2.0D-01, -3.2D-12, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 13.994367 2 C s 33 10.146050 2 C s + 74 -8.047721 3 C s 119 -8.047721 4 C s + 78 -6.299208 3 C s 123 -6.299208 4 C s + 31 -5.590001 2 C py 98 -5.182597 3 C dyz + 143 5.182597 4 C dyz 3 -4.581479 1 H s + + Vector 85 Occ=0.000000D+00 E= 9.615755D-01 Symmetry=a" + MO Center= 3.0D-01, 2.8D-01, -1.8D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.625535 2 C dyz 95 7.047651 3 C dxy + 140 -7.047651 4 C dxy 78 4.286715 3 C s + 123 -4.286715 4 C s 195 -4.294820 7 H s + 214 4.294820 8 H s 98 4.100647 3 C dyz + 143 4.100647 4 C dyz 194 -3.269865 7 H s + + Vector 86 Occ=0.000000D+00 E= 9.687791D-01 Symmetry=a' + MO Center= -6.6D-02, 9.6D-02, 2.3D-12, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 39.567110 2 C s 74 -22.150230 3 C s + 119 -22.150230 4 C s 33 9.994921 2 C s + 30 9.940766 2 C px 75 9.559454 3 C px + 120 9.559454 4 C px 77 8.362873 3 C pz + 122 -8.362873 4 C pz 54 8.060864 2 C dzz + + Vector 87 Occ=0.000000D+00 E= 9.849446D-01 Symmetry=a' + MO Center= 1.6D-01, -6.8D-03, -5.6D-10, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 68.258783 2 C s 74 -43.366031 3 C s + 119 -43.366031 4 C s 30 22.325985 2 C px + 77 19.252409 3 C pz 122 -19.252409 4 C pz + 54 17.913240 2 C dzz 75 10.857131 3 C px + 120 10.857131 4 C px 96 -8.284896 3 C dxz + + Vector 88 Occ=0.000000D+00 E= 9.917873D-01 Symmetry=a" + MO Center= 1.6D-01, -2.3D-01, 5.5D-10, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -28.951081 3 C s 119 28.951081 4 C s + 32 26.684028 2 C pz 77 16.420872 3 C pz + 122 16.420872 4 C pz 51 13.563857 2 C dxz + 98 5.133215 3 C dyz 143 5.133215 4 C dyz + 233 5.093701 9 H s 252 -5.093701 10 H s + + Vector 89 Occ=0.000000D+00 E= 1.021434D+00 Symmetry=a' + MO Center= -4.1D-01, -4.9D-02, 2.4D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 40.528874 2 C s 74 -24.489270 3 C s + 119 -24.489270 4 C s 30 16.930750 2 C px + 77 15.388106 3 C pz 122 -15.388106 4 C pz + 75 9.566450 3 C px 120 9.566450 4 C px + 54 8.773146 2 C dzz 3 7.401917 1 H s + + Vector 90 Occ=0.000000D+00 E= 1.037850D+00 Symmetry=a' + MO Center= 4.3D-01, -3.9D-02, -3.6D-10, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 62.544083 2 C s 77 22.525603 3 C pz + 122 -22.525603 4 C pz 33 -18.784211 2 C s + 30 18.593362 2 C px 78 17.444152 3 C s + 123 17.444152 4 C s 75 15.033428 3 C px + 120 15.033428 4 C px 54 14.052847 2 C dzz + + Vector 91 Occ=0.000000D+00 E= 1.044656D+00 Symmetry=a" + MO Center= 3.2D-01, 1.4D-01, 3.7D-10, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 18.567412 3 C s 123 -18.567412 4 C s + 32 14.166504 2 C pz 77 13.045871 3 C pz + 122 13.045871 4 C pz 157 -7.886772 5 H s + 176 7.886772 6 H s 233 -7.753061 9 H s + 252 7.753061 10 H s 195 -7.263083 7 H s + + Vector 92 Occ=0.000000D+00 E= 1.108073D+00 Symmetry=a' + MO Center= -6.0D-01, -4.3D-02, 6.3D-12, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 59.617491 2 C s 74 -28.062316 3 C s + 119 -28.062316 4 C s 77 15.956703 3 C pz + 122 -15.956703 4 C pz 75 13.210092 3 C px + 120 13.210092 4 C px 54 10.675522 2 C dzz + 30 8.952708 2 C px 33 6.120450 2 C s + + Vector 93 Occ=0.000000D+00 E= 1.121642D+00 Symmetry=a" + MO Center= -1.2D-01, 8.1D-02, -2.2D-12, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 17.363380 2 C pz 75 9.200134 3 C px + 120 -9.200134 4 C px 51 -8.913183 2 C dxz + 74 -6.680090 3 C s 119 6.680090 4 C s + 96 -5.803036 3 C dxz 141 -5.803036 4 C dxz + 53 -5.046935 2 C dyz 13 -4.147599 1 H pz + + Vector 94 Occ=0.000000D+00 E= 1.202464D+00 Symmetry=a' + MO Center= -1.2D-01, 3.3D-02, 3.6D-13, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 15.020420 2 C px 54 -13.654054 2 C dzz + 29 13.082691 2 C s 77 10.498079 3 C pz + 122 -10.498079 4 C pz 49 9.340541 2 C dxx + 75 -9.323728 3 C px 120 -9.323728 4 C px + 99 -5.767018 3 C dzz 144 -5.767018 4 C dzz + + Vector 95 Occ=0.000000D+00 E= 1.215927D+00 Symmetry=a" + MO Center= 7.1D-02, -2.1D-01, -1.6D-11, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 100.762455 2 C pz 74 -92.912542 3 C s + 119 92.912542 4 C s 77 53.889163 3 C pz + 122 53.889163 4 C pz 51 45.488716 2 C dxz + 75 27.289319 3 C px 120 -27.289319 4 C px + 96 -14.710707 3 C dxz 141 -14.710707 4 C dxz + + Vector 96 Occ=0.000000D+00 E= 1.233338D+00 Symmetry=a" + MO Center= -2.0D-02, 1.5D-01, 2.3D-12, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 48.167260 2 C pz 74 -42.033069 3 C s + 119 42.033069 4 C s 51 33.587202 2 C dxz + 77 22.253557 3 C pz 122 22.253557 4 C pz + 75 11.533572 3 C px 120 -11.533572 4 C px + 78 9.201969 3 C s 123 -9.201969 4 C s + + Vector 97 Occ=0.000000D+00 E= 1.282182D+00 Symmetry=a' + MO Center= -7.7D-01, 8.6D-02, 1.6D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 23.029160 2 C s 33 16.746533 2 C s + 78 -6.791842 3 C s 123 -6.791842 4 C s + 75 5.749770 3 C px 120 5.749770 4 C px + 49 -5.285864 2 C dxx 52 -4.546710 2 C dyy + 74 -4.511003 3 C s 119 -4.511003 4 C s + + Vector 98 Occ=0.000000D+00 E= 1.372881D+00 Symmetry=a' + MO Center= 2.3D-01, 1.8D-02, 8.9D-14, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 13.234094 2 C s 54 7.392516 2 C dzz + 75 6.104842 3 C px 120 6.104842 4 C px + 94 -5.647292 3 C dxx 139 -5.647292 4 C dxx + 77 4.369344 3 C pz 122 -4.369344 4 C pz + 99 -3.892113 3 C dzz 144 -3.892113 4 C dzz + + Vector 99 Occ=0.000000D+00 E= 1.381584D+00 Symmetry=a" + MO Center= 1.1D-01, 6.3D-02, -5.6D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 23.929365 2 C pz 77 14.745341 3 C pz + 122 14.745341 4 C pz 51 10.438958 2 C dxz + 74 -9.026600 3 C s 119 9.026600 4 C s + 75 7.817945 3 C px 120 -7.817945 4 C px + 99 -7.232217 3 C dzz 144 7.232217 4 C dzz + + Vector 100 Occ=0.000000D+00 E= 1.543399D+00 Symmetry=a' + MO Center= -1.3D-01, -2.6D-02, -5.0D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.243354 3 C dyz 143 -3.243354 4 C dyz + 31 2.415748 2 C py 96 1.699782 3 C dxz + 141 -1.699782 4 C dxz 34 1.363875 2 C px + 195 -1.290266 7 H s 214 -1.290266 8 H s + 97 1.000749 3 C dyy 142 1.000749 4 C dyy + + Vector 101 Occ=0.000000D+00 E= 1.551621D+00 Symmetry=a' + MO Center= 2.8D-01, 1.2D-02, -1.7D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.700890 2 C s 30 3.881662 2 C px + 77 2.844881 3 C pz 122 -2.844881 4 C pz + 99 -2.037130 3 C dzz 144 -2.037130 4 C dzz + 97 -1.971695 3 C dyy 142 -1.971695 4 C dyy + 3 -1.835168 1 H s 94 1.815243 3 C dxx + + Vector 102 Occ=0.000000D+00 E= 1.571833D+00 Symmetry=a" + MO Center= 1.7D-01, -9.9D-04, 1.2D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 15.002330 2 C pz 74 -13.921332 3 C s + 119 13.921332 4 C s 51 9.335550 2 C dxz + 77 7.738741 3 C pz 122 7.738741 4 C pz + 75 4.556103 3 C px 120 -4.556103 4 C px + 96 -2.836469 3 C dxz 141 -2.836469 4 C dxz + + Vector 103 Occ=0.000000D+00 E= 1.638559D+00 Symmetry=a' + MO Center= -4.6D-01, -4.6D-02, 2.0D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.035607 2 C s 30 3.918731 2 C px + 74 -3.633070 3 C s 119 -3.633070 4 C s + 50 -2.537920 2 C dxy 77 2.415110 3 C pz + 122 -2.415110 4 C pz 49 2.092756 2 C dxx + 98 -1.775913 3 C dyz 143 1.775913 4 C dyz + + Vector 104 Occ=0.000000D+00 E= 1.640389D+00 Symmetry=a" + MO Center= 6.3D-02, -8.2D-02, -9.4D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 10.518957 2 C pz 77 6.312873 3 C pz + 122 6.312873 4 C pz 74 -5.599689 3 C s + 119 5.599689 4 C s 95 3.907351 3 C dxy + 140 -3.907351 4 C dxy 75 3.766174 3 C px + 120 -3.766174 4 C px 94 -2.658845 3 C dxx + + Vector 105 Occ=0.000000D+00 E= 1.675559D+00 Symmetry=a" + MO Center= -2.4D-01, 7.1D-02, 1.5D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 4.311225 3 C pz 122 4.311225 4 C pz + 32 3.945520 2 C pz 195 -3.647038 7 H s + 214 3.647038 8 H s 78 3.464821 3 C s + 123 -3.464821 4 C s 51 3.252695 2 C dxz + 75 2.487164 3 C px 120 -2.487164 4 C px + + Vector 106 Occ=0.000000D+00 E= 1.719898D+00 Symmetry=a" + MO Center= -9.7D-02, -1.1D-01, -1.7D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 5.945568 3 C s 119 -5.945568 4 C s + 51 -4.813920 2 C dxz 32 -4.580052 2 C pz + 233 -3.438461 9 H s 252 3.438461 10 H s + 76 -1.995473 3 C py 121 1.995473 4 C py + 232 -1.887294 9 H s 251 1.887294 10 H s + + Vector 107 Occ=0.000000D+00 E= 1.748115D+00 Symmetry=a' + MO Center= 1.1D-02, -1.6D-01, -1.5D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 23.491953 2 C s 33 -9.630920 2 C s + 77 8.080408 3 C pz 122 -8.080408 4 C pz + 78 7.444177 3 C s 123 7.444177 4 C s + 54 7.298117 2 C dzz 74 -5.755773 3 C s + 119 -5.755773 4 C s 75 5.226557 3 C px + + Vector 108 Occ=0.000000D+00 E= 1.782654D+00 Symmetry=a' + MO Center= 2.9D-01, -2.4D-02, -3.2D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.671990 2 C s 54 4.182816 2 C dzz + 77 4.027102 3 C pz 122 -4.027102 4 C pz + 76 -2.973971 3 C py 121 -2.973971 4 C py + 75 2.903886 3 C px 120 2.903886 4 C px + 74 -2.773798 3 C s 119 -2.773798 4 C s + + Vector 109 Occ=0.000000D+00 E= 1.820987D+00 Symmetry=a' + MO Center= 4.3D-01, -7.6D-02, -4.3D-12, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 10.662375 2 C s 33 -5.489059 2 C s + 30 4.508859 2 C px 77 4.195907 3 C pz + 122 -4.195907 4 C pz 78 4.164088 3 C s + 123 4.164088 4 C s 74 -3.745544 3 C s + 119 -3.745544 4 C s 54 3.135689 2 C dzz + + Vector 110 Occ=0.000000D+00 E= 1.828484D+00 Symmetry=a' + MO Center= 1.1D-02, 2.2D-01, -2.5D-11, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 26.049283 2 C s 74 -11.638685 3 C s + 119 -11.638685 4 C s 77 7.856537 3 C pz + 122 -7.856537 4 C pz 33 -7.431101 2 C s + 30 7.022308 2 C px 75 6.751967 3 C px + 120 6.751967 4 C px 54 6.567307 2 C dzz + + Vector 111 Occ=0.000000D+00 E= 1.840842D+00 Symmetry=a" + MO Center= 4.1D-01, 7.4D-02, 2.1D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.456212 3 C s 119 -7.456212 4 C s + 32 -6.332455 2 C pz 51 -5.131397 2 C dxz + 77 -4.969329 3 C pz 122 -4.969329 4 C pz + 78 4.220324 3 C s 123 -4.220324 4 C s + 233 -2.299611 9 H s 252 2.299611 10 H s + + Vector 112 Occ=0.000000D+00 E= 1.873991D+00 Symmetry=a" + MO Center= 3.2D-01, -3.7D-02, -3.4D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.058613 2 C dxz 77 3.956432 3 C pz + 122 3.956432 4 C pz 74 -3.484893 3 C s + 119 3.484893 4 C s 75 -3.390921 3 C px + 120 3.390921 4 C px 78 -3.197762 3 C s + 123 3.197762 4 C s 195 2.634613 7 H s + + Vector 113 Occ=0.000000D+00 E= 1.876820D+00 Symmetry=a" + MO Center= 5.4D-02, -1.2D-01, 9.0D-12, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -14.106215 3 C s 119 14.106215 4 C s + 32 13.387722 2 C pz 51 9.366170 2 C dxz + 77 9.314520 3 C pz 122 9.314520 4 C pz + 78 -6.082385 3 C s 123 6.082385 4 C s + 233 2.460512 9 H s 252 -2.460512 10 H s + + Vector 114 Occ=0.000000D+00 E= 1.879863D+00 Symmetry=a' + MO Center= -2.8D-01, 1.1D-02, 1.2D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 7.361280 2 C px 3 6.068422 1 H s + 29 -6.091361 2 C s 34 3.268303 2 C px + 2 3.173454 1 H s 11 2.676420 1 H px + 4 2.194854 1 H s 49 2.172203 2 C dxx + 195 -1.958403 7 H s 214 -1.958403 8 H s + + Vector 115 Occ=0.000000D+00 E= 1.975539D+00 Symmetry=a' + MO Center= 2.8D-01, -5.6D-02, -4.7D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.783247 2 C s 78 -3.319803 3 C s + 123 -3.319803 4 C s 76 -2.549750 3 C py + 121 -2.549750 4 C py 74 -2.434442 3 C s + 119 -2.434442 4 C s 195 2.065664 7 H s + 214 2.065664 8 H s 233 -1.678384 9 H s + + Vector 116 Occ=0.000000D+00 E= 1.988533D+00 Symmetry=a" + MO Center= 1.8D-02, 2.2D-01, -9.7D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.607265 2 C pz 78 -3.290151 3 C s + 123 3.290151 4 C s 77 3.195469 3 C pz + 122 3.195469 4 C pz 74 -2.254416 3 C s + 119 2.254416 4 C s 36 1.783372 2 C pz + 157 -1.702505 5 H s 176 1.702505 6 H s + + Vector 117 Occ=0.000000D+00 E= 2.020688D+00 Symmetry=a' + MO Center= -2.0D-01, -5.8D-02, 3.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.520251 2 C s 33 5.530865 2 C s + 30 3.758756 2 C px 54 -3.545311 2 C dzz + 78 -3.247111 3 C s 123 -3.247111 4 C s + 77 2.195067 3 C pz 122 -2.195067 4 C pz + 74 -2.101121 3 C s 119 -2.101121 4 C s + + Vector 118 Occ=0.000000D+00 E= 2.046008D+00 Symmetry=a" + MO Center= -3.8D-01, -7.1D-03, 1.0D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 21.249570 2 C pz 77 13.729396 3 C pz + 122 13.729396 4 C pz 74 -12.288768 3 C s + 119 12.288768 4 C s 75 6.776773 3 C px + 120 -6.776773 4 C px 51 5.296219 2 C dxz + 78 4.714842 3 C s 123 -4.714842 4 C s + + Vector 119 Occ=0.000000D+00 E= 2.088583D+00 Symmetry=a' + MO Center= -2.4D-01, -4.6D-02, 2.8D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.899812 2 C s 30 3.562880 2 C px + 77 3.008446 3 C pz 122 -3.008446 4 C pz + 74 -2.969509 3 C s 119 -2.969509 4 C s + 3 2.656802 1 H s 2 1.598052 1 H s + 96 -1.405331 3 C dxz 141 1.405331 4 C dxz + + Vector 120 Occ=0.000000D+00 E= 2.129227D+00 Symmetry=a" + MO Center= 2.3D-01, -1.2D-01, -2.6D-15, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.087845 2 C pz 78 4.867337 3 C s + 123 -4.867337 4 C s 77 4.167221 3 C pz + 122 4.167221 4 C pz 233 -3.942985 9 H s + 252 3.942985 10 H s 76 -3.341196 3 C py + 121 3.341196 4 C py 232 -2.890128 9 H s + + Vector 121 Occ=0.000000D+00 E= 2.196898D+00 Symmetry=a' + MO Center= -3.6D-01, 5.5D-02, 2.3D-13, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 7.686989 2 C s 30 -4.436896 2 C px + 29 4.349591 2 C s 78 -4.097975 3 C s + 123 -4.097975 4 C s 3 -3.999919 1 H s + 2 -3.835957 1 H s 157 3.553357 5 H s + 176 3.553357 6 H s 156 2.885007 5 H s + + Vector 122 Occ=0.000000D+00 E= 2.230708D+00 Symmetry=a" + MO Center= 1.1D-01, -1.9D-01, -7.3D-14, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.268282 2 C pz 74 -6.360463 3 C s + 119 6.360463 4 C s 77 4.123250 3 C pz + 122 4.123250 4 C pz 75 2.945769 3 C px + 120 -2.945769 4 C px 99 -2.754171 3 C dzz + 144 2.754171 4 C dzz 95 -1.708472 3 C dxy + + Vector 123 Occ=0.000000D+00 E= 2.244904D+00 Symmetry=a' + MO Center= 4.2D-02, -3.5D-02, -4.9D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.309013 3 C s 119 6.309013 4 C s + 29 -4.257930 2 C s 233 -3.102417 9 H s + 252 -3.102417 10 H s 78 2.691732 3 C s + 123 2.691732 4 C s 33 -2.528128 2 C s + 232 -2.503946 9 H s 251 -2.503946 10 H s + + Vector 124 Occ=0.000000D+00 E= 2.256847D+00 Symmetry=a" + MO Center= 4.4D-01, 3.3D-02, 5.0D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.143699 3 C s 119 -6.143699 4 C s + 78 4.560856 3 C s 123 -4.560856 4 C s + 195 -3.465863 7 H s 214 3.465863 8 H s + 194 -3.129565 7 H s 213 3.129565 8 H s + 32 -1.738605 2 C pz 94 1.743730 3 C dxx + + Vector 125 Occ=0.000000D+00 E= 2.393204D+00 Symmetry=a" + MO Center= 2.2D-01, 1.8D-01, 2.3D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.799599 2 C dxz 78 2.973511 3 C s + 123 -2.973511 4 C s 53 2.770269 2 C dyz + 98 2.711637 3 C dyz 143 2.711637 4 C dyz + 76 -2.696301 3 C py 121 2.696301 4 C py + 77 2.063870 3 C pz 122 2.063870 4 C pz + + Vector 126 Occ=0.000000D+00 E= 2.395218D+00 Symmetry=a' + MO Center= -3.3D-01, -1.1D-01, -2.9D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.695895 2 C s 2 -5.322574 1 H s + 3 -4.639622 1 H s 30 -2.354361 2 C px + 49 2.344086 2 C dxx 54 -2.092410 2 C dzz + 11 -1.885149 1 H px 75 -1.863287 3 C px + 120 -1.863287 4 C px 77 1.604218 3 C pz + + Vector 127 Occ=0.000000D+00 E= 2.418265D+00 Symmetry=a' + MO Center= -5.0D-02, -1.9D-03, 3.9D-13, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.842251 2 C s 2 -5.418276 1 H s + 3 -4.655729 1 H s 30 -3.810751 2 C px + 33 2.486490 2 C s 74 -2.319307 3 C s + 119 -2.319307 4 C s 232 2.317977 9 H s + 251 2.317977 10 H s 76 2.269594 3 C py + + Vector 128 Occ=0.000000D+00 E= 2.478977D+00 Symmetry=a" + MO Center= 3.3D-01, 1.7D-01, -9.6D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 11.610222 3 C s 119 -11.610222 4 C s + 78 7.143654 3 C s 123 -7.143654 4 C s + 195 -5.658522 7 H s 214 5.658522 8 H s + 194 -5.428446 7 H s 213 5.428446 8 H s + 157 -4.641346 5 H s 176 4.641346 6 H s + + Vector 129 Occ=0.000000D+00 E= 2.480775D+00 Symmetry=a' + MO Center= 4.8D-01, 1.8D-02, 5.8D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 20.320876 2 C s 77 9.735456 3 C pz + 122 -9.735456 4 C pz 78 9.091150 3 C s + 123 9.091150 4 C s 33 -8.756193 2 C s + 30 7.122922 2 C px 74 6.335195 3 C s + 119 6.335195 4 C s 195 -5.450396 7 H s + + Vector 130 Occ=0.000000D+00 E= 2.525173D+00 Symmetry=a' + MO Center= 2.1D-01, -3.4D-02, -4.1D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 5.183920 2 C s 76 -3.709500 3 C py + 121 -3.709500 4 C py 232 -3.693693 9 H s + 251 -3.693693 10 H s 74 -3.511464 3 C s + 119 -3.511464 4 C s 78 -3.449185 3 C s + 123 -3.449185 4 C s 54 2.998118 2 C dzz + + Vector 131 Occ=0.000000D+00 E= 2.530303D+00 Symmetry=a" + MO Center= 4.6D-01, -3.7D-01, 4.6D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 7.764707 3 C s 123 -7.764707 4 C s + 233 -6.747998 9 H s 252 6.747998 10 H s + 232 -5.306194 9 H s 251 5.306194 10 H s + 74 5.202301 3 C s 119 -5.202301 4 C s + 75 4.239323 3 C px 120 -4.239323 4 C px + + Vector 132 Occ=0.000000D+00 E= 2.560811D+00 Symmetry=a" + MO Center= -9.5D-02, 1.3D-01, -2.2D-12, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.639050 3 C s 119 -7.639050 4 C s + 156 -6.539198 5 H s 175 6.539198 6 H s + 157 -5.587867 5 H s 176 5.587867 6 H s + 75 -4.804638 3 C px 120 4.804638 4 C px + 32 -4.520995 2 C pz 95 -2.893090 3 C dxy + + Vector 133 Occ=0.000000D+00 E= 2.599898D+00 Symmetry=a" + MO Center= 3.9D-03, -8.8D-02, 2.1D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 3.581641 7 H s 213 -3.581641 8 H s + 95 -2.860410 3 C dxy 140 2.860410 4 C dxy + 75 -2.813768 3 C px 120 2.813768 4 C px + 232 -2.625485 9 H s 251 2.625485 10 H s + 32 -2.605211 2 C pz 76 -2.506075 3 C py + + Vector 134 Occ=0.000000D+00 E= 2.609287D+00 Symmetry=a' + MO Center= -1.1D-01, 1.1D-01, -3.4D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 5.241175 3 C px 120 5.241175 4 C px + 78 -3.788752 3 C s 123 -3.788752 4 C s + 33 3.739082 2 C s 157 3.751402 5 H s + 176 3.751402 6 H s 156 3.514472 5 H s + 175 3.514472 6 H s 194 -3.501190 7 H s + + Vector 135 Occ=0.000000D+00 E= 2.641047D+00 Symmetry=a' + MO Center= -7.9D-02, 1.8D-02, -2.3D-14, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 11.444691 2 C s 2 -7.045088 1 H s + 75 5.544581 3 C px 120 5.544581 4 C px + 30 -4.479237 2 C px 156 4.208051 5 H s + 175 4.208051 6 H s 3 -4.120001 1 H s + 74 -2.698256 3 C s 119 -2.698256 4 C s + + Vector 136 Occ=0.000000D+00 E= 2.680961D+00 Symmetry=a' + MO Center= -6.4D-02, -3.0D-01, -6.1D-15, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 3.714292 3 C py 121 3.714292 4 C py + 232 3.644929 9 H s 251 3.644929 10 H s + 29 3.582868 2 C s 33 -3.501485 2 C s + 156 -3.223643 5 H s 175 -3.223643 6 H s + 77 2.875023 3 C pz 122 -2.875023 4 C pz + + Vector 137 Occ=0.000000D+00 E= 2.698180D+00 Symmetry=a' + MO Center= -2.6D-01, -2.3D-01, 7.5D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 21.994550 2 C s 77 6.409152 3 C pz + 122 -6.409152 4 C pz 75 5.466288 3 C px + 120 5.466288 4 C px 74 -5.249721 3 C s + 119 -5.249721 4 C s 232 -4.310315 9 H s + 251 -4.310315 10 H s 2 -4.177450 1 H s + + Vector 138 Occ=0.000000D+00 E= 2.721284D+00 Symmetry=a" + MO Center= 5.3D-01, 1.6D-01, -3.2D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.966988 2 C pz 75 5.148775 3 C px + 120 -5.148775 4 C px 74 -5.093376 3 C s + 119 5.093376 4 C s 194 -3.801943 7 H s + 213 3.801943 8 H s 76 3.621234 3 C py + 121 -3.621234 4 C py 77 2.600046 3 C pz + + Vector 139 Occ=0.000000D+00 E= 2.753793D+00 Symmetry=a' + MO Center= -2.3D-01, 1.3D-01, 2.7D-11, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 6.535766 3 C s 119 6.535766 4 C s + 75 -6.399395 3 C px 120 -6.399395 4 C px + 54 -5.909126 2 C dzz 2 -5.406258 1 H s + 3 -4.656017 1 H s 156 -4.272241 5 H s + 175 -4.272241 6 H s 49 3.658756 2 C dxx + + Vector 140 Occ=0.000000D+00 E= 2.763792D+00 Symmetry=a" + MO Center= -1.0D-01, 6.2D-02, -3.4D-11, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 11.868185 2 C pz 74 -11.798057 3 C s + 119 11.798057 4 C s 77 9.743686 3 C pz + 122 9.743686 4 C pz 51 6.655336 2 C dxz + 156 -3.742587 5 H s 175 3.742587 6 H s + 78 -3.290664 3 C s 123 3.290664 4 C s + + Vector 141 Occ=0.000000D+00 E= 2.789323D+00 Symmetry=a' + MO Center= 5.6D-02, 1.1D-02, -3.1D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 20.612516 2 C s 75 6.890494 3 C px + 120 6.890494 4 C px 77 6.561575 3 C pz + 122 -6.561575 4 C pz 54 4.669929 2 C dzz + 74 -4.665129 3 C s 119 -4.665129 4 C s + 194 -3.498862 7 H s 213 -3.498862 8 H s + + Vector 142 Occ=0.000000D+00 E= 2.847552D+00 Symmetry=a" + MO Center= 1.1D-01, 1.9D-01, 2.5D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 16.630901 3 C s 119 -16.630901 4 C s + 32 -12.288890 2 C pz 51 -5.066377 2 C dxz + 156 -3.249348 5 H s 175 3.249348 6 H s + 75 -3.113950 3 C px 120 3.113950 4 C px + 77 -2.808813 3 C pz 122 -2.808813 4 C pz + + Vector 143 Occ=0.000000D+00 E= 2.870440D+00 Symmetry=a" + MO Center= -5.6D-02, -2.4D-01, -4.6D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 14.073150 3 C s 119 -14.073150 4 C s + 32 -6.030511 2 C pz 51 -4.945640 2 C dxz + 232 -4.800950 9 H s 251 4.800950 10 H s + 78 3.999981 3 C s 123 -3.999981 4 C s + 233 -3.520492 9 H s 252 3.520492 10 H s + + Vector 144 Occ=0.000000D+00 E= 2.898037D+00 Symmetry=a' + MO Center= 9.3D-02, 1.9D-01, 4.3D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 13.780692 2 C s 30 7.132320 2 C px + 77 6.691364 3 C pz 122 -6.691364 4 C pz + 54 5.483042 2 C dzz 33 -5.432053 2 C s + 75 4.510564 3 C px 120 4.510564 4 C px + 78 3.635689 3 C s 123 3.635689 4 C s + + Vector 145 Occ=0.000000D+00 E= 2.950819D+00 Symmetry=a' + MO Center= -1.7D-01, -6.4D-02, -8.0D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.937199 2 C s 77 2.273646 3 C pz + 122 -2.273646 4 C pz 74 -2.075386 3 C s + 119 -2.075386 4 C s 54 1.394140 2 C dzz + 33 -1.385201 2 C s 75 1.137129 3 C px + 120 1.137129 4 C px 156 -1.068003 5 H s + + Vector 146 Occ=0.000000D+00 E= 2.973531D+00 Symmetry=a" + MO Center= 2.5D-01, -4.4D-04, -2.4D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 8.007472 3 C s 119 -8.007472 4 C s + 78 4.081783 3 C s 123 -4.081783 4 C s + 51 -3.925105 2 C dxz 75 3.353720 3 C px + 120 -3.353720 4 C px 232 -3.087774 9 H s + 251 3.087774 10 H s 194 -2.953861 7 H s + + Vector 147 Occ=0.000000D+00 E= 3.026373D+00 Symmetry=a' + MO Center= 2.3D-01, -1.3D-01, 3.0D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.090519 2 C s 50 2.930397 2 C dxy + 2 -2.846437 1 H s 76 -2.378963 3 C py + 121 -2.378963 4 C py 98 2.287827 3 C dyz + 143 -2.287827 4 C dyz 31 2.211587 2 C py + 49 1.810574 2 C dxx 33 1.749939 2 C s + + Vector 148 Occ=0.000000D+00 E= 3.046245D+00 Symmetry=a" + MO Center= 3.5D-01, 6.0D-03, 1.1D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.144735 2 C dxz 74 -6.301461 3 C s + 119 6.301461 4 C s 32 3.812945 2 C pz + 194 2.661874 7 H s 213 -2.661874 8 H s + 77 2.137304 3 C pz 122 2.137304 4 C pz + 76 -2.082310 3 C py 121 2.082310 4 C py + + Vector 149 Occ=0.000000D+00 E= 3.075683D+00 Symmetry=a" + MO Center= 1.3D-01, -1.6D-02, -2.9D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 20.417351 2 C pz 74 -19.095059 3 C s + 119 19.095059 4 C s 77 13.012626 3 C pz + 122 13.012626 4 C pz 51 7.935229 2 C dxz + 75 4.685081 3 C px 120 -4.685081 4 C px + 99 -3.572835 3 C dzz 144 3.572835 4 C dzz + + Vector 150 Occ=0.000000D+00 E= 3.086160D+00 Symmetry=a' + MO Center= -1.4D-01, -8.0D-03, 8.0D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 24.970818 2 C s 77 10.962218 3 C pz + 122 -10.962218 4 C pz 30 10.649256 2 C px + 74 -8.889154 3 C s 119 -8.889154 4 C s + 49 4.798013 2 C dxx 156 -4.147626 5 H s + 175 -4.147626 6 H s 99 -3.533718 3 C dzz + + Vector 151 Occ=0.000000D+00 E= 3.094185D+00 Symmetry=a' + MO Center= -1.5D-01, -8.6D-02, 1.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 4.341060 1 H s 29 -4.361427 2 C s + 3 2.168479 1 H s 30 2.020887 2 C px + 8 1.470003 1 H px 74 1.459535 3 C s + 119 1.459535 4 C s 232 -1.269587 9 H s + 251 -1.269587 10 H s 52 1.120799 2 C dyy + + Vector 152 Occ=0.000000D+00 E= 3.102345D+00 Symmetry=a" + MO Center= 1.5D-01, 2.6D-01, -5.6D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -11.090704 3 C s 119 11.090704 4 C s + 32 10.909612 2 C pz 77 7.679772 3 C pz + 122 7.679772 4 C pz 51 5.176025 2 C dxz + 99 -2.437015 3 C dzz 144 2.437015 4 C dzz + 78 -2.169102 3 C s 123 2.169102 4 C s + + Vector 153 Occ=0.000000D+00 E= 3.124007D+00 Symmetry=a' + MO Center= -5.7D-02, 1.2D-01, 5.0D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.976227 2 C s 30 6.482801 2 C px + 77 6.326669 3 C pz 122 -6.326669 4 C pz + 33 -5.919856 2 C s 78 4.139368 3 C s + 123 4.139368 4 C s 54 3.734901 2 C dzz + 194 -3.688918 7 H s 213 -3.688918 8 H s + + Vector 154 Occ=0.000000D+00 E= 3.164124D+00 Symmetry=a' + MO Center= 3.1D-01, 2.3D-01, -4.0D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.528037 2 C s 75 3.155790 3 C px + 120 3.155790 4 C px 54 1.687157 2 C dzz + 2 -1.460179 1 H s 94 -1.392406 3 C dxx + 139 -1.392406 4 C dxx 157 1.266347 5 H s + 176 1.266347 6 H s 30 -1.247339 2 C px + + Vector 155 Occ=0.000000D+00 E= 3.180415D+00 Symmetry=a" + MO Center= 3.9D-01, -1.8D-01, -6.9D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 17.483642 2 C pz 74 -16.254893 3 C s + 119 16.254893 4 C s 51 7.617109 2 C dxz + 77 6.346797 3 C pz 122 6.346797 4 C pz + 75 5.387058 3 C px 120 -5.387058 4 C px + 96 -3.512341 3 C dxz 141 -3.512341 4 C dxz + + Vector 156 Occ=0.000000D+00 E= 3.197219D+00 Symmetry=a' + MO Center= 9.8D-02, -1.5D-01, -2.3D-10, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 27.160821 2 C s 30 10.851382 2 C px + 77 10.158265 3 C pz 122 -10.158265 4 C pz + 74 -7.785866 3 C s 119 -7.785866 4 C s + 54 5.725597 2 C dzz 75 5.391430 3 C px + 120 5.391430 4 C px 99 -3.340641 3 C dzz + + Vector 157 Occ=0.000000D+00 E= 3.197994D+00 Symmetry=a" + MO Center= 5.7D-02, -3.2D-01, 2.3D-10, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 11.777031 3 C s 119 -11.777031 4 C s + 32 -9.900781 2 C pz 51 -6.379518 2 C dxz + 77 -4.948706 3 C pz 122 -4.948706 4 C pz + 75 -1.672333 3 C px 120 1.672333 4 C px + 232 -1.373323 9 H s 251 1.373323 10 H s + + Vector 158 Occ=0.000000D+00 E= 3.227270D+00 Symmetry=a' + MO Center= -4.6D-02, -9.7D-02, -7.5D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 45.703336 2 C s 74 -14.165575 3 C s + 119 -14.165575 4 C s 77 13.988182 3 C pz + 122 -13.988182 4 C pz 30 11.209080 2 C px + 75 10.090897 3 C px 120 10.090897 4 C px + 54 9.578648 2 C dzz 96 -5.110663 3 C dxz + + Vector 159 Occ=0.000000D+00 E= 3.278886D+00 Symmetry=a' + MO Center= -1.2D-01, -6.1D-02, -3.9D-11, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 15.738085 2 C s 74 -7.746206 3 C s + 119 -7.746206 4 C s 77 5.004284 3 C pz + 122 -5.004284 4 C pz 30 4.702375 2 C px + 54 4.395851 2 C dzz 75 3.796934 3 C px + 120 3.796934 4 C px 232 -1.817483 9 H s + + Vector 160 Occ=0.000000D+00 E= 3.279737D+00 Symmetry=a" + MO Center= -1.9D-01, 3.7D-02, 4.5D-11, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 24.302667 2 C pz 74 -15.031396 3 C s + 119 15.031396 4 C s 51 13.676300 2 C dxz + 77 12.954937 3 C pz 122 12.954937 4 C pz + 75 6.224826 3 C px 120 -6.224826 4 C px + 96 -4.628416 3 C dxz 141 -4.628416 4 C dxz + + Vector 161 Occ=0.000000D+00 E= 3.299429D+00 Symmetry=a' + MO Center= -2.3D-01, 5.2D-02, 4.1D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 10.347724 2 C s 33 8.292765 2 C s + 74 6.380640 3 C s 119 6.380640 4 C s + 78 -2.835809 3 C s 123 -2.835809 4 C s + 46 -2.637176 2 C dyy 48 -2.506230 2 C dzz + 43 -2.415236 2 C dxx 54 -2.389864 2 C dzz + + Vector 162 Occ=0.000000D+00 E= 3.363212D+00 Symmetry=a" + MO Center= 5.6D-02, 3.8D-02, -3.7D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 4.188392 2 C pz 77 2.991627 3 C pz + 122 2.991627 4 C pz 99 -2.684053 3 C dzz + 144 2.684053 4 C dzz 53 -1.992730 2 C dyz + 78 -1.983989 3 C s 123 1.983989 4 C s + 97 -1.731829 3 C dyy 142 1.731829 4 C dyy + + Vector 163 Occ=0.000000D+00 E= 3.392631D+00 Symmetry=a" + MO Center= -4.6D-02, 5.5D-03, -1.1D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 10.794664 3 C s 119 -10.794664 4 C s + 32 -7.826508 2 C pz 77 -4.252444 3 C pz + 78 4.267063 3 C s 122 -4.252444 4 C pz + 123 -4.267063 4 C s 51 -3.162666 2 C dxz + 36 -1.431287 2 C pz 232 -1.436890 9 H s + + Vector 164 Occ=0.000000D+00 E= 3.403540D+00 Symmetry=a' + MO Center= -2.1D-01, 1.2D-02, -9.6D-12, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 11.792658 2 C s 74 -5.770020 3 C s + 119 -5.770020 4 C s 30 4.143316 2 C px + 75 3.698342 3 C px 120 3.698342 4 C px + 54 3.406438 2 C dzz 2 3.325433 1 H s + 77 3.219886 3 C pz 122 -3.219886 4 C pz + + Vector 165 Occ=0.000000D+00 E= 3.406783D+00 Symmetry=a" + MO Center= 4.5D-02, -3.1D-03, 1.1D-11, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 13.588512 2 C pz 77 7.756749 3 C pz + 122 7.756749 4 C pz 51 6.946224 2 C dxz + 78 5.845247 3 C s 123 -5.845247 4 C s + 75 4.583741 3 C px 120 -4.583741 4 C px + 99 -3.724363 3 C dzz 144 3.724363 4 C dzz + + Vector 166 Occ=0.000000D+00 E= 3.437374D+00 Symmetry=a' + MO Center= 1.4D-01, 2.6D-02, -2.5D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.614964 2 C s 74 -5.671724 3 C s + 119 -5.671724 4 C s 33 4.808152 2 C s + 78 -3.252872 3 C s 123 -3.252872 4 C s + 54 -2.877501 2 C dzz 52 -2.232269 2 C dyy + 94 2.199814 3 C dxx 139 2.199814 4 C dxx + + Vector 167 Occ=0.000000D+00 E= 3.521828D+00 Symmetry=a" + MO Center= -1.2D-01, 3.8D-02, 1.9D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 13.195927 3 C s 119 -13.195927 4 C s + 32 -9.268219 2 C pz 51 -5.103764 2 C dxz + 77 -4.940169 3 C pz 122 -4.940169 4 C pz + 78 2.604850 3 C s 123 -2.604850 4 C s + 75 -2.011072 3 C px 120 2.011072 4 C px + + Vector 168 Occ=0.000000D+00 E= 3.544914D+00 Symmetry=a' + MO Center= 3.3D-01, -2.4D-02, -3.6D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.621484 2 C s 54 0.851773 2 C dzz + 3 -0.787681 1 H s 77 0.697669 3 C pz + 122 -0.697669 4 C pz 75 0.614302 3 C px + 120 0.614302 4 C px 74 -0.570937 3 C s + 119 -0.570937 4 C s 169 -0.564057 5 H dxy + + Vector 169 Occ=0.000000D+00 E= 3.556537D+00 Symmetry=a" + MO Center= 2.7D-01, -1.4D-01, 3.2D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 8.786292 3 C s 119 -8.786292 4 C s + 32 -7.492043 2 C pz 51 -4.441612 2 C dxz + 77 -4.129296 3 C pz 122 -4.129296 4 C pz + 75 -1.630624 3 C px 120 1.630624 4 C px + 78 1.157154 3 C s 123 -1.157154 4 C s + + Vector 170 Occ=0.000000D+00 E= 3.610375D+00 Symmetry=a" + MO Center= -7.4D-02, 1.3D-02, -1.3D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.823463 2 C pz 74 -4.374999 3 C s + 119 4.374999 4 C s 77 3.700923 3 C pz + 122 3.700923 4 C pz 53 -2.196398 2 C dyz + 51 1.927702 2 C dxz 75 1.812028 3 C px + 120 -1.812028 4 C px 95 -1.619050 3 C dxy + + Vector 171 Occ=0.000000D+00 E= 3.710522D+00 Symmetry=a' + MO Center= -2.4D-01, 7.3D-02, -2.7D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.681947 2 C s 74 -3.982760 3 C s + 119 -3.982760 4 C s 54 3.287442 2 C dzz + 75 2.063117 3 C px 120 2.063117 4 C px + 49 -1.723209 2 C dxx 33 1.519220 2 C s + 96 -1.465091 3 C dxz 141 1.465091 4 C dxz + + Vector 172 Occ=0.000000D+00 E= 3.749301D+00 Symmetry=a' + MO Center= -2.7D-01, 2.4D-03, -1.2D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.313938 2 C s 74 -4.642518 3 C s + 119 -4.642518 4 C s 54 3.883052 2 C dzz + 33 -2.391156 2 C s 30 2.350019 2 C px + 75 1.955226 3 C px 120 1.955226 4 C px + 77 1.847606 3 C pz 122 -1.847606 4 C pz + + Vector 173 Occ=0.000000D+00 E= 3.831552D+00 Symmetry=a' + MO Center= -6.2D-02, -3.0D-02, -9.7D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.058348 2 C s 74 -2.732322 3 C s + 119 -2.732322 4 C s 54 2.020605 2 C dzz + 2 -1.362728 1 H s 43 1.302456 2 C dxx + 75 1.303234 3 C px 120 1.303234 4 C px + 33 -1.210213 2 C s 49 1.079658 2 C dxx + + Vector 174 Occ=0.000000D+00 E= 3.865279D+00 Symmetry=a" + MO Center= -5.7D-02, -9.0D-02, -2.9D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.655338 2 C dyz 76 -1.310960 3 C py + 121 1.310960 4 C py 77 1.235838 3 C pz + 122 1.235838 4 C pz 96 1.092600 3 C dxz + 141 1.092600 4 C dxz 232 -1.087535 9 H s + 251 1.087535 10 H s 59 -1.038409 2 C fxyz + + Vector 175 Occ=0.000000D+00 E= 3.991076D+00 Symmetry=a' + MO Center= 1.4D-01, 3.4D-02, 6.6D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 10.096873 2 C s 74 -4.072796 3 C s + 119 -4.072796 4 C s 75 3.092870 3 C px + 120 3.092870 4 C px 54 2.994321 2 C dzz + 77 2.010402 3 C pz 122 -2.010402 4 C pz + 2 -1.574218 1 H s 33 1.443385 2 C s + + Vector 176 Occ=0.000000D+00 E= 4.015340D+00 Symmetry=a" + MO Center= 2.8D-01, 1.7D-02, 4.1D-14, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.258984 2 C pz 77 2.399338 3 C pz + 122 2.399338 4 C pz 75 1.257249 3 C px + 120 -1.257249 4 C px 99 -1.244717 3 C dzz + 144 1.244717 4 C dzz 96 -1.216050 3 C dxz + 141 -1.216050 4 C dxz 74 -1.048116 3 C s + + Vector 177 Occ=0.000000D+00 E= 4.061560D+00 Symmetry=a' + MO Center= 3.5D-02, 5.5D-02, -7.5D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.999823 2 C px 54 -1.809851 2 C dzz + 75 -1.609299 3 C px 120 -1.609299 4 C px + 74 1.573689 3 C s 119 1.573689 4 C s + 156 -1.395986 5 H s 175 -1.395986 6 H s + 2 1.128371 1 H s 105 -1.055408 3 C fxzz + + Vector 178 Occ=0.000000D+00 E= 4.103187D+00 Symmetry=a" + MO Center= 4.3D-01, -9.6D-02, 4.5D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 2.411656 3 C s 119 -2.411656 4 C s + 51 -1.970937 2 C dxz 32 -1.926935 2 C pz + 59 -1.547129 2 C fxyz 233 -1.231866 9 H s + 252 1.231866 10 H s 195 1.077395 7 H s + 214 -1.077395 8 H s 101 0.868979 3 C fxxy + + Vector 179 Occ=0.000000D+00 E= 4.138898D+00 Symmetry=a' + MO Center= 3.0D-01, -1.4D-01, 3.0D-15, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.709876 2 C s 74 -2.008268 3 C s + 119 -2.008268 4 C s 33 1.708091 2 C s + 63 -1.084400 2 C fyzz 78 -1.034597 3 C s + 123 -1.034597 4 C s 233 -0.966632 9 H s + 252 -0.966632 10 H s 106 0.819405 3 C fyyy + + Vector 180 Occ=0.000000D+00 E= 4.144154D+00 Symmetry=a" + MO Center= 7.1D-02, 8.6D-02, 1.2D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.819573 2 C pz 74 -2.811731 3 C s + 119 2.811731 4 C s 78 -2.758625 3 C s + 123 2.758625 4 C s 77 1.717884 3 C pz + 122 1.717884 4 C pz 233 1.455548 9 H s + 252 -1.455548 10 H s 36 1.177402 2 C pz + + Vector 181 Occ=0.000000D+00 E= 4.219238D+00 Symmetry=a' + MO Center= 8.5D-02, -8.9D-02, 3.1D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 4.031403 2 C s 232 2.795884 9 H s + 251 2.795884 10 H s 76 2.751700 3 C py + 121 2.751700 4 C py 194 -2.516020 7 H s + 213 -2.516020 8 H s 2 -2.269138 1 H s + 3 -2.002739 1 H s 195 -1.780141 7 H s + + Vector 182 Occ=0.000000D+00 E= 4.224963D+00 Symmetry=a' + MO Center= 5.0D-03, -3.1D-02, -1.8D-14, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 4.001550 2 C s 78 -2.571038 3 C s + 123 -2.571038 4 C s 157 2.425972 5 H s + 176 2.425972 6 H s 156 2.065401 5 H s + 175 2.065401 6 H s 232 -1.513508 9 H s + 251 -1.513508 10 H s 76 -1.468125 3 C py + + Vector 183 Occ=0.000000D+00 E= 4.287315D+00 Symmetry=a" + MO Center= -1.4D-01, -1.3D-02, 2.5D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.546543 2 C pz 74 -6.684350 3 C s + 119 6.684350 4 C s 51 5.744918 2 C dxz + 77 5.412295 3 C pz 122 5.412295 4 C pz + 76 -2.958690 3 C py 121 2.958690 4 C py + 194 2.727089 7 H s 213 -2.727089 8 H s + + Vector 184 Occ=0.000000D+00 E= 4.384311D+00 Symmetry=a" + MO Center= -1.5D-02, -9.9D-02, -9.4D-13, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 4.631169 5 H s 175 -4.631169 6 H s + 77 -3.351732 3 C pz 122 -3.351732 4 C pz + 157 2.718403 5 H s 176 -2.718403 6 H s + 233 -2.434952 9 H s 252 2.434952 10 H s + 232 -2.409384 9 H s 251 2.409384 10 H s + + Vector 185 Occ=0.000000D+00 E= 4.415213D+00 Symmetry=a' + MO Center= -6.6D-01, 2.6D-02, -1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.535217 1 H s 2 4.121691 1 H s + 30 3.864379 2 C px 75 2.654786 3 C px + 120 2.654786 4 C px 194 -2.606769 7 H s + 213 -2.606769 8 H s 195 -2.069476 7 H s + 214 -2.069476 8 H s 11 1.973909 1 H px + + Vector 186 Occ=0.000000D+00 E= 4.525673D+00 Symmetry=a" + MO Center= 1.5D-01, -9.3D-02, 2.2D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 8.541590 3 C s 119 -8.541590 4 C s + 78 8.089689 3 C s 123 -8.089689 4 C s + 77 5.828954 3 C pz 122 5.828954 4 C pz + 156 -5.723263 5 H s 175 5.723263 6 H s + 157 -4.578681 5 H s 176 4.578681 6 H s + + Vector 187 Occ=0.000000D+00 E= 4.538756D+00 Symmetry=a' + MO Center= -4.7D-01, 3.4D-02, 8.7D-12, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 -4.771231 7 H s 213 -4.771231 8 H s + 2 4.702143 1 H s 29 -4.297427 2 C s + 75 3.465890 3 C px 120 3.465890 4 C px + 3 3.149230 1 H s 156 2.478110 5 H s + 175 2.478110 6 H s 195 -2.435958 7 H s + + Vector 188 Occ=0.000000D+00 E= 4.558301D+00 Symmetry=a" + MO Center= 5.1D-01, 3.3D-01, 1.4D-11, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 8.667203 2 C pz 194 -7.609700 7 H s + 213 7.609700 8 H s 75 6.722649 3 C px + 120 -6.722649 4 C px 195 -5.105899 7 H s + 214 5.105899 8 H s 77 4.270078 3 C pz + 122 4.270078 4 C pz 78 3.917785 3 C s + + Vector 189 Occ=0.000000D+00 E= 4.568966D+00 Symmetry=a' + MO Center= 1.1D-01, 3.6D-01, -2.5D-11, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 25.924470 2 C s 77 11.218406 3 C pz + 122 -11.218406 4 C pz 33 -8.782232 2 C s + 78 7.967694 3 C s 123 7.967694 4 C s + 156 -7.075404 5 H s 175 -7.075404 6 H s + 30 6.875851 2 C px 157 -5.482905 5 H s + + Vector 190 Occ=0.000000D+00 E= 4.579760D+00 Symmetry=a' + MO Center= 8.5D-02, 1.3D-01, 5.9D-12, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 4.803351 7 H s 213 4.803351 8 H s + 75 -4.251815 3 C px 120 -4.251815 4 C px + 156 -4.247634 5 H s 175 -4.247634 6 H s + 195 3.344621 7 H s 214 3.344621 8 H s + 29 -1.879727 2 C s 157 -1.858472 5 H s + + Vector 191 Occ=0.000000D+00 E= 4.586740D+00 Symmetry=a" + MO Center= 2.8D-01, -2.9D-01, -2.4D-11, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 7.007682 9 H s 251 -7.007682 10 H s + 233 4.710549 9 H s 252 -4.710549 10 H s + 76 4.676503 3 C py 121 -4.676503 4 C py + 78 -3.833156 3 C s 123 3.833156 4 C s + 75 -3.156178 3 C px 120 3.156178 4 C px + + Vector 192 Occ=0.000000D+00 E= 4.614490D+00 Symmetry=a' + MO Center= 2.3D-01, -6.1D-01, -1.5D-12, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 20.163222 2 C s 232 -7.984021 9 H s + 251 -7.984021 10 H s 77 5.770983 3 C pz + 122 -5.770983 4 C pz 233 -4.965168 9 H s + 252 -4.965168 10 H s 75 4.761550 3 C px + 120 4.761550 4 C px 2 -4.504570 1 H s + + Vector 193 Occ=0.000000D+00 E= 4.642514D+00 Symmetry=a" + MO Center= 1.1D-01, 1.9D-02, 7.7D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 4.079160 5 H s 175 -4.079160 6 H s + 194 -2.446105 7 H s 213 2.446105 8 H s + 77 -2.387877 3 C pz 122 -2.387877 4 C pz + 74 -2.292536 3 C s 119 2.292536 4 C s + 232 2.257170 9 H s 251 -2.257170 10 H s + + Vector 194 Occ=0.000000D+00 E= 4.649041D+00 Symmetry=a' + MO Center= -7.2D-01, -3.1D-01, -5.7D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 9.438023 1 H s 29 -5.188648 2 C s + 3 5.080166 1 H s 30 4.559386 2 C px + 232 -3.423119 9 H s 251 -3.423119 10 H s + 74 2.620979 3 C s 119 2.620979 4 C s + 8 2.562164 1 H px 43 -2.411398 2 C dxx + + Vector 195 Occ=0.000000D+00 E= 4.674397D+00 Symmetry=a' + MO Center= 1.4D-01, 8.1D-02, 6.2D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.517063 2 C s 75 3.262089 3 C px + 120 3.262089 4 C px 194 -2.693140 7 H s + 213 -2.693140 8 H s 156 2.503075 5 H s + 175 2.503075 6 H s 2 -2.464292 1 H s + 157 1.824056 5 H s 176 1.824056 6 H s + + Vector 196 Occ=0.000000D+00 E= 4.759838D+00 Symmetry=a" + MO Center= 1.1D-01, -4.3D-02, 6.1D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 5.784985 3 C s 119 -5.784985 4 C s + 32 -4.694876 2 C pz 77 -2.990823 3 C pz + 122 -2.990823 4 C pz 51 -2.379244 2 C dxz + 103 1.947690 3 C fxyy 148 -1.947690 4 C fxyy + 104 1.872857 3 C fxyz 149 1.872857 4 C fxyz + + Vector 197 Occ=0.000000D+00 E= 4.784167D+00 Symmetry=a' + MO Center= 8.8D-02, 1.2D-02, 3.9D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 8.861072 2 C s 2 -3.052634 1 H s + 77 2.724523 3 C pz 122 -2.724523 4 C pz + 103 -1.751068 3 C fxyy 148 -1.751068 4 C fxyy + 3 -1.611266 1 H s 33 -1.493195 2 C s + 78 1.491816 3 C s 123 1.491816 4 C s + + Vector 198 Occ=0.000000D+00 E= 4.838763D+00 Symmetry=a" + MO Center= 2.9D-02, 1.5D-02, -3.0D-13, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -6.433237 3 C s 119 6.433237 4 C s + 32 5.849618 2 C pz 77 3.755628 3 C pz + 122 3.755628 4 C pz 232 2.667725 9 H s + 251 -2.667725 10 H s 156 -2.599742 5 H s + 175 2.599742 6 H s 51 2.518796 2 C dxz + + Vector 199 Occ=0.000000D+00 E= 4.864677D+00 Symmetry=a" + MO Center= 4.6D-01, 3.4D-02, 2.2D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 3.152244 7 H s 213 -3.152244 8 H s + 104 -2.170558 3 C fxyz 149 -2.170558 4 C fxyz + 102 -1.510248 3 C fxxz 147 -1.510248 4 C fxxz + 101 -1.445115 3 C fxxy 146 1.445115 4 C fxxy + 95 -1.368268 3 C dxy 140 1.368268 4 C dxy + + Vector 200 Occ=0.000000D+00 E= 4.940737D+00 Symmetry=a' + MO Center= 1.6D-01, -2.4D-01, 4.6D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 -2.089746 5 H s 175 -2.089746 6 H s + 30 2.028333 2 C px 2 1.697428 1 H s + 77 1.465568 3 C pz 108 1.461612 3 C fyzz + 122 -1.465568 4 C pz 153 1.461612 4 C fyzz + 74 1.394052 3 C s 119 1.394052 4 C s + + Vector 201 Occ=0.000000D+00 E= 4.953124D+00 Symmetry=a" + MO Center= 3.0D-01, 4.9D-02, -3.0D-12, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 15.982400 3 C s 119 -15.982400 4 C s + 32 -11.220569 2 C pz 77 -5.310917 3 C pz + 122 -5.310917 4 C pz 51 -4.697597 2 C dxz + 232 -3.078522 9 H s 251 3.078522 10 H s + 156 -2.462600 5 H s 175 2.462600 6 H s + + Vector 202 Occ=0.000000D+00 E= 4.988045D+00 Symmetry=a' + MO Center= 1.5D-01, 2.6D-01, -1.7D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.709926 2 C s 194 -2.576050 7 H s + 213 -2.576050 8 H s 77 2.206835 3 C pz + 122 -2.206835 4 C pz 30 1.948254 2 C px + 156 -1.772668 5 H s 175 -1.772668 6 H s + 33 -1.746661 2 C s 88 1.459439 3 C dxx + + Vector 203 Occ=0.000000D+00 E= 5.013149D+00 Symmetry=a" + MO Center= 2.7D-01, -1.3D-02, 3.3D-13, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 2.454194 7 H s 213 -2.454194 8 H s + 108 1.926754 3 C fyzz 153 -1.926754 4 C fyzz + 98 1.602385 3 C dyz 143 1.602385 4 C dyz + 89 -1.531875 3 C dxy 134 1.531875 4 C dxy + 75 -1.345958 3 C px 120 1.345958 4 C px + + Vector 204 Occ=0.000000D+00 E= 5.042302D+00 Symmetry=a' + MO Center= 2.8D-01, 5.6D-02, -1.1D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 194 2.554777 7 H s 213 2.554777 8 H s + 75 -2.294723 3 C px 120 -2.294723 4 C px + 29 -2.161096 2 C s 54 -1.746370 2 C dzz + 89 -1.580083 3 C dxy 134 -1.580083 4 C dxy + 95 -1.473931 3 C dxy 140 -1.473931 4 C dxy + + Vector 205 Occ=0.000000D+00 E= 5.060437D+00 Symmetry=a' + MO Center= 2.1D-01, -1.0D-01, -3.8D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.250221 2 C s 2 -3.298855 1 H s + 232 -3.280139 9 H s 251 -3.280139 10 H s + 156 2.790101 5 H s 175 2.790101 6 H s + 75 2.700167 3 C px 120 2.700167 4 C px + 30 -2.605717 2 C px 33 2.433968 2 C s + + Vector 206 Occ=0.000000D+00 E= 5.074877D+00 Symmetry=a" + MO Center= 3.7D-01, -3.1D-02, -7.8D-13, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.810278 2 C pz 74 -6.641492 3 C s + 119 6.641492 4 C s 77 4.657384 3 C pz + 122 4.657384 4 C pz 51 3.379449 2 C dxz + 232 2.939316 9 H s 251 -2.939316 10 H s + 156 -2.909861 5 H s 175 2.909861 6 H s + + Vector 207 Occ=0.000000D+00 E= 5.093444D+00 Symmetry=a' + MO Center= 4.0D-02, -3.6D-03, 3.1D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 3.349716 3 C fxyz 149 -3.349716 4 C fxyz + 2 2.942181 1 H s 156 2.287696 5 H s + 175 2.287696 6 H s 75 2.106497 3 C px + 120 2.106497 4 C px 194 -2.072928 7 H s + 213 -2.072928 8 H s 29 -1.800703 2 C s + + Vector 208 Occ=0.000000D+00 E= 5.375512D+00 Symmetry=a" + MO Center= -3.1D-01, 2.0D-02, 1.2D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.670533 2 C fxxz 51 -2.888488 2 C dxz + 77 -2.461127 3 C pz 122 -2.461127 4 C pz + 74 2.055175 3 C s 119 -2.055175 4 C s + 32 -1.992738 2 C pz 16 -1.776458 1 H dxz + 194 -1.704206 7 H s 213 1.704206 8 H s + + Vector 209 Occ=0.000000D+00 E= 5.527534D+00 Symmetry=a" + MO Center= -1.6D-01, 3.5D-03, -4.9D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 4.196214 2 C dxz 64 2.868814 2 C fzzz + 105 2.593409 3 C fxzz 150 -2.593409 4 C fxzz + 93 -2.325757 3 C dzz 138 2.325757 4 C dzz + 74 -2.151996 3 C s 90 -2.148261 3 C dxz + 119 2.151996 4 C s 135 -2.148261 4 C dxz + + Vector 210 Occ=0.000000D+00 E= 5.752472D+00 Symmetry=a' + MO Center= -2.3D-01, 1.7D-02, 4.8D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 4.966199 2 C fxzz 48 4.801536 2 C dzz + 29 -3.308755 2 C s 105 2.912612 3 C fxzz + 150 2.912612 4 C fxzz 93 -2.734084 3 C dzz + 138 -2.734084 4 C dzz 25 -2.234387 2 C s + 30 -1.875059 2 C px 90 -1.872734 3 C dxz + + Vector 211 Occ=0.000000D+00 E= 7.072942D+00 Symmetry=a' + MO Center= 3.9D-01, -1.9D-01, -3.2D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.439481 2 C s 72 4.425349 3 C py + 117 4.425349 4 C py 76 -3.629481 3 C py + 121 -3.629481 4 C py 89 3.319319 3 C dxy + 134 3.319319 4 C dxy 232 -2.613053 9 H s + 251 -2.613053 10 H s 239 2.359288 9 H py + + Vector 212 Occ=0.000000D+00 E= 7.129811D+00 Symmetry=a' + MO Center= 9.8D-02, 9.2D-02, -1.1D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.229839 2 C s 75 3.854335 3 C px + 120 3.854335 4 C px 71 -3.762964 3 C px + 116 -3.762964 4 C px 30 3.475334 2 C px + 74 -2.691150 3 C s 119 -2.691150 4 C s + 90 -2.505242 3 C dxz 135 2.505242 4 C dxz + + Vector 213 Occ=0.000000D+00 E= 7.158036D+00 Symmetry=a" + MO Center= 3.7D-01, -1.8D-01, 3.5D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.431678 3 C s 119 -7.431678 4 C s + 32 -6.056762 2 C pz 76 -3.931191 3 C py + 121 3.931191 4 C py 72 3.886463 3 C py + 117 -3.886463 4 C py 232 -3.270253 9 H s + 251 3.270253 10 H s 78 2.974436 3 C s + + Vector 214 Occ=0.000000D+00 E= 7.250292D+00 Symmetry=a" + MO Center= -7.3D-02, 5.0D-02, -2.2D-11, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.642688 3 C s 123 -2.642688 4 C s + 74 2.198439 3 C s 119 -2.198439 4 C s + 75 2.013391 3 C px 120 -2.013391 4 C px + 71 -1.693395 3 C px 116 1.693395 4 C px + 194 -1.485429 7 H s 213 1.485429 8 H s + + Vector 215 Occ=0.000000D+00 E= 7.250700D+00 Symmetry=a' + MO Center= -2.6D-01, 5.1D-02, 2.2D-11, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.704392 2 C s 77 3.370131 3 C pz + 122 -3.370131 4 C pz 30 2.412973 2 C px + 75 2.052120 3 C px 120 2.052120 4 C px + 38 -1.576970 2 C dxy 54 1.326298 2 C dzz + 74 -1.216307 3 C s 119 -1.216307 4 C s + + Vector 216 Occ=0.000000D+00 E= 7.289781D+00 Symmetry=a" + MO Center= 1.8D-01, 7.9D-02, 1.2D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 10.728795 3 C s 119 -10.728795 4 C s + 32 -5.833888 2 C pz 51 -5.136082 2 C dxz + 77 -4.813999 3 C pz 78 4.803975 3 C s + 122 -4.813999 4 C pz 123 -4.803975 4 C s + 71 -2.772304 3 C px 116 2.772304 4 C px + + Vector 217 Occ=0.000000D+00 E= 7.362643D+00 Symmetry=a' + MO Center= -3.5D-01, -2.7D-03, -7.0D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 6.770942 2 C s 26 2.833259 2 C px + 43 -2.834447 2 C dxx 8 2.556224 1 H px + 14 2.320702 1 H dxx 2 -2.225481 1 H s + 30 -2.031162 2 C px 33 1.997729 2 C s + 60 -1.819151 2 C fxzz 27 1.672051 2 C py + + Vector 218 Occ=0.000000D+00 E= 7.404466D+00 Symmetry=a" + MO Center= 1.1D-01, 2.1D-02, 7.2D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.002552 2 C pz 77 5.487001 3 C pz + 122 5.487001 4 C pz 74 4.200148 3 C s + 119 -4.200148 4 C s 78 4.159533 3 C s + 123 -4.159533 4 C s 75 3.139822 3 C px + 120 -3.139822 4 C px 91 -2.861760 3 C dyy + + Vector 219 Occ=0.000000D+00 E= 7.462391D+00 Symmetry=a' + MO Center= 1.6D-01, 1.6D-02, -1.6D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 27.234485 2 C s 77 11.313976 3 C pz + 122 -11.313976 4 C pz 30 9.607821 2 C px + 75 6.354186 3 C px 120 6.354186 4 C px + 33 -5.513211 2 C s 54 5.417427 2 C dzz + 78 5.086835 3 C s 123 5.086835 4 C s + + Vector 220 Occ=0.000000D+00 E= 7.528387D+00 Symmetry=a' + MO Center= -1.1D-01, -4.9D-03, -1.0D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 7.798024 2 C s 27 1.997252 2 C py + 75 1.994720 3 C px 120 1.994720 4 C px + 2 -1.587335 1 H s 77 1.483163 3 C pz + 122 -1.483163 4 C pz 63 -1.464257 2 C fyzz + 91 -1.289488 3 C dyy 136 -1.289488 4 C dyy + + Vector 221 Occ=0.000000D+00 E= 7.580339D+00 Symmetry=a" + MO Center= 1.1D-01, 1.4D-02, 4.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 7.223138 2 C pz 77 6.050073 3 C pz + 122 6.050073 4 C pz 51 3.411149 2 C dxz + 88 -2.304692 3 C dxx 133 2.304692 4 C dxx + 78 2.290267 3 C s 123 -2.290267 4 C s + 156 -2.301663 5 H s 175 2.301663 6 H s + + Vector 222 Occ=0.000000D+00 E= 7.643814D+00 Symmetry=a' + MO Center= -2.3D-02, 1.1D-02, 5.0D-14, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 13.715066 2 C s 77 3.600469 3 C pz + 122 -3.600469 4 C pz 75 2.708898 3 C px + 120 2.708898 4 C px 43 -2.482297 2 C dxx + 2 -2.037808 1 H s 74 -2.039673 3 C s + 119 -2.039673 4 C s 26 1.944649 2 C px + + Vector 223 Occ=0.000000D+00 E= 7.721753D+00 Symmetry=a" + MO Center= 6.3D-03, -1.2D-02, -1.3D-13, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 2.772971 3 C s 119 -2.772971 4 C s + 32 -2.150293 2 C pz 78 1.414932 3 C s + 123 -1.414932 4 C s 232 -1.248497 9 H s + 251 1.248497 10 H s 76 -1.231405 3 C py + 121 1.231405 4 C py 47 -1.195201 2 C dyz + + Vector 224 Occ=0.000000D+00 E= 7.769784D+00 Symmetry=a' + MO Center= -3.3D-01, 1.1D-02, 1.7D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.343172 1 H px 25 -3.263368 2 C s + 26 2.971968 2 C px 43 -2.601538 2 C dxx + 30 -2.469713 2 C px 14 2.379657 1 H dxx + 60 -2.224712 2 C fxzz 1 1.909449 1 H s + 74 -1.824836 3 C s 119 -1.824836 4 C s + + Vector 225 Occ=0.000000D+00 E= 8.003002D+00 Symmetry=a" + MO Center= -1.1D-01, -2.4D-02, 5.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.426345 2 C pz 74 3.162277 3 C s + 119 -3.162277 4 C s 78 2.424728 3 C s + 123 -2.424728 4 C s 91 -2.348632 3 C dyy + 136 2.348632 4 C dyy 77 2.024959 3 C pz + 122 2.024959 4 C pz 45 2.002430 2 C dxz + + Vector 226 Occ=0.000000D+00 E= 8.103786D+00 Symmetry=a' + MO Center= -2.1D-01, 5.7D-02, -1.9D-13, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 3.655093 2 C dxx 26 -3.232965 2 C px + 33 -3.150950 2 C s 8 -2.685062 1 H px + 27 -2.292540 2 C py 71 -2.257346 3 C px + 116 -2.257346 4 C px 74 -2.135181 3 C s + 119 -2.135181 4 C s 14 -1.829831 1 H dxx + + Vector 227 Occ=0.000000D+00 E= 8.184874D+00 Symmetry=a' + MO Center= 3.2D-01, -5.7D-02, 1.2D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 3.237377 3 C py 117 3.237377 4 C py + 27 2.310618 2 C py 29 -2.250310 2 C s + 89 1.604556 3 C dxy 134 1.604556 4 C dxy + 108 -1.470100 3 C fyzz 153 -1.470100 4 C fyzz + 56 -1.302265 2 C fxxy 61 -1.243691 2 C fyyy + + Vector 228 Occ=0.000000D+00 E= 8.218756D+00 Symmetry=a' + MO Center= 3.1D-01, 2.5D-01, 1.0D-12, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.685910 2 C s 30 1.598389 2 C px + 74 -1.202757 3 C s 119 -1.202757 4 C s + 77 1.104089 3 C pz 122 -1.104089 4 C pz + 33 -0.980188 2 C s 75 0.857349 3 C px + 120 0.857349 4 C px 71 -0.818632 3 C px + + Vector 229 Occ=0.000000D+00 E= 8.227216D+00 Symmetry=a" + MO Center= 7.2D-01, 2.0D-02, -2.1D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.396628 3 C py 117 -2.396628 4 C py + 89 1.298350 3 C dxy 134 -1.298350 4 C dxy + 108 -1.171499 3 C fyzz 153 1.171499 4 C fyzz + 78 0.948955 3 C s 123 -0.948955 4 C s + 239 0.863834 9 H py 258 -0.863834 10 H py + + Vector 230 Occ=0.000000D+00 E= 8.231989D+00 Symmetry=a" + MO Center= -8.6D-02, 2.4D-01, 1.2D-12, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.831816 3 C py 117 -1.831816 4 C py + 89 1.514816 3 C dxy 134 -1.514816 4 C dxy + 108 -1.087646 3 C fyzz 153 1.087646 4 C fyzz + 78 1.023189 3 C s 123 -1.023189 4 C s + 71 0.901794 3 C px 116 -0.901794 4 C px + + Vector 231 Occ=0.000000D+00 E= 8.258703D+00 Symmetry=a" + MO Center= 2.3D-01, -1.9D-01, 5.2D-14, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -2.642070 3 C s 119 2.642070 4 C s + 71 2.405309 3 C px 116 -2.405309 4 C px + 51 2.091327 2 C dxz 32 1.893916 2 C pz + 77 1.869619 3 C pz 122 1.869619 4 C pz + 78 -1.115943 3 C s 123 1.115943 4 C s + + Vector 232 Occ=0.000000D+00 E= 8.272895D+00 Symmetry=a' + MO Center= -1.1D+00, -1.3D-01, 8.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 3.366380 2 C py 56 -2.206462 2 C fxxy + 61 -1.761878 2 C fyyy 63 -1.702602 2 C fyzz + 6 -1.115218 1 H py 9 1.046960 1 H py + 29 -0.923013 2 C s 23 -0.818145 2 C py + 50 -0.718234 2 C dxy 31 -0.655417 2 C py + + Vector 233 Occ=0.000000D+00 E= 8.325416D+00 Symmetry=a' + MO Center= 1.9D-01, -1.3D-01, -6.2D-14, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.716293 2 C s 77 4.040910 3 C pz + 122 -4.040910 4 C pz 43 -3.394056 2 C dxx + 74 -3.023503 3 C s 119 -3.023503 4 C s + 30 2.907595 2 C px 25 2.770453 2 C s + 26 2.042175 2 C px 75 1.754614 3 C px + + Vector 234 Occ=0.000000D+00 E= 8.331791D+00 Symmetry=a' + MO Center= 1.3D-01, -3.4D-01, 6.2D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -3.128530 2 C dxx 8 2.897584 1 H px + 26 2.897148 2 C px 14 2.133718 1 H dxx + 3 -1.930155 1 H s 1 1.825778 1 H s + 30 -1.802674 2 C px 25 -1.673631 2 C s + 74 1.673173 3 C s 119 1.673173 4 C s + + Vector 235 Occ=0.000000D+00 E= 8.359179D+00 Symmetry=a" + MO Center= -1.1D+00, -1.4D-01, -4.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.036804 2 C pz 74 1.855677 3 C s + 119 -1.855677 4 C s 57 -1.803743 2 C fxxz + 70 1.623883 3 C s 115 -1.623883 4 C s + 64 -1.429967 2 C fzzz 7 -1.121555 1 H pz + 62 -1.080123 2 C fyyz 10 1.023538 1 H pz + + Vector 236 Occ=0.000000D+00 E= 8.491278D+00 Symmetry=a" + MO Center= 4.5D-01, -2.1D-01, 4.9D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 3.776345 2 C pz 77 2.763804 3 C pz + 122 2.763804 4 C pz 78 2.119921 3 C s + 123 -2.119921 4 C s 91 -1.762819 3 C dyy + 136 1.762819 4 C dyy 71 -1.644836 3 C px + 116 1.644836 4 C px 75 1.493250 3 C px + + Vector 237 Occ=0.000000D+00 E= 8.499974D+00 Symmetry=a' + MO Center= 3.0D-01, -5.9D-02, -9.9D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.050271 2 C s 72 -1.503066 3 C py + 117 -1.503066 4 C py 43 -1.429744 2 C dxx + 90 1.056356 3 C dxz 135 -1.056356 4 C dxz + 91 1.024931 3 C dyy 136 1.024931 4 C dyy + 8 0.834792 1 H px 26 0.752186 2 C px + + Vector 238 Occ=0.000000D+00 E= 8.509243D+00 Symmetry=a" + MO Center= 2.4D-01, 3.4D-01, 4.0D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 6.048031 2 C pz 77 4.027170 3 C pz + 122 4.027170 4 C pz 74 -2.655973 3 C s + 119 2.655973 4 C s 75 2.538853 3 C px + 120 -2.538853 4 C px 70 -1.627462 3 C s + 115 1.627462 4 C s 73 -1.601621 3 C pz + + Vector 239 Occ=0.000000D+00 E= 8.529727D+00 Symmetry=a" + MO Center= 4.0D-01, -2.8D-01, -3.7D-12, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 5.079552 2 C pz 74 -4.564609 3 C s + 119 4.564609 4 C s 77 2.543134 3 C pz + 122 2.543134 4 C pz 89 1.589653 3 C dxy + 134 -1.589653 4 C dxy 75 1.445699 3 C px + 120 -1.445699 4 C px 72 1.326452 3 C py + + Vector 240 Occ=0.000000D+00 E= 8.541828D+00 Symmetry=a' + MO Center= 3.3D-01, 2.0D-01, 4.3D-12, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.824114 2 C s 89 1.820527 3 C dxy + 134 1.820527 4 C dxy 54 1.648271 2 C dzz + 78 1.526290 3 C s 123 1.526290 4 C s + 43 -1.493271 2 C dxx 75 1.493579 3 C px + 120 1.493579 4 C px 33 -1.470004 2 C s + + Vector 241 Occ=0.000000D+00 E= 8.805227D+00 Symmetry=a" + MO Center= -8.4D-02, 2.9D-03, -8.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 7.322046 3 C s 119 -7.322046 4 C s + 45 -4.531664 2 C dxz 32 -4.209072 2 C pz + 70 4.141288 3 C s 115 -4.141288 4 C s + 90 2.812597 3 C dxz 135 2.812597 4 C dxz + 91 -2.147592 3 C dyy 136 2.147592 4 C dyy + + Vector 242 Occ=0.000000D+00 E= 8.825135D+00 Symmetry=a' + MO Center= -1.2D-01, -5.7D-03, 5.7D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 8.911089 2 C py 72 4.946113 3 C py + 117 4.946113 4 C py 56 -4.727073 2 C fxxy + 61 -4.671380 2 C fyyy 63 -4.054389 2 C fyzz + 23 -2.181783 2 C py 89 1.881184 3 C dxy + 134 1.881184 4 C dxy 90 -1.810356 3 C dxz + + Vector 243 Occ=0.000000D+00 E= 8.973072D+00 Symmetry=a' + MO Center= -1.4D-02, 3.0D-02, 5.2D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 5.526150 2 C s 70 4.927526 3 C s + 115 4.927526 4 C s 60 -4.074532 2 C fxzz + 48 -3.958299 2 C dzz 43 -3.777030 2 C dxx + 74 3.769177 3 C s 119 3.769177 4 C s + 91 -3.575824 3 C dyy 136 -3.575824 4 C dyy + + Vector 244 Occ=0.000000D+00 E= 9.134963D+00 Symmetry=a" + MO Center= 2.6D-01, -1.1D-01, 1.8D-12, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 6.996234 3 C py 117 -6.996234 4 C py + 32 -4.534195 2 C pz 89 4.479304 3 C dxy + 134 -4.479304 4 C dxy 70 -3.644519 3 C s + 115 3.644519 4 C s 88 2.855519 3 C dxx + 108 -2.857431 3 C fyzz 133 -2.855519 4 C dxx + + Vector 245 Occ=0.000000D+00 E= 9.147112D+00 Symmetry=a' + MO Center= 7.7D-02, 5.1D-02, -1.4D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.013811 3 C px 116 5.013811 4 C px + 89 4.968102 3 C dxy 134 4.968102 4 C dxy + 29 -3.598829 2 C s 70 2.963427 3 C s + 115 2.963427 4 C s 43 2.899413 2 C dxx + 73 -2.627025 3 C pz 118 2.627025 4 C pz + + Vector 246 Occ=0.000000D+00 E= 9.270026D+00 Symmetry=a" + MO Center= 7.0D-02, 8.3D-02, -5.4D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 5.540289 3 C s 119 -5.540289 4 C s + 71 -5.341979 3 C px 116 5.341979 4 C px + 70 4.953602 3 C s 115 -4.953602 4 C s + 90 -4.257698 3 C dxz 135 -4.257698 4 C dxz + 32 -4.028914 2 C pz 73 3.980930 3 C pz + + Vector 247 Occ=0.000000D+00 E= 9.285885D+00 Symmetry=a' + MO Center= -2.0D-02, -5.6D-02, -4.5D-13, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.939617 2 C s 70 6.798895 3 C s + 115 6.798895 4 C s 27 5.910635 2 C py + 29 -4.920234 2 C s 74 4.113580 3 C s + 119 4.113580 4 C s 56 -3.569888 2 C fxxy + 93 -3.526990 3 C dzz 138 -3.526990 4 C dzz + + Vector 248 Occ=0.000000D+00 E= 9.306632D+00 Symmetry=a" + MO Center= 2.9D-01, 9.5D-02, -1.0D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 9.048280 3 C s 115 -9.048280 4 C s + 93 -5.225409 3 C dzz 138 5.225409 4 C dzz + 71 3.666664 3 C px 116 -3.666664 4 C px + 74 3.260433 3 C s 119 -3.260433 4 C s + 72 3.150357 3 C py 117 -3.150357 4 C py + + Vector 249 Occ=0.000000D+00 E= 9.409613D+00 Symmetry=a' + MO Center= -1.7D-01, -2.6D-02, 1.2D-12, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 8.445562 2 C py 70 -5.100620 3 C s + 115 -5.100620 4 C s 63 -4.504195 2 C fyzz + 56 -4.456337 2 C fxxy 33 -4.407844 2 C s + 61 -4.318924 2 C fyyy 25 -4.132254 2 C s + 30 3.026560 2 C px 90 2.906294 3 C dxz + + Vector 250 Occ=0.000000D+00 E= 9.531568D+00 Symmetry=a' + MO Center= -2.6D-01, 4.4D-02, 5.4D-13, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 11.594745 2 C s 48 -8.002442 2 C dzz + 70 -6.391591 3 C s 115 -6.391591 4 C s + 33 4.880853 2 C s 46 -4.599943 2 C dyy + 43 -4.539381 2 C dxx 26 -4.164925 2 C px + 54 -3.481663 2 C dzz 93 3.171187 3 C dzz + + Vector 251 Occ=0.000000D+00 E= 9.596613D+00 Symmetry=a" + MO Center= 5.1D-01, -3.0D-01, 2.5D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 6.290729 3 C dxy 134 -6.290729 4 C dxy + 101 4.947211 3 C fxxy 146 -4.947211 4 C fxxy + 239 4.061327 9 H py 258 -4.061327 10 H py + 106 3.622219 3 C fyyy 151 -3.622219 4 C fyyy + 200 2.816739 7 H px 219 -2.816739 8 H px + + Vector 252 Occ=0.000000D+00 E= 9.603796D+00 Symmetry=a' + MO Center= 4.5D-01, -3.1D-01, -4.1D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 4.989071 3 C dxy 134 4.989071 4 C dxy + 101 4.670086 3 C fxxy 146 4.670086 4 C fxxy + 239 4.080147 9 H py 258 4.080147 10 H py + 106 3.817533 3 C fyyy 151 3.817533 4 C fyyy + 29 -3.581975 2 C s 90 -2.866636 3 C dxz + + Vector 253 Occ=0.000000D+00 E= 9.637157D+00 Symmetry=a' + MO Center= -1.3D-01, 1.7D-01, 1.8D-12, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 3.936882 3 C dxy 134 3.936882 4 C dxy + 90 3.602660 3 C dxz 135 -3.602660 4 C dxz + 105 3.380042 3 C fxzz 150 3.380042 4 C fxzz + 103 3.260504 3 C fxyy 148 3.260504 4 C fxyy + 164 -2.970542 5 H pz 183 2.970542 6 H pz + + Vector 254 Occ=0.000000D+00 E= 9.685394D+00 Symmetry=a" + MO Center= 1.8D-01, 1.9D-01, -1.7D-12, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 4.801869 3 C dxz 135 4.801869 4 C dxz + 105 3.921691 3 C fxzz 150 -3.921691 4 C fxzz + 89 3.683653 3 C dxy 103 3.684116 3 C fxyy + 134 -3.683653 4 C dxy 148 -3.684116 4 C fxyy + 164 -3.697052 5 H pz 183 -3.697052 6 H pz + + Vector 255 Occ=0.000000D+00 E= 9.830548D+00 Symmetry=a' + MO Center= -8.9D-01, -4.2D-02, -8.5D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.202112 1 H px 55 4.529619 2 C fxxx + 43 -4.400575 2 C dxx 25 -4.215474 2 C s + 29 -4.201071 2 C s 14 3.698232 1 H dxx + 90 -2.923045 3 C dxz 135 2.923045 4 C dxz + 56 2.832978 2 C fxxy 77 -2.515127 3 C pz + + Vector 256 Occ=0.000000D+00 E= 9.970058D+00 Symmetry=a" + MO Center= 1.2D-01, 2.0D-01, -5.9D-14, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.402027 3 C px 116 -5.402027 4 C px + 103 -4.725454 3 C fxyy 148 4.725454 4 C fxyy + 72 -4.315046 3 C py 117 4.315046 4 C py + 100 -3.169975 3 C fxxx 145 3.169975 4 C fxxx + 73 2.576897 3 C pz 102 -2.582994 3 C fxxz + + Vector 257 Occ=0.000000D+00 E= 9.992600D+00 Symmetry=a" + MO Center= 2.8D-01, -5.6D-02, -8.7D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 7.113489 3 C py 117 -7.113489 4 C py + 71 5.084338 3 C px 116 -5.084338 4 C px + 101 -4.894733 3 C fxxy 146 4.894733 4 C fxxy + 106 -3.882491 3 C fyyy 151 3.882491 4 C fyyy + 28 -3.415584 2 C pz 100 -3.005603 3 C fxxx + + Vector 258 Occ=0.000000D+00 E= 1.003731D+01 Symmetry=a' + MO Center= 2.9D-01, 1.6D-01, 7.0D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 9.973303 2 C s 72 7.522468 3 C py + 117 7.522468 4 C py 74 -4.567061 3 C s + 119 -4.567061 4 C s 73 -4.393800 3 C pz + 118 4.393800 4 C pz 106 -4.092841 3 C fyyy + 151 -4.092841 4 C fyyy 25 3.472874 2 C s + + Vector 259 Occ=0.000000D+00 E= 1.005833D+01 Symmetry=a' + MO Center= 8.9D-02, -1.7D-01, -2.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 12.454383 2 C s 26 -5.438729 2 C px + 74 -5.012091 3 C s 119 -5.012091 4 C s + 77 4.639257 3 C pz 122 -4.639257 4 C pz + 72 -4.407871 3 C py 117 -4.407871 4 C py + 30 4.177263 2 C px 73 -4.068697 3 C pz + + Vector 260 Occ=0.000000D+00 E= 1.011448D+01 Symmetry=a" + MO Center= 1.9D-01, -9.0D-02, 8.3D-12, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 9.670922 2 C pz 28 -8.178914 2 C pz + 74 -8.200128 3 C s 119 8.200128 4 C s + 71 4.737755 3 C px 116 -4.737755 4 C px + 64 4.659481 2 C fzzz 51 4.588974 2 C dxz + 57 4.235567 2 C fxxz 62 4.160518 2 C fyyz + + Vector 261 Occ=0.000000D+00 E= 1.013019D+01 Symmetry=a' + MO Center= 7.9D-02, 3.5D-02, -9.7D-12, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 8.467832 3 C px 116 8.467832 4 C px + 29 -5.497881 2 C s 103 -4.756861 3 C fxyy + 148 -4.756861 4 C fxyy 105 -4.583565 3 C fxzz + 150 -4.583565 4 C fxzz 30 -4.369206 2 C px + 100 -4.167575 3 C fxxx 145 -4.167575 4 C fxxx + + Vector 262 Occ=0.000000D+00 E= 1.031411D+01 Symmetry=a' + MO Center= -1.7D-01, 3.9D-02, -1.3D-13, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 12.004492 2 C px 71 -5.534034 3 C px + 116 -5.534034 4 C px 58 -5.332877 2 C fxyy + 60 -4.983503 2 C fxzz 73 -4.969140 3 C pz + 118 4.969140 4 C pz 55 -4.132324 2 C fxxx + 2 2.880551 1 H s 8 2.698383 1 H px + + Vector 263 Occ=0.000000D+00 E= 1.038499D+01 Symmetry=a' + MO Center= -7.2D-02, -2.0D-02, 8.8D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 10.408753 2 C px 60 -6.784228 2 C fxzz + 73 6.615248 3 C pz 118 -6.615248 4 C pz + 33 6.222934 2 C s 29 -5.441330 2 C s + 58 -5.023765 2 C fxyy 55 -4.897447 2 C fxxx + 78 -4.336122 3 C s 123 -4.336122 4 C s + + Vector 264 Occ=0.000000D+00 E= 1.041956D+01 Symmetry=a" + MO Center= -2.4D-01, 3.2D-02, 1.1D-12, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 14.010961 2 C pz 32 -11.888204 2 C pz + 74 8.041122 3 C s 119 -8.041122 4 C s + 64 -7.675789 2 C fzzz 57 -7.400558 2 C fxxz + 62 -7.050677 2 C fyyz 71 5.315996 3 C px + 116 -5.315996 4 C px 51 -4.831535 2 C dxz + + Vector 265 Occ=0.000000D+00 E= 1.057377D+01 Symmetry=a" + MO Center= 1.7D-01, 6.5D-03, 4.4D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 11.327623 2 C pz 73 -11.237235 3 C pz + 118 -11.237235 4 C pz 77 8.541799 3 C pz + 122 8.541799 4 C pz 109 5.614089 3 C fzzz + 154 5.614089 4 C fzzz 102 5.275516 3 C fxxz + 147 5.275516 4 C fxxz 75 4.892338 3 C px + + Vector 266 Occ=0.000000D+00 E= 2.902037D+01 Symmetry=a' + MO Center= -3.3D-02, 1.3D-02, 1.8D-13, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.473934 3 C s 115 2.473934 4 C s + 25 2.284277 2 C s 65 -1.176374 3 C s + 110 -1.176374 4 C s 20 -1.130942 2 C s + 66 0.924589 3 C s 111 0.924589 4 C s + 21 0.899353 2 C s 93 -0.688787 3 C dzz + + Vector 267 Occ=0.000000D+00 E= 2.910497D+01 Symmetry=a" + MO Center= 2.0D-01, 8.7D-04, -1.9D-13, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.888691 3 C s 115 -2.888691 4 C s + 65 -1.427610 3 C s 110 1.427610 4 C s + 74 1.294333 3 C s 119 -1.294333 4 C s + 66 1.147449 3 C s 111 -1.147449 4 C s + 32 -1.003583 2 C pz 87 -0.773849 3 C dzz + + Vector 268 Occ=0.000000D+00 E= 2.929604D+01 Symmetry=a' + MO Center= -3.0D-01, 2.8D-02, -1.7D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.249499 2 C s 20 -1.676243 2 C s + 70 -1.563773 3 C s 115 -1.563773 4 C s + 21 1.383613 2 C s 46 -0.931088 2 C dyy + 42 -0.921187 2 C dzz 37 -0.878292 2 C dxx + 40 -0.842215 2 C dyy 65 0.804786 3 C s + alpha - beta orbital overlaps ----------------------------- @@ -3707,47 +13896,47 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 - overlap 0.996 0.999 0.832 0.915 0.997 0.994 0.989 0.989 0.958 0.959 + overlap 0.996 0.999 0.827 0.909 0.997 0.994 0.988 0.989 0.958 0.959 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 24 23 25 26 27 28 29 30 - overlap 0.973 0.960 0.904 0.992 0.977 0.834 0.990 0.902 0.966 0.934 + overlap 0.974 0.961 0.903 0.992 0.977 0.833 0.989 0.902 0.966 0.932 alpha 31 32 33 34 35 36 37 38 39 40 beta 32 31 33 34 35 36 37 38 39 40 - overlap 0.992 0.939 0.992 0.932 0.992 0.993 0.916 0.972 0.997 0.990 + overlap 0.991 0.937 0.992 0.933 0.991 0.992 0.917 0.972 0.997 0.990 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 44 43 45 46 47 48 49 50 - overlap 0.998 0.975 0.973 0.998 0.997 0.990 0.997 0.847 0.845 0.999 + overlap 0.998 0.976 0.974 0.998 0.997 0.990 0.998 0.847 0.845 0.999 alpha 51 52 53 54 55 56 57 58 59 60 beta 51 52 53 54 55 56 57 58 59 60 - overlap 0.941 0.937 0.981 0.996 0.893 0.990 0.982 0.992 0.954 0.849 + overlap 0.941 0.936 0.981 0.996 0.893 0.990 0.982 0.993 0.955 0.851 alpha 61 62 63 64 65 66 67 68 69 70 beta 63 62 61 64 65 67 66 69 68 70 - overlap 0.906 0.912 0.822 0.992 0.983 0.990 0.911 0.989 0.951 0.961 + overlap 0.904 0.910 0.824 0.992 0.983 0.990 0.911 0.989 0.951 0.961 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 74 73 75 77 76 78 80 79 - overlap 0.994 0.966 0.906 0.996 0.928 0.962 0.987 0.960 0.956 0.973 + overlap 0.994 0.966 0.906 0.996 0.928 0.962 0.987 0.959 0.956 0.973 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 91 - overlap 0.959 0.986 0.972 0.876 0.936 0.825 0.964 0.966 0.764 0.999 + overlap 0.959 0.986 0.973 0.875 0.936 0.824 0.964 0.966 0.767 0.999 alpha 91 92 93 94 95 96 97 98 99 100 beta 89 92 93 94 95 96 97 98 99 100 - overlap 0.696 0.990 0.997 0.997 0.928 0.931 0.993 0.999 0.999 0.988 + overlap 0.699 0.990 0.997 0.997 0.927 0.930 0.993 0.999 0.999 0.988 alpha 101 102 103 104 105 106 107 108 109 110 @@ -3761,8 +13950,8 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 121 122 123 124 125 126 127 128 129 130 - beta 121 122 123 124 125 126 127 128 129 130 - overlap 0.998 0.985 0.997 0.985 0.999 0.991 0.991 0.998 0.999 0.998 + beta 121 122 123 124 126 125 127 128 129 130 + overlap 0.998 0.985 0.997 0.985 0.991 0.999 0.991 0.998 0.999 0.998 alpha 131 132 133 134 135 136 137 138 139 140 @@ -3772,12 +13961,12 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 141 142 143 144 145 146 147 148 149 150 beta 141 142 143 144 145 146 147 148 149 150 - overlap 0.977 0.989 0.990 0.971 0.965 0.999 0.990 0.999 0.998 0.821 + overlap 0.977 0.989 0.990 0.972 0.965 0.999 0.990 0.999 0.998 0.820 alpha 151 152 153 154 155 156 157 158 159 160 beta 151 152 153 154 155 156 157 158 159 160 - overlap 0.835 0.999 0.963 0.998 0.953 0.990 0.955 0.987 0.988 0.997 + overlap 0.834 0.999 0.964 0.998 0.953 0.990 0.955 0.987 0.988 0.997 alpha 161 162 163 164 165 166 167 168 169 170 @@ -3792,7 +13981,7 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 181 182 183 184 185 186 187 188 189 190 beta 181 182 183 184 185 187 186 188 189 190 - overlap 0.954 0.967 0.997 0.998 0.997 0.969 0.999 0.999 0.965 0.933 + overlap 0.954 0.967 0.997 0.998 0.997 0.969 0.999 0.999 0.966 0.934 alpha 191 192 193 194 195 196 197 198 199 200 @@ -3807,17 +13996,17 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 211 212 213 214 215 216 217 218 219 220 beta 211 212 213 215 213 216 217 218 219 220 - overlap 0.972 0.985 0.698 0.939 0.715 0.909 0.959 0.999 0.981 0.963 + overlap 0.973 0.986 0.700 0.939 0.713 0.908 0.959 0.999 0.981 0.963 alpha 221 222 223 224 225 226 227 228 229 230 beta 221 222 223 224 225 226 227 228 229 230 - overlap 0.997 0.972 0.987 0.974 0.999 0.998 0.991 0.998 0.980 0.988 + overlap 0.997 0.973 0.987 0.974 0.999 0.998 0.991 0.998 0.980 0.988 alpha 231 232 233 234 235 236 237 238 239 240 beta 232 231 233 234 235 236 237 238 239 240 - overlap 0.985 0.991 0.929 0.926 0.999 0.987 0.999 0.998 0.987 0.998 + overlap 0.985 0.991 0.928 0.925 0.999 0.987 0.999 0.998 0.987 0.998 alpha 241 242 243 244 245 246 247 248 249 250 @@ -3827,7 +14016,7 @@ File balance: exchanges= 46 moved= 98 time= 0.0 alpha 251 252 253 254 255 256 257 258 259 260 beta 251 252 253 254 255 256 257 258 259 260 - overlap 0.999 0.995 0.990 1.000 0.989 0.996 0.996 0.985 0.987 0.996 + overlap 0.999 0.995 0.989 1.000 0.989 0.996 0.996 0.985 0.987 0.996 alpha 261 262 263 264 265 266 267 268 @@ -3838,7 +14027,7 @@ File balance: exchanges= 46 moved= 98 time= 0.0 Expectation value of S2: -------------------------- = 0.7555 (Exact = 0.7500) - + center of mass -------------- @@ -3846,39 +14035,36 @@ File balance: exchanges= 46 moved= 98 time= 0.0 moments of inertia (a.u.) ------------------ - 218.332727190370 0.000000000000 0.000000000000 - 0.000000000000 243.883291852522 0.000000000000 + 218.332727190370 -0.000000000000 0.000000000000 + -0.000000000000 243.883291852522 0.000000000000 0.000000000000 0.000000000000 48.164844196580 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -13.000000 -12.000000 25.000000 - - 1 1 0 0 0.052705 0.417370 -0.364665 0.000000 - 1 0 1 0 -0.077631 -0.099431 0.021800 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -15.534130 -23.312773 -21.208259 28.986901 - 2 1 1 0 0.247813 0.241637 -0.421526 0.427703 + 0 0 0 0 -0.000000 -13.000000 -12.000000 25.000000 + + 1 1 0 0 0.052435 0.417226 -0.364791 -0.000000 + 1 0 1 0 -0.077690 -0.099346 0.021656 -0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -15.534821 -23.313664 -21.208058 28.986901 + 2 1 1 0 0.248025 0.241800 -0.421478 0.427703 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -16.299465 -15.050604 -12.439115 11.190255 + 2 0 2 0 -16.299915 -15.051220 -12.438950 11.190255 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -15.470912 -75.726658 -73.740815 133.996561 - - - Parallel integral file used 8393 records with 0 large values - - - Task times cpu: 32.0s wall: 34.2s - + 2 0 0 2 -15.472511 -75.727870 -73.741201 133.996561 + + Task times cpu: 8.7s wall: 9.2s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3889,32 +14075,38 @@ File balance: exchanges= 46 moved= 98 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1128 1128 3.84e+04 7400 1.31e+04 0 0 0 -number of processes/call 2.68e+00 1.71e+00 1.90e+00 0.00e+00 0.00e+00 -bytes total: 5.59e+08 8.29e+07 2.77e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 4.94e+08 5.54e+07 2.49e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3782072 bytes - +calls: 1121 1121 1.95e+04 5018 8933 0 0 1296 +number of processes/call 2.75e+00 2.36e+00 2.21e+00 0.00e+00 0.00e+00 +bytes total: 4.99e+08 7.08e+07 2.36e+08 0.00e+00 0.00e+00 1.04e+04 +bytes remote: 3.94e+08 4.97e+07 1.75e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 4894000 bytes + MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 122, address 0xbc4cad8: + type of elements: double precision + number of elements: 6291456 + address of client space: 0xbc4cb40 + index for client space: 8507713 + total number of bytes: 50331760 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 24 51 - current total bytes 0 0 - maximum total bytes 427111360 35412416 - maximum total K-bytes 427112 35413 - maximum total M-bytes 428 36 - - + current number of blocks 1 0 + maximum number of blocks 22 55 + current total bytes 50331760 0 + maximum total bytes 51098880 37458680 + maximum total K-bytes 51099 37459 + maximum total M-bytes 52 38 + + 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 @@ -3922,22 +14114,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, 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. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. 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. Wong, Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. 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, L. Jensen, 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: 229.8s wall: 1352.5s + Total times cpu: 60.7s wall: 63.0s