From 3f262e414a3eb6ea37ccd4a93b940f529f2ce605 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 21 Aug 2025 14:38:43 -0700 Subject: [PATCH] added libxc cf22d tests [ci skip] --- QA/dolibxctests.mpi | 4 + QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw | 26 + QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out | 3685 ++++++++++++++++++ QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw | 26 + QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out | 1783 +++++++++ 5 files changed, 5524 insertions(+) create mode 100644 QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw create mode 100644 QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out create mode 100644 QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw create mode 100644 QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out diff --git a/QA/dolibxctests.mpi b/QA/dolibxctests.mpi index b787ad61da..75e3a1ae8b 100755 --- a/QA/dolibxctests.mpi +++ b/QA/dolibxctests.mpi @@ -41,5 +41,9 @@ let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_scanl let "myexit+=$?" ./runtests.mpi.unix procs $np libxc_waterdimer_bmk +let "myexit+=$?" +./runtests.mpi.unix procs $np libxc_h2o_cf22d +let "myexit+=$?" +./runtests.mpi.unix procs $np libxc_ch3_cf22d fi exit $myexit diff --git a/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw b/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw new file mode 100644 index 0000000000..4a069bbd41 --- /dev/null +++ b/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw @@ -0,0 +1,26 @@ +echo + +start + +geometry ang2au 1.88972612 + C 0. 0. 0. + H 0. 1.0777 0. + H 0.93332 -0.53885 0. + H -0.93332 -0.53885 0. +end + +basis spherical +* library def2-qzvp +end + +dft + mult 2 + xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1. + disp vdw 3 + grid fine +end + +set dft:vdw_s6 1. +set dft:vdw_s8 1d-10 +set dft:vdw_sr6 1.53 +task dft \ No newline at end of file diff --git a/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out b/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out new file mode 100644 index 0000000000..25fa61482a --- /dev/null +++ b/QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.out @@ -0,0 +1,3685 @@ + argument 1 = /data/edo/nwchem/nwchem-makemay2025//QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== +echo + +start + +geometry ang2au 1.88972612 + C 0. 0. 0. + H 0. 1.0777 0. + H 0.93332 -0.53885 0. + H -0.93332 -0.53885 0. +end + +basis spherical +* library def2-qzvp +end + +dft + mult 2 + xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1. + disp vdw 3 + grid fine +end + +set dft:vdw_s6 1. +set dft:vdw_s8 1d-10 +set dft:vdw_sr6 1.53 +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /data/edo/nwchem/nwchem-makemay2025//bin/LINUX64/nwchem + date = Thu Aug 21 14:32:25 2025 + + compiled = Thu_Aug_21_14:31:50_2025 + source = /data/edo/nwchem/nwchem-makemay2025 + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1460-g46843b4237 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem-makemay2025//QA/tests/libxc_ch3_cf22d/libxc_ch3_cf22d.nw + prefix = libxc_ch3_cf22d. + data base = ./libxc_ch3_cf22d.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 70872204 doubles = 540.7 Mbytes + stack = 70872207 doubles = 540.7 Mbytes + global = 40498403 doubles = 309.0 Mbytes (distinct from heap & stack) + total = 182242814 doubles = 1390.4 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889726120 + (inverse scale = 0.529177212) + + D3H symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889726120 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 0.76205078 0.76205078 0.00000000 + 3 H 1.0000 0.27892995 -1.04098073 0.00000000 + 4 H 1.0000 -1.04098073 0.27892995 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6888994147 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.07770 + 2 Stretch 1 3 1.07770 + 3 Stretch 1 4 1.07770 + 4 Bend 2 1 3 120.00000 + 5 Bend 2 1 4 120.00000 + 6 Bend 3 1 4 120.00000 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.76205078 0.76205078 0.00000000 + H 0.27892995 -1.04098073 0.00000000 + H -1.04098073 0.27892995 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03656 | 1.07770 + 3 H | 1 C | 2.03656 | 1.07770 + 4 H | 1 C | 2.03656 | 1.07770 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.00 + 2 H | 1 C | 4 H | 120.00 + 3 H | 1 C | 4 H | 120.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-qzvp on all atoms + + + luout is 6 + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.70250710E+04 0.000039 + 1 S 1.00399865E+04 0.000301 + 1 S 2.28493169E+03 0.001579 + 1 S 6.47141221E+02 0.006609 + 1 S 2.11094723E+02 0.023367 + 1 S 7.61776439E+01 0.070421 + 1 S 2.96338392E+01 0.173603 + 1 S 1.21877851E+01 0.322923 + + 2 S 5.30260063E+01 0.074897 + 2 S 1.52585028E+01 0.761362 + + 3 S 5.24039575E+00 1.000000 + + 4 S 2.29050224E+00 1.000000 + + 5 S 6.96732830E-01 1.000000 + + 6 S 2.75993374E-01 1.000000 + + 7 S 1.07398844E-01 1.000000 + + 8 P 1.05125551E+02 0.000846 + 8 P 2.48844611E+01 0.006627 + 8 P 7.86372308E+00 0.030120 + 8 P 2.84070018E+00 0.099951 + 8 P 1.12271373E+00 0.238263 + + 9 P 4.60507256E-01 1.000000 + + 10 P 1.89375309E-01 1.000000 + + 11 P 7.59837916E-02 1.000000 + + 12 D 1.84800000E+00 1.000000 + + 13 D 6.49000000E-01 1.000000 + + 14 D 2.28000000E-01 1.000000 + + 15 F 1.41900000E+00 1.000000 + + 16 F 4.85000000E-01 1.000000 + + 17 G 1.01100000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.90691690E+02 0.000708 + 1 S 2.86055320E+01 0.005468 + 1 S 6.50959430E+00 0.027967 + 1 S 1.84124550E+00 0.107645 + + 2 S 5.98537250E-01 1.000000 + + 3 S 2.13976240E-01 1.000000 + + 4 S 8.03162860E-02 1.000000 + + 5 P 2.29200000E+00 1.000000 + + 6 P 8.38000000E-01 1.000000 + + 7 P 2.92000000E-01 1.000000 + + 8 D 2.06200000E+00 1.000000 + + 9 D 6.62000000E-01 1.000000 + + 10 F 1.39700000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-qzvp 17 57 7s4p3d2f1g + H def2-qzvp 10 30 4s3p2d1f + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C def2-qzvp 17 57 7s4p3d2f1g + H def2-qzvp 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1' 26 + a1" 4 + a2' 9 + a2" 14 + e' 62 + e" 32 + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 147 + number of shells: 47 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.463 + mgga_c_cf22d 1.000 + hyb_mgga_x_cf22d 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 8.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 130 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.000000000100 + sr6 scale factor : 1.530000000000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000000235500 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.17235788 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.492127 + 1-e energy = -70.491085 + 2-e energy = 21.310059 + HOMO = -0.175965 + LUMO = 0.075167 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + Local filesystem for scratch_dir + + Integral file = ./libxc_ch3_cf22d.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 102 Max. records in file = 1306979 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.882D+05 #integrals = 8.731D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 5 time= 0.0 + + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_ch3_cf22d.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 6969980 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 64.00 63997460 + Stack Space remaining (MW): 70.87 70870860 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.7880284815 -4.95D+01 8.07D-04 7.89D-01 2.6 + 8.77D-04 7.74D-01 + d= 0,ls=0.0,diis 2 -39.8039879175 -1.60D-02 1.66D-04 1.88D-02 3.3 + 1.26D-04 2.00D-02 + d= 0,ls=0.0,diis 3 -39.8045161173 -5.28D-04 8.33D-05 2.42D-04 4.0 + 3.91D-05 8.01D-05 + d= 0,ls=0.0,diis 4 -39.8045953926 -7.93D-05 1.89D-05 5.39D-05 4.7 + 2.82D-05 1.02D-04 + d= 0,ls=0.0,diis 5 -39.8046368215 -4.14D-05 1.58D-05 2.80D-06 5.3 + 1.96D-05 2.06D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -39.8046405275 -3.71D-06 2.36D-06 5.06D-08 6.0 + 2.97D-06 6.06D-08 + d= 0,ls=0.0,diis 7 -39.8046406038 -7.63D-08 9.96D-08 2.20D-10 6.7 + 2.00D-07 2.97D-10 + + + Total DFT energy = -39.804640603811 + One electron energy = -71.607875048848 + Coulomb energy = 28.546151743659 + Exchange-Corr. energy = -6.431816477820 + Nuclear repulsion energy = 9.688899414697 + + Dispersion correction = -0.000000235500 + + Numeric. integr. density = 9.000000010848 + + Total iterative time = 5.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.016033D+01 Symmetry=a1' + MO Center= 2.3D-19, 1.6D-19, 2.0D-36, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569491 1 C s 3 0.369025 1 C s + 4 0.179789 1 C s 2 -0.029383 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.519003D-01 Symmetry=a1' + MO Center= -2.7D-17, 4.1D-18, 1.4D-32, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.435108 1 C s 5 0.275334 1 C s + 7 0.167200 1 C s 3 -0.123140 1 C s + 1 -0.111175 1 C s 4 -0.093605 1 C s + 59 0.074246 2 H s 89 0.074246 3 H s + 119 0.074246 4 H s 58 0.055804 2 H s + + Vector 3 Occ=1.000000D+00 E=-4.744277D-01 Symmetry=e' + MO Center= 2.2D-01, -1.1D-01, 2.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.260727 1 C py 9 0.239435 1 C py + 15 0.206203 1 C py 89 -0.135488 3 H s + 90 -0.124463 3 H s 59 0.120357 2 H s + 60 0.110564 2 H s 88 -0.094384 3 H s + 58 0.083844 2 H s 91 -0.054537 3 H s + + Vector 4 Occ=1.000000D+00 E=-4.744277D-01 Symmetry=e' + MO Center= -2.2D-01, 1.1D-01, -1.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.260727 1 C px 8 0.239435 1 C px + 14 0.206203 1 C px 119 -0.147712 4 H s + 120 -0.135693 4 H s 118 -0.102900 4 H s + 59 0.086960 2 H s 60 0.079884 2 H s + 58 0.060578 2 H s 89 0.060753 3 H s + + Vector 5 Occ=1.000000D+00 E=-2.712896D-01 Symmetry=a2" + MO Center= -2.7D-18, -6.1D-18, 1.1D-28, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.320525 1 C pz 13 0.315185 1 C pz + 10 0.309851 1 C pz 19 0.225416 1 C pz + + Vector 6 Occ=0.000000D+00 E= 5.830068D-02 Symmetry=a1' + MO Center= -2.3D-13, 6.5D-14, -1.1D-14, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.753600 1 C s 61 -1.159528 2 H s + 91 -1.159528 3 H s 121 -1.159528 4 H s + 5 0.179442 1 C s 60 -0.148599 2 H s + 90 -0.148599 3 H s 120 -0.148599 4 H s + 6 0.137393 1 C s 32 -0.098333 1 C d 0 + + Vector 7 Occ=0.000000D+00 E= 1.248634D-01 Symmetry=e' + MO Center= -1.2D-01, -1.1D+00, 7.8D-30, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 3.613844 3 H s 121 -2.397977 4 H s + 90 -2.225497 3 H s 120 1.476735 4 H s + 18 1.396707 1 C py 61 -1.215867 2 H s + 15 -1.074802 1 C py 60 0.748762 2 H s + 17 -0.672028 1 C px 34 -0.524553 1 C d 2 + + Vector 8 Occ=0.000000D+00 E= 1.248634D-01 Symmetry=e' + MO Center= 1.2D-01, 1.1D+00, 1.2D-15, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.470926 2 H s 121 -2.788435 4 H s + 60 -2.137485 2 H s 120 1.717190 4 H s + 17 -1.396707 1 C px 14 1.074802 1 C px + 91 -0.682491 3 H s 18 -0.672028 1 C py + 30 0.524553 1 C d -2 15 0.517143 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.601558D-01 Symmetry=e' + MO Center= 8.8D-01, -2.1D-02, -1.2D-29, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.185757 1 C px 121 3.095565 4 H s + 91 -1.868778 3 H s 18 -1.276013 1 C py + 14 -1.247994 1 C px 61 -1.226787 2 H s + 120 -0.556592 4 H s 15 0.499868 1 C py + 90 0.336012 3 H s 60 0.220580 2 H s + + Vector 10 Occ=0.000000D+00 E= 1.601558D-01 Symmetry=e' + MO Center= -8.8D-01, 2.1D-02, -6.6D-16, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.185757 1 C py 61 -2.866165 2 H s + 91 2.495511 3 H s 17 1.276013 1 C px + 15 -1.247994 1 C py 60 0.515345 2 H s + 14 -0.499868 1 C px 90 -0.448700 3 H s + 121 0.370654 4 H s 30 -0.211251 1 C d -2 + + Vector 11 Occ=0.000000D+00 E= 1.692668D-01 Symmetry=a2" + MO Center= 2.3D-18, -2.7D-19, 1.1D-14, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.456157 1 C pz 16 -0.938954 1 C pz + 10 -0.212629 1 C pz 13 -0.055792 1 C pz + 45 0.031360 1 C f 0 + + Vector 12 Occ=0.000000D+00 E= 2.610317D-01 Symmetry=a1' + MO Center= 1.3D-13, 7.6D-14, 1.8D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.155542 1 C s 6 3.997775 1 C s + 60 -3.713698 2 H s 90 -3.713698 3 H s + 120 -3.713698 4 H s 99 -0.983784 3 H py + 128 -0.983784 4 H px 68 0.720180 2 H px + 69 0.720180 2 H py 32 -0.578138 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 3.803342D-01 Symmetry=e' + MO Center= -1.4D-01, 4.9D-01, -4.7D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.938533 2 H s 120 -5.959088 4 H s + 14 -5.285801 1 C px 61 -4.556063 2 H s + 121 4.571833 4 H s 17 3.337654 1 C px + 15 -1.399387 1 C py 30 -1.201401 1 C d -2 + 128 -1.191695 4 H px 68 -0.939249 2 H px + + Vector 14 Occ=0.000000D+00 E= 3.803342D-01 Symmetry=e' + MO Center= 1.4D-01, -4.9D-01, 4.0D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 6.869094 3 H s 15 5.285801 1 C py + 91 -5.269993 3 H s 60 -3.452348 2 H s + 120 -3.416746 4 H s 18 -3.337654 1 C py + 61 2.648653 2 H s 121 2.621340 4 H s + 14 -1.399387 1 C px 99 1.334226 3 H py + + Vector 15 Occ=0.000000D+00 E= 3.821663D-01 Symmetry=a1' + MO Center= -3.0D-12, 2.5D-12, 1.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 9.424551 1 C s 60 -2.544619 2 H s + 90 -2.544619 3 H s 120 -2.544619 4 H s + 6 2.216153 1 C s 61 -1.768510 2 H s + 91 -1.768510 3 H s 121 -1.768510 4 H s + 99 -1.171616 3 H py 128 -1.171616 4 H px + + Vector 16 Occ=0.000000D+00 E= 4.477651D-01 Symmetry=e" + MO Center= -1.9D-01, -5.9D-02, 1.1D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.596616 1 C d 1 130 0.363803 4 H pz + 31 0.359883 1 C d -1 100 -0.272832 3 H pz + 70 -0.090971 2 H pz 127 -0.076512 4 H pz + 97 0.057379 3 H pz 28 -0.050100 1 C d 1 + 23 0.032358 1 C d 1 124 0.031338 4 H pz + + Vector 17 Occ=0.000000D+00 E= 4.477651D-01 Symmetry=e" + MO Center= 1.9D-01, 5.9D-02, -3.5D-15, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.596616 1 C d -1 70 0.367562 2 H pz + 33 -0.359883 1 C d 1 100 -0.262564 3 H pz + 130 -0.104998 4 H pz 67 -0.077302 2 H pz + 97 0.055220 3 H pz 26 -0.050100 1 C d -1 + 21 0.032358 1 C d -1 64 0.031662 2 H pz + + Vector 18 Occ=0.000000D+00 E= 6.528860D-01 Symmetry=e' + MO Center= -7.6D-02, 2.7D-01, -3.8D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 5.291921 3 H s 15 2.927784 1 C py + 60 -2.689663 2 H s 120 -2.602258 4 H s + 34 1.638208 1 C d 2 18 1.293484 1 C py + 12 1.105070 1 C py 30 0.966764 1 C d -2 + 14 -0.754650 1 C px 99 0.745226 3 H py + + Vector 19 Occ=0.000000D+00 E= 6.528860D-01 Symmetry=e' + MO Center= 7.6D-02, -2.7D-01, 3.3D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 -4.608169 4 H s 60 4.557707 2 H s + 14 -2.927784 1 C px 30 -1.638208 1 C d -2 + 17 -1.293484 1 C px 11 -1.105070 1 C px + 34 0.966764 1 C d 2 15 -0.754650 1 C py + 128 -0.604247 4 H px 69 -0.598776 2 H py + + Vector 20 Occ=0.000000D+00 E= 6.547788D-01 Symmetry=a1' + MO Center= -8.1D-14, 2.9D-13, 3.3D-27, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.303739 1 C s 6 6.790399 1 C s + 60 -4.429654 2 H s 90 -4.429654 3 H s + 120 -4.429654 4 H s 32 -2.612842 1 C d 0 + 5 -1.445181 1 C s 59 -0.917806 2 H s + 89 -0.917806 3 H s 119 -0.917806 4 H s + + Vector 21 Occ=0.000000D+00 E= 6.788547D-01 Symmetry=a2' + MO Center= 9.1D-14, 2.2D-14, 3.2D-29, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.187908 3 H px 129 -1.187908 4 H py + 68 -0.869609 2 H px 69 0.869609 2 H py + 42 0.643187 1 C f -3 48 -0.643187 1 C f 3 + 99 0.318299 3 H py 128 -0.318299 4 H px + 80 0.312924 2 H d 2 106 0.271001 3 H d -2 + + Vector 22 Occ=0.000000D+00 E= 7.588454D-01 Symmetry=a2" + MO Center= 7.4D-16, -1.2D-15, -3.8D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.102462 1 C pz 19 0.986164 1 C pz + 16 -0.954416 1 C pz 70 -0.650181 2 H pz + 100 -0.650181 3 H pz 130 -0.650181 4 H pz + 10 0.269773 1 C pz 67 0.088071 2 H pz + 97 0.088071 3 H pz 127 0.088071 4 H pz + + Vector 23 Occ=0.000000D+00 E= 8.040837D-01 Symmetry=e' + MO Center= 1.1D-01, 6.4D-02, -1.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 15.001285 2 H s 15 -12.015077 1 C py + 14 -9.225742 1 C px 90 -9.206680 3 H s + 120 -5.794605 4 H s 30 -4.451534 1 C d -2 + 61 -3.514518 2 H s 68 -2.577435 2 H px + 69 -2.543948 2 H py 18 2.166257 1 C py + + Vector 24 Occ=0.000000D+00 E= 8.040837D-01 Symmetry=e' + MO Center= -1.1D-01, -6.4D-02, -1.7D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 13.976475 4 H s 14 12.015077 1 C px + 90 -12.006513 3 H s 15 -9.225742 1 C py + 34 -4.451534 1 C d 2 121 -3.274424 4 H s + 128 3.277034 4 H px 99 -2.828297 3 H py + 91 2.812899 3 H s 17 -2.166257 1 C px + + Vector 25 Occ=0.000000D+00 E= 8.197960D-01 Symmetry=a2" + MO Center= 1.3D-15, -8.8D-16, -1.6D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.360998 1 C pz 70 -1.261309 2 H pz + 100 -1.261309 3 H pz 130 -1.261309 4 H pz + 19 -0.560324 1 C pz 13 -0.436347 1 C pz + 45 -0.250370 1 C f 0 107 -0.169969 3 H d -1 + 139 0.169969 4 H d 1 10 -0.163115 1 C pz + + Vector 26 Occ=0.000000D+00 E= 8.258585D-01 Symmetry=e" + MO Center= 1.2D-01, 1.5D-01, 1.2D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.204448 2 H pz 33 1.637789 1 C d 1 + 31 -1.434832 1 C d -1 130 -1.228327 4 H pz + 100 -0.976122 3 H pz 43 -0.342061 1 C f -2 + 79 0.227839 2 H d 1 77 -0.223211 2 H d -1 + 139 0.182341 4 H d 1 107 -0.147943 3 H d -1 + + Vector 27 Occ=0.000000D+00 E= 8.258585D-01 Symmetry=e" + MO Center= -1.2D-01, -1.5D-01, 3.3D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.981913 3 H pz 130 -1.836303 4 H pz + 31 1.637789 1 C d -1 33 1.434832 1 C d 1 + 47 0.342061 1 C f 2 107 0.271295 3 H d -1 + 139 0.249479 4 H d 1 70 -0.145611 2 H pz + 26 0.133005 1 C d -1 28 0.116523 1 C d 1 + + Vector 28 Occ=0.000000D+00 E= 8.958512D-01 Symmetry=a1' + MO Center= 3.2D-14, 5.8D-13, -2.1D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.617520 1 C s 7 8.582946 1 C s + 60 -7.733061 2 H s 90 -7.733061 3 H s + 120 -7.733061 4 H s 99 -2.995722 3 H py + 128 -2.995722 4 H px 68 2.193020 2 H px + 69 2.193020 2 H py 32 -1.316526 1 C d 0 + + Vector 29 Occ=0.000000D+00 E= 9.818091D-01 Symmetry=e' + MO Center= -9.7D-02, 3.0D-02, -1.0D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 11.022910 4 H s 14 6.052442 1 C px + 60 -5.691802 2 H s 90 -5.331109 3 H s + 34 -3.804634 1 C d 2 121 -3.098585 4 H s + 128 3.050285 4 H px 68 2.582613 2 H px + 98 2.395835 3 H px 30 2.293500 1 C d -2 + + Vector 30 Occ=0.000000D+00 E= 9.818091D-01 Symmetry=e' + MO Center= 9.7D-02, -3.0D-02, 3.1D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 -9.650244 3 H s 60 9.441997 2 H s + 15 -6.052442 1 C py 30 -3.804634 1 C d -2 + 99 -2.956653 3 H py 69 -2.769876 2 H py + 91 2.712723 3 H s 61 -2.654184 2 H s + 34 -2.293500 1 C d 2 129 -2.302204 4 H py + + Vector 31 Occ=0.000000D+00 E= 1.161296D+00 Symmetry=a1' + MO Center= -1.8D-12, -4.9D-13, 5.6D-19, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.652839 1 C s 7 8.981645 1 C s + 60 -5.061216 2 H s 90 -5.061216 3 H s + 120 -5.061216 4 H s 99 -2.712301 3 H py + 128 -2.712301 4 H px 68 1.985542 2 H px + 69 1.985542 2 H py 32 -1.951531 1 C d 0 + + Vector 32 Occ=0.000000D+00 E= 1.220873D+00 Symmetry=e' + MO Center= -7.6D-02, 3.9D-02, 7.5D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 13.131155 4 H s 14 10.467065 1 C px + 60 -7.797582 2 H s 128 5.370669 4 H px + 90 -5.333573 3 H s 69 3.856463 2 H py + 11 3.705298 1 C px 99 -2.829222 3 H py + 129 -1.730205 4 H py 98 -1.714777 3 H px + + Vector 33 Occ=0.000000D+00 E= 1.220873D+00 Symmetry=e' + MO Center= 7.6D-02, -3.9D-02, 3.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 12.083212 3 H s 60 -10.660616 2 H s + 15 10.467065 1 C py 99 4.736152 3 H py + 68 4.325106 2 H px 12 3.705298 1 C py + 98 -2.360579 3 H px 129 -2.349295 4 H py + 69 2.145205 2 H py 14 1.623537 1 C px + + Vector 34 Occ=0.000000D+00 E= 1.322796D+00 Symmetry=e' + MO Center= -1.2D-01, -3.7D-01, -1.4D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 13.588786 3 H s 120 -10.251744 4 H s + 15 9.694328 1 C py 14 -5.910962 1 C px + 99 5.068971 3 H py 34 4.749030 1 C d 2 + 128 -3.728534 4 H px 60 -3.337042 2 H s + 12 1.633331 1 C py 98 -1.584126 3 H px + + Vector 35 Occ=0.000000D+00 E= 1.322796D+00 Symmetry=e' + MO Center= 1.2D-01, 3.7D-01, -5.8D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 13.764336 2 H s 120 -9.772132 4 H s + 14 -9.694328 1 C px 15 -5.910962 1 C py + 30 -4.749030 1 C d -2 90 -3.992205 3 H s + 68 -3.929531 2 H px 128 -3.830897 4 H px + 69 -3.671588 2 H py 99 -1.698019 3 H py + + Vector 36 Occ=0.000000D+00 E= 1.676379D+00 Symmetry=e" + MO Center= 1.5D-01, 4.8D-02, 4.4D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.756428 1 C d -1 31 -0.644768 1 C d -1 + 67 0.512866 2 H pz 28 -0.463462 1 C d 1 + 33 0.395048 1 C d 1 97 -0.363101 3 H pz + 127 -0.149766 4 H pz 79 0.144195 2 H d 1 + 70 -0.139921 2 H pz 77 -0.134731 2 H d -1 + + Vector 37 Occ=0.000000D+00 E= 1.676379D+00 Symmetry=e" + MO Center= -1.5D-01, -4.8D-02, -3.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.756428 1 C d 1 33 -0.644768 1 C d 1 + 127 0.505740 4 H pz 26 0.463462 1 C d -1 + 31 -0.395048 1 C d -1 97 -0.382571 3 H pz + 139 -0.189969 4 H d 1 107 -0.147216 3 H d -1 + 130 -0.137976 4 H pz 67 -0.123169 2 H pz + + Vector 38 Occ=0.000000D+00 E= 1.705756D+00 Symmetry=a1' + MO Center= 4.3D-14, 2.7D-14, 8.7D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.877151 1 C s 60 -4.971221 2 H s + 90 -4.971221 3 H s 120 -4.971221 4 H s + 5 -4.797008 1 C s 7 4.809679 1 C s + 32 -2.909197 1 C d 0 59 -2.631659 2 H s + 89 -2.631659 3 H s 119 -2.631659 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.779537D+00 Symmetry=a2' + MO Center= 1.5D-14, 2.8D-14, 5.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.005893 1 C f -3 48 -2.005893 1 C f 3 + 98 1.396721 3 H px 129 -1.396721 4 H py + 68 -1.022471 2 H px 69 1.022471 2 H py + 80 0.880650 2 H d 2 106 0.762665 3 H d -2 + 136 -0.762665 4 H d -2 110 -0.440325 3 H d 2 + + Vector 40 Occ=0.000000D+00 E= 1.872832D+00 Symmetry=e' + MO Center= -4.2D-02, 2.4D-02, -7.2D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 4.351781 3 H s 15 3.772215 1 C py + 60 -3.738137 2 H s 30 2.329237 1 C d -2 + 34 1.786299 1 C d 2 89 0.872841 3 H s + 12 0.780630 1 C py 44 -0.768731 1 C f -1 + 59 -0.749762 2 H s 96 0.697617 3 H py + + Vector 41 Occ=0.000000D+00 E= 1.872832D+00 Symmetry=e' + MO Center= 4.2D-02, -2.4D-02, 7.5D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 4.670717 4 H s 14 3.772215 1 C px + 60 -2.866790 2 H s 34 -2.329237 1 C d 2 + 90 -1.803927 3 H s 30 1.786299 1 C d -2 + 119 0.936811 4 H s 11 0.780630 1 C px + 46 0.768731 1 C f 1 125 0.715570 4 H px + + Vector 42 Occ=0.000000D+00 E= 1.888273D+00 Symmetry=e" + MO Center= -6.1D-02, 9.4D-02, 2.0D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.825130 1 C d -1 100 1.714532 3 H pz + 47 1.110191 1 C f 2 70 -1.091076 2 H pz + 43 0.897369 1 C f -2 130 -0.623456 4 H pz + 107 0.477128 3 H d -1 79 -0.381479 2 H d 1 + 139 0.245220 4 H d 1 26 0.220161 1 C d -1 + + Vector 43 Occ=0.000000D+00 E= 1.888273D+00 Symmetry=e" + MO Center= 6.1D-02, -9.4D-02, -9.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.825130 1 C d 1 130 -1.619818 4 H pz + 70 1.349838 2 H pz 43 -1.110191 1 C f -2 + 47 0.897369 1 C f 2 139 0.435392 4 H d 1 + 77 -0.405926 2 H d -1 100 0.269981 3 H pz + 109 -0.246521 3 H d 1 28 0.220161 1 C d 1 + + Vector 44 Occ=0.000000D+00 E= 1.895953D+00 Symmetry=a2" + MO Center= -6.0D-14, 2.4D-14, -4.2D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.938555 1 C pz 45 -1.689536 1 C f 0 + 70 -1.207808 2 H pz 100 -1.207808 3 H pz + 130 -1.207808 4 H pz 13 0.739310 1 C pz + 107 -0.398140 3 H d -1 139 0.398140 4 H d 1 + 77 0.291459 2 H d -1 79 -0.291459 2 H d 1 + + Vector 45 Occ=0.000000D+00 E= 1.946789D+00 Symmetry=a1' + MO Center= -9.6D-14, 4.0D-14, 6.6D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.299103 1 C s 60 -4.540806 2 H s + 90 -4.540806 3 H s 120 -4.540806 4 H s + 5 -3.337631 1 C s 99 -2.068884 3 H py + 128 -2.068884 4 H px 7 1.929338 1 C s + 68 1.514528 2 H px 69 1.514528 2 H py + + Vector 46 Occ=0.000000D+00 E= 2.065698D+00 Symmetry=a1" + MO Center= 1.5D-15, 2.9D-16, -6.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.650987 3 H d 1 137 0.650987 4 H d -1 + 77 -0.476555 2 H d -1 79 -0.476555 2 H d 1 + 107 -0.174431 3 H d -1 139 -0.174431 4 H d 1 + 104 -0.071423 3 H d 1 132 -0.071423 4 H d -1 + 50 -0.064254 1 C g -3 56 0.064254 1 C g 3 + + Vector 47 Occ=0.000000D+00 E= 2.109828D+00 Symmetry=e' + MO Center= -1.4D-02, -7.0D-03, -2.8D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 9.790148 4 H s 14 8.886682 1 C px + 90 -8.169934 3 H s 15 -6.484853 1 C py + 34 -3.967887 1 C d 2 128 2.510365 4 H px + 99 -2.064280 3 H py 121 -2.003123 4 H s + 119 1.888348 4 H s 91 1.671618 3 H s + + Vector 48 Occ=0.000000D+00 E= 2.109828D+00 Symmetry=e' + MO Center= 1.4D-02, 7.0D-03, -4.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.369258 2 H s 15 -8.886682 1 C py + 90 -6.587776 3 H s 14 -6.484853 1 C px + 30 -3.967887 1 C d -2 120 -3.781482 4 H s + 61 -2.121613 2 H s 69 -2.012099 2 H py + 59 2.000049 2 H s 68 -1.933080 2 H px + + Vector 49 Occ=0.000000D+00 E= 2.346705D+00 Symmetry=e" + MO Center= 1.7D-01, -1.6D-01, 5.9D-17, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.514724 3 H pz 70 -1.126128 2 H pz + 107 1.027455 3 H d -1 77 0.841856 2 H d -1 + 31 0.832991 1 C d -1 43 0.645833 1 C f -2 + 137 0.648214 4 H d -1 47 0.630208 1 C f 2 + 97 -0.467829 3 H pz 26 0.401280 1 C d -1 + + Vector 50 Occ=0.000000D+00 E= 2.346705D+00 Symmetry=e" + MO Center= -1.7D-01, 1.6D-01, -1.1D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.524696 4 H pz 70 -1.098882 2 H pz + 139 -1.030136 4 H d 1 33 -0.832991 1 C d 1 + 79 -0.836494 2 H d 1 109 -0.650895 3 H d 1 + 47 -0.645833 1 C f 2 43 0.630208 1 C f -2 + 127 -0.470909 4 H pz 100 -0.425814 3 H pz + + Vector 51 Occ=0.000000D+00 E= 2.406967D+00 Symmetry=a2" + MO Center= 1.7D-14, -1.5D-14, -1.6D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.035252 1 C pz 67 0.910542 2 H pz + 97 0.910542 3 H pz 127 0.910542 4 H pz + 70 -0.691693 2 H pz 100 -0.691693 3 H pz + 130 -0.691693 4 H pz 10 -0.553124 1 C pz + 45 0.484180 1 C f 0 19 0.404720 1 C pz + + Vector 52 Occ=0.000000D+00 E= 2.448596D+00 Symmetry=a1' + MO Center= -2.7D-13, 1.3D-13, 2.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 21.023604 1 C s 60 -8.364139 2 H s + 90 -8.364139 3 H s 120 -8.364139 4 H s + 7 8.298057 1 C s 99 -3.850611 3 H py + 128 -3.850611 4 H px 5 -3.064695 1 C s + 68 2.818843 2 H px 69 2.818843 2 H py + + Vector 53 Occ=0.000000D+00 E= 2.451604D+00 Symmetry=e' + MO Center= 2.8D-01, -1.1D-01, -2.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 -4.473242 3 H s 60 4.229768 2 H s + 30 -2.341171 1 C d -2 15 -2.079571 1 C py + 99 -1.586066 3 H py 69 -1.566338 2 H py + 129 -1.522907 4 H py 34 -1.507286 1 C d 2 + 12 -1.303665 1 C py 91 0.775011 3 H s + + Vector 54 Occ=0.000000D+00 E= 2.451604D+00 Symmetry=e' + MO Center= -2.8D-01, 1.1D-01, 1.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 5.024685 4 H s 60 -2.723197 2 H s + 34 -2.341171 1 C d 2 90 -2.301488 3 H s + 14 2.079571 1 C px 128 1.593967 4 H px + 68 1.550535 2 H px 98 1.530808 3 H px + 30 1.507286 1 C d -2 11 1.303665 1 C px + + Vector 55 Occ=0.000000D+00 E= 2.571131D+00 Symmetry=e' + MO Center= 3.5D-01, 2.8D-01, 1.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.841770 1 C d 2 68 -1.778847 2 H px + 69 1.781181 2 H py 98 -1.318920 3 H px + 80 1.183588 2 H d 2 29 1.132815 1 C d 2 + 129 1.098464 4 H py 14 0.835443 1 C px + 119 -0.810314 4 H s 121 0.799489 4 H s + + Vector 56 Occ=0.000000D+00 E= 2.571131D+00 Symmetry=e' + MO Center= -3.5D-01, -2.8D-01, -1.6D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 2.173013 4 H py 98 2.046719 3 H px + 30 1.841770 1 C d -2 25 1.132815 1 C d -2 + 59 -0.908273 2 H s 136 0.909759 4 H d -2 + 61 0.896140 2 H s 106 0.855271 3 H d -2 + 15 -0.835443 1 C py 126 -0.810813 4 H py + + Vector 57 Occ=0.000000D+00 E= 2.598449D+00 Symmetry=a2" + MO Center= 1.6D-14, -4.0D-16, 2.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.409797 1 C pz 70 -0.962841 2 H pz + 100 -0.962841 3 H pz 130 -0.962841 4 H pz + 10 0.915846 1 C pz 107 -0.876664 3 H d -1 + 139 0.876664 4 H d 1 45 -0.652964 1 C f 0 + 77 0.641763 2 H d -1 79 -0.641763 2 H d 1 + + Vector 58 Occ=0.000000D+00 E= 2.707741D+00 Symmetry=e' + MO Center= 3.2D-01, -3.4D-01, 4.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 18.315904 3 H s 15 13.378880 1 C py + 60 -13.211663 2 H s 12 8.009269 1 C py + 99 7.925399 3 H py 120 -5.104240 4 H s + 68 4.363254 2 H px 69 4.029031 2 H py + 89 2.883329 3 H s 34 2.810694 1 C d 2 + + Vector 59 Occ=0.000000D+00 E= 2.707741D+00 Symmetry=e' + MO Center= -3.2D-01, 3.4D-01, 3.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 18.202449 4 H s 60 -13.521627 2 H s + 14 13.378880 1 C px 11 8.009269 1 C px + 128 7.874260 4 H px 90 -4.680823 3 H s + 69 4.457870 2 H py 68 4.131309 2 H px + 119 2.865469 4 H s 30 2.810694 1 C d -2 + + Vector 60 Occ=0.000000D+00 E= 2.755426D+00 Symmetry=a2' + MO Center= -2.5D-14, -4.7D-14, -8.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.297034 2 H d 2 106 1.123264 3 H d -2 + 136 -1.123264 4 H d -2 42 0.986726 1 C f -3 + 48 -0.986726 1 C f 3 98 0.972128 3 H px + 129 -0.972128 4 H py 68 -0.711647 2 H px + 69 0.711647 2 H py 110 -0.648517 3 H d 2 + + Vector 61 Occ=0.000000D+00 E= 2.824333D+00 Symmetry=a1' + MO Center= 9.7D-14, 7.6D-15, -6.3D-19, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.391796 1 C s 7 3.285678 1 C s + 60 -2.859771 2 H s 90 -2.859771 3 H s + 120 -2.859771 4 H s 59 -2.360804 2 H s + 89 -2.360804 3 H s 119 -2.360804 4 H s + 99 -1.898228 3 H py 128 -1.898228 4 H px + + Vector 62 Occ=0.000000D+00 E= 2.844482D+00 Symmetry=e" + MO Center= 1.5D-02, 8.4D-02, -2.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.896266 3 H pz 47 0.882339 1 C f 2 + 79 0.834824 2 H d 1 107 -0.684482 3 H d -1 + 31 -0.629338 1 C d -1 139 -0.629750 4 H d 1 + 130 0.619394 4 H pz 137 0.616584 4 H d -1 + 97 0.581446 3 H pz 77 0.551169 2 H d -1 + + Vector 63 Occ=0.000000D+00 E= 2.844482D+00 Symmetry=e" + MO Center= -1.5D-02, -8.4D-02, -2.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 1.006662 3 H d 1 43 -0.882339 1 C f -2 + 70 -0.875067 2 H pz 137 -0.797057 4 H d -1 + 130 0.677311 4 H pz 77 0.667517 2 H d -1 + 33 -0.629338 1 C d 1 67 0.567693 2 H pz + 28 -0.516617 1 C d 1 127 -0.439400 4 H pz + + Vector 64 Occ=0.000000D+00 E= 3.058110D+00 Symmetry=a1' + MO Center= -7.6D-15, -3.3D-14, -2.6D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 6.252329 1 C s 6 -5.375814 1 C s + 59 2.422944 2 H s 89 2.422944 3 H s + 119 2.422944 4 H s 42 -1.412460 1 C f -3 + 48 -1.412460 1 C f 3 4 -1.118487 1 C s + 32 1.098907 1 C d 0 27 0.880111 1 C d 0 + + Vector 65 Occ=0.000000D+00 E= 3.275488D+00 Symmetry=e' + MO Center= 1.7D-02, 2.5D-01, 3.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.734598 1 C px 30 -2.296034 1 C d -2 + 12 2.150809 1 C py 60 -1.823147 2 H s + 98 -1.818724 3 H px 125 1.569608 4 H px + 69 1.548080 2 H py 66 1.519358 2 H py + 120 1.504062 4 H s 129 -1.455733 4 H py + + Vector 66 Occ=0.000000D+00 E= 3.275488D+00 Symmetry=e' + MO Center= -1.7D-02, -2.5D-01, -1.7D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.734598 1 C py 34 -2.296034 1 C d 2 + 11 -2.150809 1 C px 96 2.085681 3 H py + 90 1.920965 3 H s 99 1.649780 3 H py + 68 1.624827 2 H px 125 -1.398272 4 H px + 128 -1.378986 4 H px 120 -1.236819 4 H s + + Vector 67 Occ=0.000000D+00 E= 3.376145D+00 Symmetry=e" + MO Center= 2.7D-01, 1.0D-01, 6.2D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.916859 1 C d -1 43 1.831205 1 C f -2 + 67 -1.572085 2 H pz 77 1.328921 2 H d -1 + 70 -1.299766 2 H pz 107 1.269698 3 H d -1 + 28 -1.228144 1 C d 1 79 -1.218807 2 H d 1 + 97 1.084186 3 H pz 100 0.896381 3 H pz + + Vector 68 Occ=0.000000D+00 E= 3.376145D+00 Symmetry=e" + MO Center= -2.7D-01, -1.0D-01, -6.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.916859 1 C d 1 47 1.831205 1 C f 2 + 139 1.668970 4 H d 1 127 -1.533599 4 H pz + 130 -1.267946 4 H pz 107 1.252999 3 H d -1 + 26 1.228144 1 C d -1 97 1.189333 3 H pz + 100 0.983314 3 H pz 33 0.842289 1 C d 1 + + Vector 69 Occ=0.000000D+00 E= 3.468495D+00 Symmetry=a2" + MO Center= -1.4D-13, -4.0D-14, -2.4D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.932192 1 C pz 45 -1.428856 1 C f 0 + 107 -1.189108 3 H d -1 139 1.189108 4 H d 1 + 10 -1.118101 1 C pz 70 -0.944456 2 H pz + 100 -0.944456 3 H pz 130 -0.944456 4 H pz + 77 0.870488 2 H d -1 79 -0.870488 2 H d 1 + + Vector 70 Occ=0.000000D+00 E= 3.525833D+00 Symmetry=a1' + MO Center= 2.2D-13, 2.0D-13, -1.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 22.744758 1 C s 59 -5.454465 2 H s + 89 -5.454465 3 H s 119 -5.454465 4 H s + 60 -4.655098 2 H s 90 -4.655098 3 H s + 120 -4.655098 4 H s 5 -3.801970 1 C s + 27 -3.688025 1 C d 0 42 2.938680 1 C f -3 + + Vector 71 Occ=0.000000D+00 E= 3.729689D+00 Symmetry=e' + MO Center= -6.0D-02, -3.9D-02, 7.8D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.585486 1 C d 2 119 -2.450889 4 H s + 11 -2.414582 1 C px 89 2.166034 3 H s + 125 -2.083871 4 H px 12 1.948342 1 C py + 120 -1.882784 4 H s 96 1.791250 3 H py + 90 1.663957 3 H s 34 1.523785 1 C d 2 + + Vector 72 Occ=0.000000D+00 E= 3.729689D+00 Symmetry=e' + MO Center= 6.0D-02, 3.9D-02, -1.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.585486 1 C d -2 59 -2.665582 2 H s + 12 2.414582 1 C py 60 -2.047712 2 H s + 11 1.948342 1 C px 66 1.792832 2 H py + 65 1.666169 2 H px 89 1.579483 3 H s + 96 1.576185 3 H py 30 1.523785 1 C d -2 + + Vector 73 Occ=0.000000D+00 E= 3.878635D+00 Symmetry=e' + MO Center= 1.1D-02, -1.6D-02, 2.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.800213 1 C px 98 -1.562149 3 H px + 106 -1.209592 3 H d -2 120 -1.208231 4 H s + 119 1.186653 4 H s 68 -1.117222 2 H px + 8 -1.085513 1 C px 30 -1.050504 1 C d -2 + 60 0.986537 2 H s 59 -0.968919 2 H s + + Vector 74 Occ=0.000000D+00 E= 3.878635D+00 Symmetry=e' + MO Center= -1.1D-02, 1.6D-02, -3.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.800213 1 C py 129 -1.522597 4 H py + 90 -1.267150 3 H s 89 1.244520 3 H s + 69 -1.196326 2 H py 136 -1.194225 4 H d -2 + 9 -1.085513 1 C py 34 -1.050504 1 C d 2 + 80 -1.052021 2 H d 2 96 1.011955 3 H py + + Vector 75 Occ=0.000000D+00 E= 4.039938D+00 Symmetry=a2' + MO Center= 1.1D-14, 5.5D-14, 1.6D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.897419 1 C f -3 48 -3.897419 1 C f 3 + 95 2.602858 3 H px 126 -2.602858 4 H py + 65 -1.905425 2 H px 66 1.905425 2 H py + 80 1.616730 2 H d 2 106 1.400130 3 H d -2 + 136 -1.400130 4 H d -2 98 1.148267 3 H px + + Vector 76 Occ=0.000000D+00 E= 4.891917D+00 Symmetry=a1' + MO Center= -5.5D-15, -1.7D-14, 2.5D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.148479 1 C s 7 3.142897 1 C s + 60 -3.032640 2 H s 90 -3.032640 3 H s + 120 -3.032640 4 H s 5 -2.401192 1 C s + 59 -2.306542 2 H s 89 -2.306542 3 H s + 119 -2.306542 4 H s 32 -1.591759 1 C d 0 + + Vector 77 Occ=0.000000D+00 E= 4.993933D+00 Symmetry=e' + MO Center= 4.9D-03, -1.6D-02, 2.4D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.036206 1 C py 89 1.719633 3 H s + 96 1.167948 3 H py 29 0.974245 1 C d 2 + 59 -0.882037 2 H s 119 -0.837596 4 H s + 55 -0.754217 1 C g 2 34 0.726799 1 C d 2 + 66 0.679056 2 H py 25 0.582031 1 C d -2 + + Vector 78 Occ=0.000000D+00 E= 4.993933D+00 Symmetry=e' + MO Center= -4.9D-03, 1.6D-02, -1.5D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.036206 1 C px 119 1.502075 4 H s + 59 -1.476416 2 H s 125 1.068908 4 H px + 25 0.974245 1 C d -2 65 0.877135 2 H px + 51 -0.754217 1 C g -2 30 0.726799 1 C d -2 + 66 0.589078 2 H py 29 -0.582031 1 C d 2 + + Vector 79 Occ=0.000000D+00 E= 5.046154D+00 Symmetry=a1" + MO Center= -5.1D-15, -4.0D-16, -1.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.573840 1 C g -3 56 -0.573840 1 C g 3 + 109 -0.252603 3 H d 1 137 -0.252603 4 H d -1 + 86 -0.202180 2 H f 2 77 0.184918 2 H d -1 + 79 0.184918 2 H d 1 112 -0.175093 3 H f -2 + 142 0.175093 4 H f -2 116 0.101090 3 H f 2 + + Vector 80 Occ=0.000000D+00 E= 5.060588D+00 Symmetry=e" + MO Center= 9.4D-02, -2.4D-02, 8.5D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.858522 1 C g -1 31 -0.734441 1 C d -1 + 67 0.692281 2 H pz 97 -0.686457 3 H pz + 21 -0.531110 1 C d -1 43 -0.530802 1 C f -2 + 107 -0.476437 3 H d -1 70 0.418963 2 H pz + 100 -0.415438 3 H pz 79 0.357157 2 H d 1 + + Vector 81 Occ=0.000000D+00 E= 5.060588D+00 Symmetry=e" + MO Center= -9.4D-02, 2.4D-02, 3.9D-18, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.858522 1 C g 1 127 0.796015 4 H pz + 33 -0.734441 1 C d 1 139 -0.554347 4 H d 1 + 23 -0.531110 1 C d 1 47 -0.530802 1 C f 2 + 130 0.481742 4 H pz 97 -0.403051 3 H pz + 67 -0.392964 2 H pz 43 0.301302 1 C f -2 + + Vector 82 Occ=0.000000D+00 E= 5.356596D+00 Symmetry=e" + MO Center= -1.3D-02, 4.1D-02, 2.1D-18, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.304437 1 C f 2 26 1.090494 1 C d -1 + 100 0.945980 3 H pz 43 0.784493 1 C f -2 + 97 0.785776 3 H pz 31 0.741448 1 C d -1 + 107 0.685501 3 H d -1 40 -0.623552 1 C f 2 + 52 -0.608188 1 C g -1 70 -0.487617 2 H pz + + Vector 83 Occ=0.000000D+00 E= 5.356596D+00 Symmetry=e" + MO Center= 1.3D-02, -4.1D-02, -4.8D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.304437 1 C f -2 28 -1.090494 1 C d 1 + 130 0.827687 4 H pz 70 -0.810798 2 H pz + 47 -0.784493 1 C f 2 33 -0.741448 1 C d 1 + 127 0.687517 4 H pz 67 -0.673487 2 H pz + 36 -0.623552 1 C f -2 139 -0.621820 4 H d 1 + + Vector 84 Occ=0.000000D+00 E= 5.364770D+00 Symmetry=a2" + MO Center= 6.4D-15, -9.4D-15, -7.2D-18, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.663864 1 C pz 45 -1.389464 1 C f 0 + 16 0.752780 1 C pz 38 0.739197 1 C f 0 + 70 -0.611243 2 H pz 100 -0.611243 3 H pz + 130 -0.611243 4 H pz 67 -0.584819 2 H pz + 97 -0.584819 3 H pz 127 -0.584819 4 H pz + + Vector 85 Occ=0.000000D+00 E= 5.438622D+00 Symmetry=a2' + MO Center= 4.9D-15, 4.7D-15, -2.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.432077 1 C f -3 41 -0.432077 1 C f 3 + 95 0.340857 3 H px 126 -0.340857 4 H py + 80 0.325077 2 H d 2 106 0.281525 3 H d -2 + 136 -0.281525 4 H d -2 65 -0.249525 2 H px + 66 0.249525 2 H py 81 0.212339 2 H f -3 + + Vector 86 Occ=0.000000D+00 E= 5.570782D+00 Symmetry=e' + MO Center= -5.1D-03, -2.0D-02, -1.1D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 9.224390 3 H s 15 7.581784 1 C py + 120 -6.715834 4 H s 12 5.141207 1 C py + 89 4.367716 3 H s 14 -4.333851 1 C px + 99 3.175110 3 H py 119 -3.179924 4 H s + 34 3.121804 1 C d 2 11 -2.938784 1 C px + + Vector 87 Occ=0.000000D+00 E= 5.570782D+00 Symmetry=e' + MO Center= 5.1D-03, 2.0D-02, -1.9D-16, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.203093 2 H s 14 -7.581784 1 C px + 120 -6.774019 4 H s 11 -5.141207 1 C px + 59 4.357632 2 H s 15 -4.333851 1 C py + 119 -3.207474 4 H s 30 -3.121804 1 C d -2 + 12 -2.938784 1 C py 90 -2.429074 3 H s + + Vector 88 Occ=0.000000D+00 E= 5.685646D+00 Symmetry=a1' + MO Center= 6.7D-15, 5.1D-14, 5.8D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.786200 1 C s 5 -2.702727 1 C s + 7 2.421332 1 C s 59 -2.238747 2 H s + 89 -2.238747 3 H s 119 -2.238747 4 H s + 60 -1.902661 2 H s 90 -1.902661 3 H s + 120 -1.902661 4 H s 99 -1.212357 3 H py + + Vector 89 Occ=0.000000D+00 E= 5.712409D+00 Symmetry=a2" + MO Center= -2.5D-14, 3.9D-15, -5.8D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.991230 1 C pz 45 -1.100435 1 C f 0 + 16 0.828693 1 C pz 67 -0.830832 2 H pz + 97 -0.830832 3 H pz 127 -0.830832 4 H pz + 107 -0.742479 3 H d -1 139 0.742479 4 H d 1 + 50 0.587003 1 C g -3 56 0.587003 1 C g 3 + + Vector 90 Occ=0.000000D+00 E= 5.871530D+00 Symmetry=e" + MO Center= -3.6D-01, 2.4D-01, -1.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.712970 1 C d 1 144 -0.517896 4 H f 0 + 146 -0.459370 4 H f 2 82 0.351108 2 H f -2 + 23 -0.331703 1 C d 1 84 0.331549 2 H f 0 + 47 0.323121 1 C f 2 130 -0.311262 4 H pz + 142 0.301246 4 H f -2 43 -0.263482 1 C f -2 + + Vector 91 Occ=0.000000D+00 E= 5.871530D+00 Symmetry=e" + MO Center= 3.6D-01, -2.4D-01, -5.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.712970 1 C d -1 114 0.490427 3 H f 0 + 82 -0.430582 2 H f -2 116 -0.415100 3 H f 2 + 84 -0.406595 2 H f 0 21 -0.331703 1 C d -1 + 43 0.323121 1 C f -2 112 -0.319744 3 H f -2 + 100 0.294753 3 H pz 47 0.263482 1 C f 2 + + Vector 92 Occ=0.000000D+00 E= 5.884311D+00 Symmetry=a2' + MO Center= 4.6D-14, 1.1D-13, 4.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.023224 1 C f -3 48 -1.023224 1 C f 3 + 95 0.544469 3 H px 126 -0.544469 4 H py + 115 -0.525712 3 H f 1 143 -0.525712 4 H f -1 + 80 0.470575 2 H d 2 106 0.407530 3 H d -2 + 136 -0.407530 4 H d -2 65 -0.398579 2 H px + + Vector 93 Occ=0.000000D+00 E= 5.941059D+00 Symmetry=e' + MO Center= 1.6D-01, 1.4D-01, 1.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 -1.757270 4 H s 90 1.693575 3 H s + 128 -0.926005 4 H px 99 0.891894 3 H py + 14 -0.824267 1 C px 15 0.773196 1 C py + 34 0.526956 1 C d 2 29 -0.509451 1 C d 2 + 83 -0.425769 2 H f -1 85 -0.414804 2 H f 1 + + Vector 94 Occ=0.000000D+00 E= 5.941059D+00 Symmetry=e' + MO Center= -1.6D-01, -1.4D-01, -1.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.992347 2 H s 90 -1.051335 3 H s + 120 -0.941012 4 H s 15 -0.824267 1 C py + 14 -0.773196 1 C px 68 -0.770864 2 H px + 69 -0.772182 2 H py 99 -0.562553 3 H py + 143 0.536028 4 H f -1 30 -0.526956 1 C d -2 + + Vector 95 Occ=0.000000D+00 E= 6.220132D+00 Symmetry=a1' + MO Center= -4.4D-13, -4.9D-13, 6.5D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 1.660704 2 H s 89 1.660704 3 H s + 119 1.660704 4 H s 27 1.423682 1 C d 0 + 42 -1.418811 1 C f -3 48 -1.418811 1 C f 3 + 60 -1.385407 2 H s 90 -1.385407 3 H s + 120 -1.385407 4 H s 4 1.348991 1 C s + + Vector 96 Occ=0.000000D+00 E= 6.231294D+00 Symmetry=e' + MO Center= 1.7D-02, -1.5D-01, 2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.787665 1 C d 2 90 1.548594 3 H s + 15 1.272783 1 C py 34 1.173566 1 C d 2 + 89 1.095828 3 H s 80 0.894288 2 H d 2 + 120 -0.871733 4 H s 25 0.865909 1 C d -2 + 12 -0.848281 1 C py 129 0.771748 4 H py + + Vector 97 Occ=0.000000D+00 E= 6.231294D+00 Symmetry=e' + MO Center= -1.7D-02, 1.5D-01, -4.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.787665 1 C d -2 60 -1.397376 2 H s + 120 1.284867 4 H s 14 1.272783 1 C px + 30 1.173566 1 C d -2 59 -0.988822 2 H s + 119 0.909207 4 H s 29 -0.865909 1 C d 2 + 106 0.857830 3 H d -2 11 -0.848281 1 C px + + Vector 98 Occ=0.000000D+00 E= 6.302228D+00 Symmetry=a2" + MO Center= 5.3D-15, -8.5D-15, -8.6D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.333671 1 C pz 67 -0.756813 2 H pz + 97 -0.756813 3 H pz 127 -0.756813 4 H pz + 50 0.683445 1 C g -3 56 0.683445 1 C g 3 + 45 -0.612880 1 C f 0 107 -0.494425 3 H d -1 + 139 0.494425 4 H d 1 16 0.393738 1 C pz + + Vector 99 Occ=0.000000D+00 E= 6.496595D+00 Symmetry=e" + MO Center= 4.7D-02, -4.2D-02, 7.3D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.431511 1 C d -1 21 -1.281264 1 C d -1 + 107 1.149161 3 H d -1 97 0.995796 3 H pz + 100 0.813432 3 H pz 67 -0.756080 2 H pz + 52 -0.701669 1 C g -1 43 0.646857 1 C f -2 + 77 0.637566 2 H d -1 79 -0.640119 2 H d 1 + + Vector 100 Occ=0.000000D+00 E= 6.496595D+00 Symmetry=e" + MO Center= -4.7D-02, 4.2D-02, 6.4D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.431511 1 C d 1 23 -1.281264 1 C d 1 + 139 1.167264 4 H d 1 127 -1.011446 4 H pz + 130 -0.826216 4 H pz 67 0.713323 2 H pz + 54 -0.701669 1 C g 1 47 0.646857 1 C f 2 + 43 -0.610276 1 C f -2 77 -0.604068 2 H d -1 + + Vector 101 Occ=0.000000D+00 E= 6.524324D+00 Symmetry=e' + MO Center= -6.5D-02, 1.2D-02, -7.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.559070 1 C d -2 15 -1.391607 1 C py + 12 1.302528 1 C py 60 1.229864 2 H s + 90 -1.177242 3 H s 96 1.067995 3 H py + 59 -0.930421 2 H s 89 0.890611 3 H s + 65 0.876209 2 H px 29 0.823102 1 C d 2 + + Vector 102 Occ=0.000000D+00 E= 6.524324D+00 Symmetry=e' + MO Center= 6.5D-02, -1.2D-02, 1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.559070 1 C d 2 14 1.391607 1 C px + 120 1.389743 4 H s 11 -1.302528 1 C px + 125 -1.284313 4 H px 119 -1.051374 4 H s + 25 -0.823102 1 C d -2 90 -0.740444 3 H s + 96 0.713458 3 H py 128 0.686985 4 H px + + Vector 103 Occ=0.000000D+00 E= 6.619129D+00 Symmetry=a1' + MO Center= 1.4D-14, -6.7D-15, 3.7D-19, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 24.849340 1 C s 60 -6.057642 2 H s + 90 -6.057642 3 H s 120 -6.057642 4 H s + 5 -5.399022 1 C s 59 -4.860200 2 H s + 89 -4.860200 3 H s 119 -4.860200 4 H s + 7 4.107348 1 C s 27 -3.773413 1 C d 0 + + Vector 104 Occ=0.000000D+00 E= 6.874543D+00 Symmetry=e' + MO Center= -8.2D-03, 5.2D-02, 1.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.064337 1 C px 60 -2.558263 2 H s + 120 2.406780 4 H s 14 2.038994 1 C px + 59 -1.762788 2 H s 119 1.658408 4 H s + 128 1.219478 4 H px 12 0.997139 1 C py + 95 -0.991853 3 H px 68 0.983055 2 H px + + Vector 105 Occ=0.000000D+00 E= 6.874543D+00 Symmetry=e' + MO Center= 8.2D-03, -5.2D-02, -8.9D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.064337 1 C py 90 2.866569 3 H s + 15 2.038994 1 C py 89 1.975228 3 H s + 120 -1.564472 4 H s 99 1.423044 3 H py + 60 -1.302097 2 H s 119 -1.078010 4 H s + 11 -0.997139 1 C px 59 -0.897219 2 H s + + Vector 106 Occ=0.000000D+00 E= 7.025120D+00 Symmetry=e" + MO Center= -5.8D-02, 1.8D-01, -3.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.139268 1 C d -1 86 -0.657772 2 H f 2 + 52 -0.557682 1 C g -1 142 -0.554573 4 H f -2 + 107 0.514556 3 H d -1 114 -0.462506 3 H f 0 + 146 -0.400135 4 H f 2 94 0.376009 3 H pz + 100 0.361878 3 H pz 79 -0.328325 2 H d 1 + + Vector 107 Occ=0.000000D+00 E= 7.025120D+00 Symmetry=e" + MO Center= 5.8D-02, -1.8D-01, -6.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.139268 1 C d 1 112 0.666927 3 H f -2 + 54 -0.557682 1 C g 1 139 0.428076 4 H d 1 + 86 -0.405826 2 H f 2 144 0.407298 4 H f 0 + 77 -0.401829 2 H d -1 84 -0.393786 2 H f 0 + 116 -0.389971 3 H f 2 142 0.381826 4 H f -2 + + Vector 108 Occ=0.000000D+00 E= 7.236816D+00 Symmetry=a2" + MO Center= 1.2D-14, 4.4D-14, -4.5D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.319913 1 C pz 64 -0.718327 2 H pz + 94 -0.718327 3 H pz 124 -0.718327 4 H pz + 70 -0.634835 2 H pz 100 -0.634835 3 H pz + 130 -0.634835 4 H pz 38 -0.582079 1 C f 0 + 107 -0.538726 3 H d -1 139 0.538726 4 H d 1 + + Vector 109 Occ=0.000000D+00 E= 7.305878D+00 Symmetry=e" + MO Center= -2.0D-01, 1.9D-01, -3.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.130043 4 H pz 124 -0.974026 4 H pz + 67 -0.817624 2 H pz 64 0.704740 2 H pz + 28 -0.616891 1 C d 1 23 0.515326 1 C d 1 + 40 0.410487 1 C f 2 36 -0.403004 1 C f -2 + 112 -0.359445 3 H f -2 130 -0.337492 4 H pz + + Vector 110 Occ=0.000000D+00 E= 7.305878D+00 Symmetry=e" + MO Center= 2.0D-01, -1.9D-01, 2.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.124486 3 H pz 94 -0.969236 3 H pz + 67 -0.832806 2 H pz 64 0.717826 2 H pz + 26 0.616891 1 C d -1 21 -0.515326 1 C d -1 + 36 -0.410487 1 C f -2 40 -0.403004 1 C f 2 + 142 -0.358460 4 H f -2 100 -0.335833 3 H pz + + Vector 111 Occ=0.000000D+00 E= 7.317175D+00 Symmetry=e' + MO Center= 1.1D-01, -1.2D-01, -4.8D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 6.755045 1 C px 120 5.930692 4 H s + 14 4.789302 1 C px 60 -4.554311 2 H s + 119 2.931592 4 H s 128 2.725154 4 H px + 69 2.291708 2 H py 59 -2.251235 2 H s + 125 1.449520 4 H px 90 -1.376381 3 H s + + Vector 112 Occ=0.000000D+00 E= 7.317175D+00 Symmetry=e' + MO Center= -1.1D-01, 1.2D-01, -1.3D-18, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.755045 1 C py 90 6.053520 3 H s + 15 4.789302 1 C py 60 -4.218741 2 H s + 89 2.992306 3 H s 99 2.811626 3 H py + 68 2.229700 2 H px 59 -2.085359 2 H s + 120 -1.834779 4 H s 96 1.491004 3 H py + + Vector 113 Occ=0.000000D+00 E= 7.384604D+00 Symmetry=e' + MO Center= 2.0D-01, -2.7D-01, -8.6D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 9.502666 3 H s 12 7.262596 1 C py + 15 6.583447 1 C py 60 -6.306204 2 H s + 89 5.282572 3 H s 99 4.530002 3 H py + 59 -3.505645 2 H s 120 -3.196463 4 H s + 29 2.583139 1 C d 2 69 2.466124 2 H py + + Vector 114 Occ=0.000000D+00 E= 7.384604D+00 Symmetry=e' + MO Center= -2.0D-01, 2.7D-01, 4.7D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 9.127255 4 H s 60 -7.331845 2 H s + 11 7.262596 1 C px 14 6.583447 1 C px + 119 5.073879 4 H s 128 4.371432 4 H px + 59 -4.075803 2 H s 68 2.783263 2 H px + 25 2.583139 1 C d -2 69 2.305899 2 H py + + Vector 115 Occ=0.000000D+00 E= 7.398059D+00 Symmetry=a1" + MO Center= -7.5D-15, -1.0D-14, 2.7D-19, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.536606 1 C g -3 56 -0.536606 1 C g 3 + 86 0.536667 2 H f 2 104 0.503422 3 H d 1 + 109 -0.505150 3 H d 1 132 0.503422 4 H d -1 + 137 -0.505150 4 H d -1 112 0.464767 3 H f -2 + 142 -0.464767 4 H f -2 72 -0.368530 2 H d -1 + + Vector 116 Occ=0.000000D+00 E= 7.447291D+00 Symmetry=a1' + MO Center= 3.2D-13, -1.4D-13, 1.5D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.376012 1 C s 6 -2.963238 1 C s + 4 -1.076207 1 C s 42 -1.014996 1 C f -3 + 48 -1.014996 1 C f 3 7 0.930862 1 C s + 59 0.892282 2 H s 89 0.892282 3 H s + 119 0.892282 4 H s 22 -0.627965 1 C d 0 + + Vector 117 Occ=0.000000D+00 E= 7.709840D+00 Symmetry=a1' + MO Center= -1.5D-15, -1.7D-13, 3.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 9.127223 1 C s 7 3.277086 1 C s + 60 -3.239791 2 H s 90 -3.239791 3 H s + 120 -3.239791 4 H s 59 -1.771571 2 H s + 89 -1.771571 3 H s 119 -1.771571 4 H s + 99 -1.743377 3 H py 128 -1.743377 4 H px + + Vector 118 Occ=0.000000D+00 E= 7.943788D+00 Symmetry=e' + MO Center= -2.9D-01, -7.3D-03, 2.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 6.830143 1 C px 119 4.944259 4 H s + 120 4.028965 4 H s 29 -3.674701 1 C d 2 + 89 -3.090465 3 H s 125 2.962944 4 H px + 12 -2.929828 1 C py 90 -2.518350 3 H s + 14 2.401500 1 C px 128 2.274252 4 H px + + Vector 119 Occ=0.000000D+00 E= 7.943788D+00 Symmetry=e' + MO Center= 2.9D-01, 7.3D-03, -5.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 6.830143 1 C py 59 -4.638850 2 H s + 89 3.924858 3 H s 60 -3.780095 2 H s + 25 3.674701 1 C d -2 90 3.198278 3 H s + 11 2.929828 1 C px 96 2.451824 3 H py + 15 2.401500 1 C py 66 2.186595 2 H py + + Vector 120 Occ=0.000000D+00 E= 8.020462D+00 Symmetry=e" + MO Center= 3.9D-01, -3.4D-01, 4.9D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.924988 3 H d 1 109 -0.823163 3 H d 1 + 74 0.534588 2 H d 1 47 -0.508995 1 C f 2 + 72 0.496957 2 H d -1 43 0.475293 1 C f -2 + 79 -0.476989 2 H d 1 77 -0.440761 2 H d -1 + 127 0.400153 4 H pz 112 0.286267 3 H f -2 + + Vector 121 Occ=0.000000D+00 E= 8.020462D+00 Symmetry=e" + MO Center= -3.9D-01, 3.4D-01, 2.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.941396 4 H d -1 137 -0.837712 4 H d -1 + 43 -0.508995 1 C f -2 72 0.501772 2 H d -1 + 47 -0.475293 1 C f 2 74 0.461472 2 H d 1 + 77 -0.447891 2 H d -1 79 -0.409094 2 H d 1 + 97 -0.392877 3 H pz 67 0.300208 2 H pz + + Vector 122 Occ=0.000000D+00 E= 8.034881D+00 Symmetry=e' + MO Center= 5.7D-02, -2.6D-01, 8.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 6.816041 3 H s 12 5.738015 1 C py + 89 4.649203 3 H s 15 4.172736 1 C py + 120 -3.531739 4 H s 60 -3.284302 2 H s + 29 3.081966 1 C d 2 99 2.654740 3 H py + 96 2.615200 3 H py 34 2.425348 1 C d 2 + + Vector 123 Occ=0.000000D+00 E= 8.034881D+00 Symmetry=e' + MO Center= -5.7D-02, 2.6D-01, 1.3D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -5.974294 2 H s 120 5.831436 4 H s + 11 5.738015 1 C px 14 4.172736 1 C px + 59 -4.075049 2 H s 119 3.977606 4 H s + 25 3.081966 1 C d -2 30 2.425348 1 C d -2 + 128 2.396134 4 H px 125 2.257603 4 H px + + Vector 124 Occ=0.000000D+00 E= 8.049967D+00 Symmetry=a1' + MO Center= 2.7D-12, 4.1D-12, 6.2D-20, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.655481 1 C s 59 -0.923679 2 H s + 89 -0.923679 3 H s 119 -0.923679 4 H s + 42 0.897076 1 C f -3 48 0.897076 1 C f 3 + 76 -0.638481 2 H d -2 5 0.613550 1 C s + 110 0.552941 3 H d 2 140 -0.552941 4 H d 2 + + Vector 125 Occ=0.000000D+00 E= 8.056414D+00 Symmetry=a2' + MO Center= -3.8D-13, -5.8D-13, 1.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.702570 1 C f -3 48 -0.702570 1 C f 3 + 95 0.676102 3 H px 126 -0.676102 4 H py + 35 -0.627195 1 C f -3 41 0.627195 1 C f 3 + 80 -0.521260 2 H d 2 65 -0.494941 2 H px + 66 0.494941 2 H py 75 0.466330 2 H d 2 + + Vector 126 Occ=0.000000D+00 E= 8.120871D+00 Symmetry=a1' + MO Center= 2.3D-12, 8.2D-13, 1.6D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 12.704062 1 C s 59 -3.357329 2 H s + 89 -3.357329 3 H s 119 -3.357329 4 H s + 60 -2.748319 2 H s 90 -2.748319 3 H s + 120 -2.748319 4 H s 4 -2.632457 1 C s + 27 -2.619014 1 C d 0 96 -1.670561 3 H py + + Vector 127 Occ=0.000000D+00 E= 8.202859D+00 Symmetry=e" + MO Center= 5.5D-01, 1.1D-01, -2.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.335297 1 C d -1 107 1.131496 3 H d -1 + 67 -1.091595 2 H pz 77 1.083256 2 H d -1 + 79 -1.075178 2 H d 1 70 -0.874615 2 H pz + 97 0.835265 3 H pz 28 -0.709253 1 C d 1 + 43 0.685966 1 C f -2 100 0.669236 3 H pz + + Vector 128 Occ=0.000000D+00 E= 8.202859D+00 Symmetry=e" + MO Center= -5.5D-01, -1.1D-01, -6.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 1.501300 4 H d 1 28 1.335297 1 C d 1 + 127 -1.112473 4 H pz 107 1.047326 3 H d -1 + 130 -0.891343 4 H pz 134 -0.812291 4 H d 1 + 97 0.778225 3 H pz 26 0.709253 1 C d -1 + 47 0.685966 1 C f 2 100 0.623535 3 H pz + + Vector 129 Occ=0.000000D+00 E= 8.480541D+00 Symmetry=a2" + MO Center= -2.2D-14, 6.0D-14, -6.4D-18, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.872133 1 C pz 107 -1.220546 3 H d -1 + 139 1.220546 4 H d 1 67 -1.100509 2 H pz + 97 -1.100509 3 H pz 127 -1.100509 4 H pz + 45 -0.892670 1 C f 0 77 0.893502 2 H d -1 + 79 -0.893502 2 H d 1 70 -0.637130 2 H pz + + Vector 130 Occ=0.000000D+00 E= 8.544512D+00 Symmetry=a1" + MO Center= 9.3D-15, 4.4D-15, -7.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.916969 1 C g -3 56 -0.916969 1 C g 3 + 86 0.627579 2 H f 2 112 0.543500 3 H f -2 + 142 -0.543500 4 H f -2 104 -0.480703 3 H d 1 + 132 -0.480703 4 H d -1 72 0.351899 2 H d -1 + 74 0.351899 2 H d 1 116 -0.313790 3 H f 2 + + Vector 131 Occ=0.000000D+00 E= 8.666385D+00 Symmetry=a2' + MO Center= 1.6D-13, 2.8D-15, 2.2D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.585077 1 C f -3 48 -2.585077 1 C f 3 + 95 2.320972 3 H px 126 -2.320972 4 H py + 65 -1.699069 2 H px 66 1.699069 2 H py + 80 1.413176 2 H d 2 106 1.223847 3 H d -2 + 136 -1.223847 4 H d -2 92 -0.993881 3 H px + + Vector 132 Occ=0.000000D+00 E= 8.899559D+00 Symmetry=e' + MO Center= 4.9D-02, 7.0D-03, -5.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.203190 4 H s 90 -1.492506 3 H s + 29 -1.197858 1 C d 2 125 1.152570 4 H px + 80 -1.142666 2 H d 2 34 -1.108925 1 C d 2 + 106 1.058438 3 H d -2 65 0.867433 2 H px + 128 0.862748 4 H px 95 0.847044 3 H px + + Vector 133 Occ=0.000000D+00 E= 8.899559D+00 Symmetry=e' + MO Center= -4.9D-02, -7.0D-03, 6.5D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.133711 2 H s 90 -1.682326 3 H s + 25 -1.197858 1 C d -2 30 -1.108925 1 C d -2 + 96 -1.064321 3 H py 66 -1.043931 2 H py + 110 0.942790 3 H d 2 136 -0.937662 4 H d -2 + 69 -0.851382 2 H py 99 -0.853515 3 H py + + Vector 134 Occ=0.000000D+00 E= 9.192234D+00 Symmetry=e' + MO Center= 5.8D-02, 3.8D-02, -1.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.074366 1 C d 2 11 2.367658 1 C px + 12 -1.932509 1 C py 80 1.863323 2 H d 2 + 66 1.593871 2 H py 34 1.513276 1 C d 2 + 65 -1.441892 2 H px 125 1.169367 4 H px + 96 -1.162942 3 H py 95 -0.994314 3 H px + + Vector 135 Occ=0.000000D+00 E= 9.192234D+00 Symmetry=e' + MO Center= -5.8D-02, -3.8D-02, 3.4D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.074366 1 C d -2 12 -2.367658 1 C py + 126 2.013926 4 H py 11 -1.932509 1 C px + 95 1.852281 3 H px 136 1.547441 4 H d -2 + 30 1.513276 1 C d -2 106 1.413178 3 H d -2 + 129 1.179477 4 H py 98 1.066184 3 H px + + Vector 136 Occ=0.000000D+00 E= 9.398755D+00 Symmetry=a1' + MO Center= 7.4D-14, 1.6D-13, 2.2D-19, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.875547 1 C s 96 -1.053319 3 H py + 125 -1.053319 4 H px 93 0.929592 3 H py + 122 0.929592 4 H px 60 -0.919840 2 H s + 90 -0.919840 3 H s 120 -0.919840 4 H s + 76 -0.783835 2 H d -2 22 -0.769849 1 C d 0 + + Vector 137 Occ=0.000000D+00 E= 9.545891D+00 Symmetry=e" + MO Center= 1.2D-01, 3.4D-01, 1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.565239 1 C d 1 67 2.466775 2 H pz + 127 -1.710730 4 H pz 26 -1.628231 1 C d -1 + 43 -1.147054 1 C f -2 79 1.074066 2 H d 1 + 36 -1.056081 1 C f -2 77 -1.042979 2 H d -1 + 139 1.021998 4 H d 1 64 -0.855344 2 H pz + + Vector 138 Occ=0.000000D+00 E= 9.545891D+00 Symmetry=e" + MO Center= -1.2D-01, -3.4D-01, -9.6D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.565239 1 C d -1 97 2.411884 3 H pz + 127 -1.860696 4 H pz 28 1.628231 1 C d 1 + 107 1.405988 3 H d -1 47 1.147054 1 C f 2 + 139 1.073040 4 H d 1 40 1.056081 1 C f 2 + 94 -0.836311 3 H pz 52 -0.799352 1 C g -1 + + Vector 139 Occ=0.000000D+00 E= 9.586983D+00 Symmetry=a2" + MO Center= -5.0D-13, -5.5D-14, 1.1D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.627640 1 C pz 67 -1.637753 2 H pz + 97 -1.637753 3 H pz 127 -1.637753 4 H pz + 38 -1.170244 1 C f 0 45 -1.117150 1 C f 0 + 50 0.902487 1 C g -3 56 0.902487 1 C g 3 + 107 -0.888655 3 H d -1 139 0.888655 4 H d 1 + + Vector 140 Occ=0.000000D+00 E= 1.009754D+01 Symmetry=a2' + MO Center= 1.3D-14, -5.6D-14, -5.1D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.972916 3 H px 126 -1.972916 4 H py + 42 1.766233 1 C f -3 48 -1.766233 1 C f 3 + 65 -1.444274 2 H px 66 1.444274 2 H py + 35 1.062637 1 C f -3 41 -1.062637 1 C f 3 + 80 1.062112 2 H d 2 106 0.919816 3 H d -2 + + Vector 141 Occ=0.000000D+00 E= 1.068714D+01 Symmetry=e' + MO Center= 5.6D-03, -3.8D-02, -9.1D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 8.900529 1 C px 59 -4.815542 2 H s + 119 4.500400 4 H s 60 -3.757006 2 H s + 120 3.511138 4 H s 14 3.291105 1 C px + 12 2.952748 1 C py 66 2.214978 2 H py + 57 -2.111999 1 C g 4 95 -2.115638 3 H px + + Vector 142 Occ=0.000000D+00 E= 1.068714D+01 Symmetry=e' + MO Center= -5.6D-03, 3.8D-02, 1.9D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.900529 1 C py 89 5.378562 3 H s + 90 4.196265 3 H s 15 3.291105 1 C py + 11 -2.952748 1 C px 119 -2.962201 4 H s + 59 -2.416360 2 H s 96 2.368926 3 H py + 120 -2.311061 4 H s 65 2.130950 2 H px + + Vector 143 Occ=0.000000D+00 E= 1.096051D+01 Symmetry=e' + MO Center= -1.3D-01, -2.0D-01, -6.6D-20, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 11.600665 1 C py 89 11.216691 3 H s + 119 -9.900387 4 H s 11 -9.339824 1 C px + 29 8.448622 1 C d 2 90 7.604015 3 H s + 120 -6.711666 4 H s 96 6.450039 3 H py + 125 -5.638935 4 H px 15 4.497036 1 C py + + Vector 144 Occ=0.000000D+00 E= 1.096051D+01 Symmetry=e' + MO Center= 1.3D-01, 2.0D-01, -4.1D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -12.191951 2 H s 11 11.600665 1 C px + 12 9.339824 1 C py 25 8.448622 1 C d -2 + 60 -8.265162 2 H s 119 7.235929 4 H s + 65 5.275049 2 H px 66 5.138875 2 H py + 89 4.956022 3 H s 120 4.905378 4 H s + + Vector 145 Occ=0.000000D+00 E= 1.278314D+01 Symmetry=a1' + MO Center= 1.4D-13, 1.9D-13, 6.2D-19, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.794509 1 C s 59 -6.604484 2 H s + 89 -6.604484 3 H s 119 -6.604484 4 H s + 5 6.270420 1 C s 4 -5.604442 1 C s + 27 -4.257025 1 C d 0 60 -4.262202 2 H s + 90 -4.262202 3 H s 120 -4.262202 4 H s + + Vector 146 Occ=0.000000D+00 E= 2.825380D+01 Symmetry=a1' + MO Center= -1.7D-15, 6.6D-15, -2.1D-21, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -5.995511 1 C s 3 5.457055 1 C s + 6 4.478434 1 C s 5 4.119377 1 C s + 59 -2.381329 2 H s 89 -2.381329 3 H s + 119 -2.381329 4 H s 2 -2.136310 1 C s + 27 -1.654528 1 C d 0 96 -1.421669 3 H py + + Vector 147 Occ=0.000000D+00 E= 1.397993D+02 Symmetry=a1' + MO Center= -7.4D-18, 3.2D-16, -3.6D-22, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 8.755493 1 C s 1 -7.712706 1 C s + 3 -2.544672 1 C s 4 2.553643 1 C s + 5 -1.734951 1 C s 6 -1.415443 1 C s + 59 0.868522 2 H s 89 0.868522 3 H s + 119 0.868522 4 H s 27 0.609339 1 C d 0 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.015219D+01 Symmetry=a1' + MO Center= 8.2D-20, 8.9D-20, 9.3D-36, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.569320 1 C s 3 0.367498 1 C s + 4 0.179688 1 C s 5 0.028404 1 C s + 2 -0.027952 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.079853D-01 Symmetry=a1' + MO Center= 1.3D-17, -1.9D-18, -3.8D-32, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.364417 1 C s 5 0.244916 1 C s + 3 -0.120390 1 C s 1 -0.107077 1 C s + 60 0.106286 2 H s 90 0.106286 3 H s + 120 0.106286 4 H s 7 0.091563 1 C s + 4 -0.081783 1 C s 59 0.072589 2 H s + + Vector 3 Occ=1.000000D+00 E=-4.595353D-01 Symmetry=e' + MO Center= -5.1D-02, 2.6D-01, 2.0D-31, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.225781 1 C px 11 0.211933 1 C px + 60 0.195354 2 H s 120 -0.187441 4 H s + 59 0.146813 2 H s 14 0.143490 1 C px + 119 -0.140867 4 H s 58 0.094519 2 H s + 118 -0.090691 4 H s 9 0.069246 1 C py + + Vector 4 Occ=1.000000D+00 E=-4.595353D-01 Symmetry=e' + MO Center= 5.1D-02, -2.6D-01, 1.4D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.225781 1 C py 90 -0.221007 3 H s + 12 0.211933 1 C py 89 -0.166092 3 H s + 15 0.143490 1 C py 120 0.117356 4 H s + 88 -0.106931 3 H s 60 0.103651 2 H s + 119 0.088196 4 H s 59 0.077896 2 H s + + Vector 5 Occ=0.000000D+00 E=-3.222742D-02 Symmetry=a2" + MO Center= -4.6D-16, -5.7D-16, 5.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.487527 1 C pz 13 0.252627 1 C pz + 10 0.236725 1 C pz 16 0.169388 1 C pz + 70 0.047498 2 H pz 100 0.047498 3 H pz + 130 0.047498 4 H pz + + Vector 6 Occ=0.000000D+00 E= 6.392280D-02 Symmetry=a1' + MO Center= -6.7D-14, -9.3D-15, 3.4D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.047527 1 C s 61 -1.213613 2 H s + 91 -1.213613 3 H s 121 -1.213613 4 H s + 60 -0.216582 2 H s 90 -0.216582 3 H s + 120 -0.216582 4 H s 6 0.181943 1 C s + 5 0.162269 1 C s 99 -0.109162 3 H py + + Vector 7 Occ=0.000000D+00 E= 1.275122D-01 Symmetry=e' + MO Center= 1.0D-01, -1.1D+00, -4.0D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 3.774989 3 H s 90 -2.355030 3 H s + 121 -2.163800 4 H s 61 -1.611189 2 H s + 18 1.529081 1 C py 120 1.349888 4 H s + 15 -1.175304 1 C py 60 1.005142 2 H s + 17 -0.551437 1 C px 99 -0.531313 3 H py + + Vector 8 Occ=0.000000D+00 E= 1.275122D-01 Symmetry=e' + MO Center= -1.0D-01, 1.1D+00, -3.6D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.428761 2 H s 121 -3.109711 4 H s + 60 -2.139035 2 H s 120 1.939996 4 H s + 17 -1.529081 1 C px 14 1.175304 1 C px + 18 -0.551437 1 C py 30 0.515285 1 C d -2 + 128 0.447690 4 H px 15 0.423854 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.592901D-01 Symmetry=e' + MO Center= 6.7D-01, 5.8D-01, 1.1D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 2.781335 4 H s 91 -2.660491 3 H s + 17 2.539488 1 C px 18 -2.351372 1 C py + 14 -1.036574 1 C px 15 0.959788 1 C py + 120 -0.539252 4 H s 90 0.515823 3 H s + 34 0.234762 1 C d 2 128 -0.201311 4 H px + + Vector 10 Occ=0.000000D+00 E= 1.592901D-01 Symmetry=e' + MO Center= -6.7D-01, -5.8D-01, 3.9D-29, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.141840 2 H s 18 -2.539488 1 C py + 17 -2.351372 1 C px 91 -1.675574 3 H s + 121 -1.466266 4 H s 15 1.036574 1 C py + 14 0.959788 1 C px 60 -0.609148 2 H s + 90 0.324864 3 H s 120 0.284283 4 H s + + Vector 11 Occ=0.000000D+00 E= 2.045645D-01 Symmetry=a2" + MO Center= -1.7D-15, 1.9D-15, 5.3D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.466235 1 C pz 16 -1.182244 1 C pz + 10 -0.243312 1 C pz 45 0.037751 1 C f 0 + + Vector 12 Occ=0.000000D+00 E= 2.948333D-01 Symmetry=a1' + MO Center= -3.3D-15, -2.3D-13, -6.3D-14, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.973073 1 C s 6 4.616817 1 C s + 60 -4.183785 2 H s 90 -4.183785 3 H s + 120 -4.183785 4 H s 99 -1.107274 3 H py + 128 -1.107274 4 H px 68 0.810581 2 H px + 69 0.810581 2 H py 32 -0.803151 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 3.902215D-01 Symmetry=e' + MO Center= -4.9D-01, 2.8D-03, 1.2D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 7.075384 4 H s 14 5.287348 1 C px + 121 -5.208339 4 H s 90 -4.326487 3 H s + 17 -3.195352 1 C px 91 3.184818 3 H s + 60 -2.748897 2 H s 15 -2.172318 1 C py + 61 2.023520 2 H s 128 1.382332 4 H px + + Vector 14 Occ=0.000000D+00 E= 3.902215D-01 Symmetry=e' + MO Center= 4.9D-01, -2.8D-03, 2.2D-27, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 6.582874 2 H s 90 -5.672051 3 H s + 15 -5.287348 1 C py 61 -4.845791 2 H s + 91 4.175316 3 H s 18 3.195352 1 C py + 14 -2.172318 1 C px 30 -1.351671 1 C d -2 + 17 1.312817 1 C px 99 -1.159422 3 H py + + Vector 15 Occ=0.000000D+00 E= 3.988985D-01 Symmetry=a1' + MO Center= 3.6D-12, -1.5D-12, -1.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 9.394833 1 C s 60 -2.537917 2 H s + 90 -2.537917 3 H s 120 -2.537917 4 H s + 6 2.139570 1 C s 61 -1.747878 2 H s + 91 -1.747878 3 H s 121 -1.747878 4 H s + 99 -1.183517 3 H py 128 -1.183517 4 H px + + Vector 16 Occ=0.000000D+00 E= 4.748902D-01 Symmetry=e" + MO Center= -5.9D-02, -2.3D-01, -3.0D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.541975 1 C d -1 100 -0.446397 3 H pz + 130 0.324892 4 H pz 33 0.309612 1 C d 1 + 70 0.121505 2 H pz 97 0.079899 3 H pz + 26 -0.071835 1 C d -1 127 -0.058151 4 H pz + 28 -0.041037 1 C d 1 21 0.035432 1 C d -1 + + Vector 17 Occ=0.000000D+00 E= 4.748902D-01 Symmetry=e" + MO Center= 5.9D-02, 2.3D-01, 7.8D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.541975 1 C d 1 70 -0.445304 2 H pz + 130 0.327879 4 H pz 31 -0.309612 1 C d -1 + 100 0.117425 3 H pz 67 0.079703 2 H pz + 28 -0.071835 1 C d 1 127 -0.058686 4 H pz + 26 0.041037 1 C d -1 23 0.035432 1 C d 1 + + Vector 18 Occ=0.000000D+00 E= 6.530856D-01 Symmetry=e' + MO Center= 8.8D-02, 2.5D-01, 5.5D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 5.447062 3 H s 120 -4.175262 4 H s + 15 2.857373 1 C py 34 1.921960 1 C d 2 + 14 -1.792814 1 C px 60 -1.271800 2 H s + 18 1.080066 1 C py 12 1.015330 1 C py + 99 0.857279 3 H py 128 -0.702070 4 H px + + Vector 19 Occ=0.000000D+00 E= 6.530856D-01 Symmetry=e' + MO Center= -8.8D-02, -2.5D-01, -1.8D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.555451 2 H s 120 -3.879137 4 H s + 14 -2.857373 1 C px 30 -1.921960 1 C d -2 + 15 -1.792814 1 C py 90 -1.676314 3 H s + 17 -1.080066 1 C px 11 -1.015330 1 C px + 18 -0.677670 1 C py 69 -0.678580 2 H py + + Vector 20 Occ=0.000000D+00 E= 6.749881D-01 Symmetry=a2' + MO Center= 1.0D-13, 1.6D-14, -3.2D-28, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.191285 3 H px 129 -1.191285 4 H py + 68 -0.872081 2 H px 69 0.872081 2 H py + 42 0.651710 1 C f -3 48 -0.651710 1 C f 3 + 99 0.319204 3 H py 128 -0.319204 4 H px + 80 0.315329 2 H d 2 106 0.273083 3 H d -2 + + Vector 21 Occ=0.000000D+00 E= 6.787446D-01 Symmetry=a1' + MO Center= 8.0D-14, -4.4D-14, -1.0D-16, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.946970 1 C s 7 6.700951 1 C s + 60 -4.200757 2 H s 90 -4.200757 3 H s + 120 -4.200757 4 H s 32 -2.633868 1 C d 0 + 5 -1.630100 1 C s 59 -1.007172 2 H s + 89 -1.007172 3 H s 119 -1.007172 4 H s + + Vector 22 Occ=0.000000D+00 E= 7.935414D-01 Symmetry=a2" + MO Center= 3.4D-15, -7.2D-16, 1.8D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.182171 2 H pz 100 1.182171 3 H pz + 130 1.182171 4 H pz 16 -0.813559 1 C pz + 13 -0.808242 1 C pz 19 -0.561514 1 C pz + 45 0.188514 1 C f 0 10 -0.171824 1 C pz + 107 0.110534 3 H d -1 139 -0.110534 4 H d 1 + + Vector 23 Occ=0.000000D+00 E= 8.153074D-01 Symmetry=e' + MO Center= -1.2D-01, 4.9D-02, -3.9D-16, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 15.525978 4 H s 14 15.214731 1 C px + 60 -8.662517 2 H s 90 -6.863461 3 H s + 34 -3.829540 1 C d 2 128 3.671275 4 H px + 121 -3.571325 4 H s 15 -3.005044 1 C py + 17 -2.697476 1 C px 30 2.566304 1 C d -2 + + Vector 24 Occ=0.000000D+00 E= 8.153074D-01 Symmetry=e' + MO Center= 1.2D-01, -4.9D-02, 2.8D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.214731 1 C py 90 13.965234 3 H s + 60 -12.926549 2 H s 30 3.829540 1 C d -2 + 99 3.285198 3 H py 91 -3.212318 3 H s + 14 3.005044 1 C px 61 2.973397 2 H s + 18 -2.697476 1 C py 34 2.566304 1 C d 2 + + Vector 25 Occ=0.000000D+00 E= 8.342257D-01 Symmetry=e" + MO Center= 1.4D-01, 6.0D-02, -3.4D-16, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.176972 2 H pz 31 -1.849229 1 C d -1 + 100 -1.457483 3 H pz 33 1.243846 1 C d 1 + 130 -0.719489 4 H pz 43 -0.364351 1 C f -2 + 77 -0.236050 2 H d -1 79 0.220798 2 H d 1 + 107 -0.219862 3 H d -1 26 -0.144163 1 C d -1 + + Vector 26 Occ=0.000000D+00 E= 8.342257D-01 Symmetry=e" + MO Center= -1.4D-01, -6.0D-02, -7.2D-17, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.098354 4 H pz 33 -1.849229 1 C d 1 + 100 -1.672273 3 H pz 31 -1.243846 1 C d -1 + 70 -0.426081 2 H pz 47 -0.364351 1 C f 2 + 139 -0.296051 4 H d 1 107 -0.230144 3 H d -1 + 28 -0.144163 1 C d 1 109 -0.099860 3 H d 1 + + Vector 27 Occ=0.000000D+00 E= 8.747786D-01 Symmetry=a2" + MO Center= -6.3D-14, 3.4D-14, -1.2D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.428844 1 C pz 13 -0.927663 1 C pz + 19 -0.884705 1 C pz 70 -0.841802 2 H pz + 100 -0.841802 3 H pz 130 -0.841802 4 H pz + 10 -0.271197 1 C pz 45 -0.258287 1 C f 0 + 107 -0.150167 3 H d -1 139 0.150167 4 H d 1 + + Vector 28 Occ=0.000000D+00 E= 8.908483D-01 Symmetry=a1' + MO Center= 1.8D-13, 3.8D-14, -1.2D-17, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.178201 1 C s 7 8.791760 1 C s + 60 -7.922097 2 H s 90 -7.922097 3 H s + 120 -7.922097 4 H s 99 -3.057342 3 H py + 128 -3.057342 4 H px 68 2.238130 2 H px + 69 2.238130 2 H py 32 -1.437846 1 C d 0 + + Vector 29 Occ=0.000000D+00 E= 9.823035D-01 Symmetry=e' + MO Center= -3.1D-02, -7.1D-02, -8.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 10.085770 3 H s 120 -8.100216 4 H s + 15 4.887010 1 C py 34 4.278109 1 C d 2 + 14 -3.332626 1 C px 91 -2.817992 3 H s + 99 2.608602 3 H py 121 2.263222 4 H s + 129 2.104265 4 H py 69 2.058585 2 H py + + Vector 30 Occ=0.000000D+00 E= 9.823035D-01 Symmetry=e' + MO Center= 3.1D-02, 7.1D-02, -1.2D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 10.499684 2 H s 120 -6.969383 4 H s + 14 -4.887010 1 C px 30 -4.278109 1 C d -2 + 90 -3.530301 3 H s 15 -3.332626 1 C py + 61 -2.933640 2 H s 68 -2.455716 2 H px + 128 -2.410037 4 H px 121 1.947264 4 H s + + Vector 31 Occ=0.000000D+00 E= 1.180483D+00 Symmetry=a1' + MO Center= 6.7D-13, -1.5D-12, -7.4D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.237648 1 C s 7 8.829217 1 C s + 60 -5.156696 2 H s 90 -5.156696 3 H s + 120 -5.156696 4 H s 99 -2.772049 3 H py + 128 -2.772049 4 H px 68 2.029280 2 H px + 69 2.029280 2 H py 32 -1.951240 1 C d 0 + + Vector 32 Occ=0.000000D+00 E= 1.223577D+00 Symmetry=e' + MO Center= -5.1D-02, -1.1D-01, -8.1D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 12.843908 3 H s 120 -10.539255 4 H s + 15 8.940582 1 C py 14 -6.333176 1 C px + 99 5.585886 3 H py 128 -4.818702 4 H px + 12 3.162897 1 C py 68 2.493392 2 H px + 60 -2.304653 2 H s 11 -2.240479 1 C px + + Vector 33 Occ=0.000000D+00 E= 1.223577D+00 Symmetry=e' + MO Center= 5.1D-02, 1.1D-01, -2.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 13.500275 2 H s 14 -8.940582 1 C px + 120 -8.746025 4 H s 15 -6.333176 1 C py + 90 -4.754250 3 H s 69 -4.426156 2 H py + 68 -3.815022 2 H px 11 -3.162897 1 C px + 128 -3.135111 4 H px 129 2.885939 4 H py + + Vector 34 Occ=0.000000D+00 E= 1.326243D+00 Symmetry=e' + MO Center= -3.6D-01, -1.1D-01, -1.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 13.116330 4 H s 90 -9.854854 3 H s + 14 9.424260 1 C px 15 -5.703951 1 C py + 34 -4.827178 1 C d 2 128 4.835577 4 H px + 99 -3.524701 3 H py 60 -3.261476 2 H s + 98 1.566486 3 H px 11 1.543558 1 C px + + Vector 35 Occ=0.000000D+00 E= 1.326243D+00 Symmetry=e' + MO Center= 3.6D-01, 1.1D-01, -4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 13.262419 2 H s 15 -9.424260 1 C py + 90 -9.455731 3 H s 14 -5.703951 1 C px + 30 -4.827178 1 C d -2 120 -3.806689 4 H s + 69 -3.772201 2 H py 99 -3.693238 3 H py + 68 -3.479112 2 H px 128 -1.637290 4 H px + + Vector 36 Occ=0.000000D+00 E= 1.751453D+00 Symmetry=e" + MO Center= -9.8D-02, -1.5D-01, 7.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.678042 1 C d -1 28 0.548200 1 C d 1 + 31 -0.536819 1 C d -1 97 -0.507114 3 H pz + 127 0.448682 4 H pz 33 -0.434020 1 C d 1 + 100 0.185941 3 H pz 107 -0.170739 3 H d -1 + 130 -0.164517 4 H pz 139 -0.152787 4 H d 1 + + Vector 37 Occ=0.000000D+00 E= 1.751453D+00 Symmetry=e" + MO Center= 9.8D-02, 1.5D-01, 5.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.678042 1 C d 1 67 -0.551829 2 H pz + 26 -0.548200 1 C d -1 33 -0.536819 1 C d 1 + 31 0.434020 1 C d -1 127 0.326517 4 H pz + 97 0.225312 3 H pz 70 0.202337 2 H pz + 77 0.135742 2 H d -1 79 -0.131421 2 H d 1 + + Vector 38 Occ=0.000000D+00 E= 1.788033D+00 Symmetry=a1' + MO Center= 1.7D-14, -9.0D-16, 4.2D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 15.810397 1 C s 5 -4.775421 1 C s + 60 -4.735741 2 H s 90 -4.735741 3 H s + 120 -4.735741 4 H s 7 4.676940 1 C s + 32 -2.916086 1 C d 0 59 -2.863228 2 H s + 89 -2.863228 3 H s 119 -2.863228 4 H s + + Vector 39 Occ=0.000000D+00 E= 1.800334D+00 Symmetry=a2' + MO Center= 1.7D-14, 4.1D-14, 2.4D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.967150 1 C f -3 48 -1.967150 1 C f 3 + 98 1.390347 3 H px 129 -1.390347 4 H py + 68 -1.017804 2 H px 69 1.017804 2 H py + 80 0.871525 2 H d 2 106 0.754763 3 H d -2 + 136 -0.754763 4 H d -2 110 -0.435763 3 H d 2 + + Vector 40 Occ=0.000000D+00 E= 1.904957D+00 Symmetry=e' + MO Center= 6.7D-02, -3.6D-03, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 3.553903 4 H s 14 2.428766 1 C px + 34 -2.303143 1 C d 2 90 -2.098920 3 H s + 60 -1.454983 2 H s 30 1.026772 1 C d -2 + 15 -0.930956 1 C py 119 0.710216 4 H s + 125 0.689914 4 H px 11 0.677976 1 C px + + Vector 41 Occ=0.000000D+00 E= 1.904957D+00 Symmetry=e' + MO Center= -6.7D-02, 3.6D-03, -5.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.263659 2 H s 90 -2.891882 3 H s + 15 -2.428766 1 C py 30 -2.303143 1 C d -2 + 34 -1.026772 1 C d 2 14 -0.930956 1 C px + 12 -0.677976 1 C py 59 0.652213 2 H s + 96 -0.644660 3 H py 66 -0.610295 2 H py + + Vector 42 Occ=0.000000D+00 E= 1.934282D+00 Symmetry=e" + MO Center= -6.9D-02, -1.2D-01, 2.5D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.680631 2 H pz 33 1.457440 1 C d 1 + 43 -1.323870 1 C f -2 31 -1.097328 1 C d -1 + 130 -1.045474 4 H pz 100 -0.635157 3 H pz + 77 -0.380842 2 H d -1 109 -0.353982 3 H d 1 + 137 0.338951 4 H d -1 79 0.313418 2 H d 1 + + Vector 43 Occ=0.000000D+00 E= 1.934282D+00 Symmetry=e" + MO Center= 6.9D-02, 1.2D-01, -4.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.573917 3 H pz 31 1.457440 1 C d -1 + 130 -1.337021 4 H pz 47 1.323870 1 C f 2 + 33 1.097328 1 C d 1 107 0.477163 3 H d -1 + 139 0.431696 4 H d 1 79 -0.288097 2 H d 1 + 70 -0.236896 2 H pz 77 -0.190236 2 H d -1 + + Vector 44 Occ=0.000000D+00 E= 1.971809D+00 Symmetry=a1' + MO Center= 5.0D-14, 7.9D-14, 2.3D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.655330 1 C s 60 -4.924206 2 H s + 90 -4.924206 3 H s 120 -4.924206 4 H s + 5 -3.587706 1 C s 99 -2.186916 3 H py + 128 -2.186916 4 H px 7 2.165260 1 C s + 68 1.600934 2 H px 69 1.600934 2 H py + + Vector 45 Occ=0.000000D+00 E= 2.008262D+00 Symmetry=a2" + MO Center= -7.4D-15, 4.6D-15, 8.8D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.764965 1 C pz 45 -1.627011 1 C f 0 + 70 -1.233399 2 H pz 100 -1.233399 3 H pz + 130 -1.233399 4 H pz 13 0.901572 1 C pz + 107 -0.416226 3 H d -1 139 0.416226 4 H d 1 + 77 0.304699 2 H d -1 79 -0.304699 2 H d 1 + + Vector 46 Occ=0.000000D+00 E= 2.071363D+00 Symmetry=a1" + MO Center= 3.6D-15, -3.9D-15, -8.0D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.651612 3 H d 1 137 0.651612 4 H d -1 + 77 -0.477013 2 H d -1 79 -0.477013 2 H d 1 + 107 -0.174599 3 H d -1 139 -0.174599 4 H d 1 + 104 -0.070510 3 H d 1 132 -0.070510 4 H d -1 + 50 -0.067391 1 C g -3 56 0.067391 1 C g 3 + + Vector 47 Occ=0.000000D+00 E= 2.175537D+00 Symmetry=e' + MO Center= 1.9D-02, -1.1D-01, -5.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 10.838561 3 H s 15 10.410710 1 C py + 120 -5.834674 4 H s 60 -5.003887 2 H s + 34 3.893925 1 C d 2 14 -3.289266 1 C px + 99 2.741093 3 H py 91 -2.193108 3 H s + 89 2.055969 3 H s 30 2.024118 1 C d -2 + + Vector 48 Occ=0.000000D+00 E= 2.175537D+00 Symmetry=e' + MO Center= -1.9D-02, 1.1D-01, 1.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 10.410710 1 C px 60 -9.626296 2 H s + 120 9.146642 4 H s 30 3.893925 1 C d -2 + 15 3.289266 1 C py 128 2.396776 4 H px + 34 -2.024118 1 C d 2 68 1.969472 2 H px + 61 1.947815 2 H s 121 -1.850760 4 H s + + Vector 49 Occ=0.000000D+00 E= 2.361984D+00 Symmetry=e" + MO Center= 1.7D-01, -2.0D-01, -3.5D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 1.589933 3 H pz 70 -1.116463 2 H pz + 107 1.088399 3 H d -1 31 0.896038 1 C d -1 + 77 0.849822 2 H d -1 47 0.684589 1 C f 2 + 43 0.641580 1 C f -2 137 0.636621 4 H d -1 + 130 -0.473470 4 H pz 97 -0.444430 3 H pz + + Vector 50 Occ=0.000000D+00 E= 2.361984D+00 Symmetry=e" + MO Center= -1.7D-01, 2.0D-01, -3.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.562538 4 H pz 70 -1.191306 2 H pz + 139 -1.079940 4 H d 1 33 -0.896038 1 C d 1 + 79 -0.866740 2 H d 1 43 0.684589 1 C f -2 + 47 -0.641580 1 C f 2 109 -0.628162 3 H d 1 + 28 -0.438117 1 C d 1 127 -0.436772 4 H pz + + Vector 51 Occ=0.000000D+00 E= 2.455790D+00 Symmetry=a2" + MO Center= 5.4D-15, -1.3D-14, 2.6D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.875157 1 C pz 67 0.877279 2 H pz + 97 0.877279 3 H pz 127 0.877279 4 H pz + 70 -0.769939 2 H pz 100 -0.769939 3 H pz + 130 -0.769939 4 H pz 45 0.498515 1 C f 0 + 107 -0.347159 3 H d -1 139 0.347159 4 H d 1 + + Vector 52 Occ=0.000000D+00 E= 2.475549D+00 Symmetry=a1' + MO Center= 5.9D-13, 2.0D-12, 1.1D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 19.324002 1 C s 60 -7.981736 2 H s + 90 -7.981736 3 H s 120 -7.981736 4 H s + 7 7.939739 1 C s 99 -3.711467 3 H py + 128 -3.711467 4 H px 68 2.716982 2 H px + 69 2.716982 2 H py 5 -2.405541 1 C s + + Vector 53 Occ=0.000000D+00 E= 2.481839D+00 Symmetry=e' + MO Center= -1.2D-01, -1.4D-01, 6.1D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 4.750157 3 H s 120 -4.501573 4 H s + 34 2.676747 1 C d 2 99 1.576381 3 H py + 12 1.483926 1 C py 128 -1.446595 4 H px + 129 1.364136 4 H py 11 -1.351950 1 C px + 69 1.302797 2 H py 98 -1.253227 3 H px + + Vector 54 Occ=0.000000D+00 E= 2.481839D+00 Symmetry=e' + MO Center= 1.2D-01, 1.4D-01, 4.3D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.341489 2 H s 120 -2.886024 4 H s + 30 -2.676747 1 C d -2 90 -2.455465 3 H s + 68 -1.526079 2 H px 11 -1.483926 1 C px + 128 -1.464740 4 H px 69 -1.411181 2 H py + 12 -1.351950 1 C py 99 -1.324056 3 H py + + Vector 55 Occ=0.000000D+00 E= 2.563913D+00 Symmetry=e' + MO Center= -2.8D-01, -2.8D-01, 7.2D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.061702 3 H px 129 2.055992 4 H py + 14 -1.384998 1 C px 15 -1.376778 1 C py + 30 1.363086 1 C d -2 60 1.093004 2 H s + 25 0.974714 1 C d -2 106 0.906943 3 H d -2 + 136 0.904590 4 H d -2 61 0.766786 2 H s + + Vector 56 Occ=0.000000D+00 E= 2.563913D+00 Symmetry=e' + MO Center= 2.8D-01, 2.8D-01, -2.2D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.658009 2 H px 69 -1.654779 2 H py + 15 1.384998 1 C py 14 -1.376778 1 C px + 34 -1.363086 1 C d 2 80 -1.133996 2 H d 2 + 29 -0.974714 1 C d 2 129 -0.965453 4 H py + 98 0.953198 3 H px 90 0.948196 3 H s + + Vector 57 Occ=0.000000D+00 E= 2.680262D+00 Symmetry=a2" + MO Center= 1.2D-14, -3.7D-15, 4.9D-18, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.450182 1 C pz 10 0.954649 1 C pz + 45 -0.891590 1 C f 0 107 -0.895830 3 H d -1 + 139 0.895830 4 H d 1 70 -0.877968 2 H pz + 100 -0.877968 3 H pz 130 -0.877968 4 H pz + 77 0.655793 2 H d -1 79 -0.655793 2 H d 1 + + Vector 58 Occ=0.000000D+00 E= 2.718315D+00 Symmetry=e' + MO Center= -3.3D-01, -3.1D-01, -1.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 -16.143464 4 H s 90 15.931334 3 H s + 14 -9.493992 1 C px 15 9.278946 1 C py + 128 -7.015385 4 H px 99 6.925231 3 H py + 11 -5.540460 1 C px 12 5.414964 1 C py + 34 3.889828 1 C d 2 119 -2.658638 4 H s + + Vector 59 Occ=0.000000D+00 E= 2.718315D+00 Symmetry=e' + MO Center= 3.3D-01, 3.1D-01, -6.4D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 18.518393 2 H s 15 -9.493992 1 C py + 90 -9.442907 3 H s 14 -9.278946 1 C px + 120 -9.075486 4 H s 68 -5.861756 2 H px + 69 -5.856919 2 H py 12 -5.540460 1 C py + 11 -5.414964 1 C px 99 -4.014925 3 H py + + Vector 60 Occ=0.000000D+00 E= 2.749913D+00 Symmetry=a2' + MO Center= 5.9D-14, -9.5D-14, 6.0D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 1.288535 2 H d 2 106 1.115904 3 H d -2 + 136 -1.115904 4 H d -2 42 0.965112 1 C f -3 + 48 -0.965112 1 C f 3 98 0.958243 3 H px + 129 -0.958243 4 H py 68 -0.701482 2 H px + 69 0.701482 2 H py 110 -0.644267 3 H d 2 + + Vector 61 Occ=0.000000D+00 E= 2.818013D+00 Symmetry=a1' + MO Center= 4.8D-13, 4.8D-13, 2.9D-18, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.158756 1 C s 7 3.334340 1 C s + 60 -2.923647 2 H s 90 -2.923647 3 H s + 120 -2.923647 4 H s 59 -2.193713 2 H s + 89 -2.193713 3 H s 119 -2.193713 4 H s + 99 -1.937705 3 H py 128 -1.937705 4 H px + + Vector 62 Occ=0.000000D+00 E= 2.883975D+00 Symmetry=e" + MO Center= -2.5D-02, -9.2D-02, 8.0D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 -0.991556 3 H d 1 43 0.915288 1 C f -2 + 70 0.824008 2 H pz 137 0.815546 4 H d -1 + 77 -0.635851 2 H d -1 130 -0.601781 4 H pz + 33 0.565624 1 C d 1 28 0.531289 1 C d 1 + 67 -0.527567 2 H pz 127 0.385287 4 H pz + + Vector 63 Occ=0.000000D+00 E= 2.883975D+00 Symmetry=e" + MO Center= 2.5D-02, 9.2D-02, -8.5D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.915288 1 C f 2 100 -0.823179 3 H pz + 79 0.813973 2 H d 1 107 -0.684373 3 H d -1 + 139 -0.637424 4 H d 1 130 0.604044 4 H pz + 77 0.573936 2 H d -1 137 0.571212 4 H d -1 + 31 -0.565624 1 C d -1 26 -0.531289 1 C d -1 + + Vector 64 Occ=0.000000D+00 E= 3.118725D+00 Symmetry=a1' + MO Center= -1.0D-13, -7.0D-14, -3.8D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.811140 1 C s 6 -3.492307 1 C s + 59 1.719240 2 H s 89 1.719240 3 H s + 119 1.719240 4 H s 4 -1.074369 1 C s + 42 -0.988739 1 C f -3 48 -0.988739 1 C f 3 + 32 0.920161 1 C d 0 76 -0.917184 2 H d -2 + + Vector 65 Occ=0.000000D+00 E= 3.249408D+00 Symmetry=e' + MO Center= -2.2D-01, -1.4D-01, 3.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.126525 1 C px 12 -3.247516 1 C py + 34 2.452085 1 C d 2 125 1.991850 4 H px + 120 1.794670 4 H s 96 -1.755692 3 H py + 128 1.679738 4 H px 99 -1.583696 3 H py + 90 -1.563551 3 H s 69 1.416701 2 H py + + Vector 66 Occ=0.000000D+00 E= 3.249408D+00 Symmetry=e' + MO Center= 2.2D-01, 1.4D-01, 3.1D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.126525 1 C py 11 3.247516 1 C px + 30 -2.452085 1 C d -2 60 -1.938870 2 H s + 129 -1.784822 4 H py 98 -1.666395 3 H px + 65 1.576234 2 H px 66 1.524760 2 H py + 68 1.334001 2 H px 59 -1.230959 2 H s + + Vector 67 Occ=0.000000D+00 E= 3.472751D+00 Symmetry=e" + MO Center= 1.7D-01, 2.3D-01, 3.6D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -1.910160 1 C f -2 28 1.759762 1 C d 1 + 67 1.662184 2 H pz 26 -1.509370 1 C d -1 + 70 1.322823 2 H pz 79 1.317019 2 H d 1 + 77 -1.278338 2 H d -1 139 1.080417 4 H d 1 + 127 -0.941347 4 H pz 107 -0.852329 3 H d -1 + + Vector 68 Occ=0.000000D+00 E= 3.472751D+00 Symmetry=e" + MO Center= -1.7D-01, -2.3D-01, 5.5D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.910160 1 C f 2 26 1.759762 1 C d -1 + 107 1.562975 3 H d -1 28 1.509370 1 C d 1 + 97 1.503149 3 H pz 139 1.414941 4 H d 1 + 127 -1.375838 4 H pz 100 1.196258 3 H pz + 130 -1.094939 4 H pz 31 0.769166 1 C d -1 + + Vector 69 Occ=0.000000D+00 E= 3.573521D+00 Symmetry=a2" + MO Center= -3.7D-13, -1.8D-13, -3.4D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.897477 1 C pz 45 -1.326039 1 C f 0 + 10 -1.168595 1 C pz 107 -1.129759 3 H d -1 + 139 1.129759 4 H d 1 70 -0.875589 2 H pz + 100 -0.875589 3 H pz 130 -0.875589 4 H pz + 77 0.827041 2 H d -1 79 -0.827041 2 H d 1 + + Vector 70 Occ=0.000000D+00 E= 3.636459D+00 Symmetry=a1' + MO Center= 7.0D-14, -3.1D-13, 1.3D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 23.935632 1 C s 59 -5.848913 2 H s + 89 -5.848913 3 H s 119 -5.848913 4 H s + 60 -4.743445 2 H s 90 -4.743445 3 H s + 120 -4.743445 4 H s 5 -4.705835 1 C s + 27 -3.872418 1 C d 0 42 3.138830 1 C f -3 + + Vector 71 Occ=0.000000D+00 E= 3.754932D+00 Symmetry=e' + MO Center= 2.2D-02, 4.3D-02, -1.9D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 3.700634 1 C d 2 89 2.370233 3 H s + 90 2.239069 3 H s 12 1.994050 1 C py + 96 1.964772 3 H py 119 -1.974131 4 H s + 120 -1.864886 4 H s 34 1.830692 1 C d 2 + 125 -1.553092 4 H px 11 -1.450138 1 C px + + Vector 72 Occ=0.000000D+00 E= 3.754932D+00 Symmetry=e' + MO Center= -2.2D-02, -4.3D-02, -5.4D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.700634 1 C d -2 59 -2.508219 2 H s + 60 -2.369420 2 H s 11 1.994050 1 C px + 30 1.830692 1 C d -2 65 1.699785 2 H px + 119 1.597144 4 H s 125 1.581206 4 H px + 120 1.508761 4 H s 66 1.484630 2 H py + + Vector 73 Occ=0.000000D+00 E= 3.881797D+00 Symmetry=e' + MO Center= -2.1D-02, 9.1D-02, 1.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.201666 1 C px 59 -1.529951 2 H s + 119 1.499848 4 H s 98 -1.334820 3 H px + 125 1.258285 4 H px 12 1.203692 1 C py + 66 1.125511 2 H py 8 -1.022456 1 C px + 30 -0.976955 1 C d -2 106 -0.947888 3 H d -2 + + Vector 74 Occ=0.000000D+00 E= 3.881797D+00 Symmetry=e' + MO Center= 2.1D-02, -9.1D-02, -3.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.201666 1 C py 89 1.749255 3 H s + 96 1.534686 3 H py 129 -1.229874 4 H py + 11 -1.203692 1 C px 69 -1.070041 2 H py + 9 -1.022456 1 C py 34 -0.976955 1 C d 2 + 80 -0.960000 2 H d 2 90 -0.942572 3 H s + + Vector 75 Occ=0.000000D+00 E= 4.072331D+00 Symmetry=a2' + MO Center= 1.6D-14, 2.2D-14, 1.0D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 3.901220 1 C f -3 48 -3.901220 1 C f 3 + 95 2.595591 3 H px 126 -2.595591 4 H py + 65 -1.900104 2 H px 66 1.900104 2 H py + 80 1.627200 2 H d 2 106 1.409197 3 H d -2 + 136 -1.409197 4 H d -2 98 1.160034 3 H px + + Vector 76 Occ=0.000000D+00 E= 5.076689D+00 Symmetry=a1' + MO Center= 7.4D-16, -2.0D-14, -1.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 11.356041 1 C s 7 3.319572 1 C s + 60 -3.041702 2 H s 90 -3.041702 3 H s + 120 -3.041702 4 H s 5 -2.723475 1 C s + 59 -2.388783 2 H s 89 -2.388783 3 H s + 119 -2.388783 4 H s 32 -1.619551 1 C d 0 + + Vector 77 Occ=0.000000D+00 E= 5.092431D+00 Symmetry=e' + MO Center= 2.2D-02, 3.8D-03, 2.5D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.357054 1 C py 59 -1.245914 2 H s + 89 0.965885 3 H s 25 0.822185 1 C d -2 + 51 -0.768013 1 C g -2 96 0.770634 3 H py + 66 0.746650 2 H py 11 0.702486 1 C px + 65 0.582583 2 H px 30 0.576207 1 C d -2 + + Vector 78 Occ=0.000000D+00 E= 5.092431D+00 Symmetry=e' + MO Center= -2.2D-02, -3.8D-03, -1.9D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.357054 1 C px 119 1.276983 4 H s + 125 0.909288 4 H px 89 -0.881004 3 H s + 29 -0.822185 1 C d 2 55 0.768013 1 C g 2 + 12 -0.702486 1 C py 34 -0.576207 1 C d 2 + 96 -0.568736 3 H py 14 -0.476943 1 C px + + Vector 79 Occ=0.000000D+00 E= 5.101266D+00 Symmetry=a1" + MO Center= 4.7D-16, 3.4D-15, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.547528 1 C g -3 56 -0.547528 1 C g 3 + 109 -0.237127 3 H d 1 137 -0.237127 4 H d -1 + 86 -0.223235 2 H f 2 112 -0.193327 3 H f -2 + 142 0.193327 4 H f -2 77 0.173589 2 H d -1 + 79 0.173589 2 H d 1 116 0.111618 3 H f 2 + + Vector 80 Occ=0.000000D+00 E= 5.245739D+00 Symmetry=e" + MO Center= 2.4D-02, -1.8D-01, -3.3D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.679702 1 C g -1 97 -0.562937 3 H pz + 31 -0.541749 1 C d -1 21 -0.521581 1 C d -1 + 107 -0.360719 3 H d -1 127 0.312927 4 H pz + 114 -0.300954 3 H f 0 100 -0.269809 3 H pz + 47 -0.259681 1 C f 2 67 0.250010 2 H pz + + Vector 81 Occ=0.000000D+00 E= 5.245739D+00 Symmetry=e" + MO Center= -2.4D-02, 1.8D-01, 1.6D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.679702 1 C g 1 33 -0.541749 1 C d 1 + 23 -0.521581 1 C d 1 67 -0.505680 2 H pz + 127 0.469355 4 H pz 139 -0.294806 4 H d 1 + 84 -0.270344 2 H f 0 43 0.259681 1 C f -2 + 144 0.250924 4 H f 0 77 0.248629 2 H d -1 + + Vector 82 Occ=0.000000D+00 E= 5.428546D+00 Symmetry=a2' + MO Center= 1.7D-15, 1.3D-15, -3.1D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.444054 1 C f -3 41 -0.444054 1 C f 3 + 80 0.274987 2 H d 2 95 0.275488 3 H px + 126 -0.275488 4 H py 106 0.238146 3 H d -2 + 136 -0.238146 4 H d -2 81 0.213846 2 H f -3 + 87 -0.213846 2 H f 3 111 0.213846 3 H f -3 + + Vector 83 Occ=0.000000D+00 E= 5.463958D+00 Symmetry=e" + MO Center= -3.5D-02, -8.6D-02, 2.1D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.590717 1 C f -2 70 -0.998403 2 H pz + 28 -0.924996 1 C d 1 67 -0.893483 2 H pz + 33 -0.742659 1 C d 1 36 -0.671033 1 C f -2 + 130 0.672121 4 H pz 54 0.630953 1 C g 1 + 26 0.616678 1 C d -1 127 0.601490 4 H pz + + Vector 84 Occ=0.000000D+00 E= 5.463958D+00 Symmetry=e" + MO Center= 3.5D-02, 8.6D-02, -7.3D-17, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 1.590717 1 C f 2 100 0.964477 3 H pz + 26 0.924996 1 C d -1 97 0.863123 3 H pz + 130 -0.764807 4 H pz 31 0.742659 1 C d -1 + 107 0.717569 3 H d -1 127 -0.684436 4 H pz + 40 -0.671033 1 C f 2 52 -0.630953 1 C g -1 + + Vector 85 Occ=0.000000D+00 E= 5.554946D+00 Symmetry=a2" + MO Center= 3.7D-14, 7.3D-16, 7.1D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.261257 1 C pz 45 -1.644178 1 C f 0 + 16 0.907826 1 C pz 67 -0.783896 2 H pz + 97 -0.783896 3 H pz 127 -0.783896 4 H pz + 70 -0.756505 2 H pz 100 -0.756505 3 H pz + 130 -0.756505 4 H pz 107 -0.707847 3 H d -1 + + Vector 86 Occ=0.000000D+00 E= 5.714992D+00 Symmetry=e' + MO Center= -8.4D-03, -3.2D-03, 7.4D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 9.193829 4 H s 14 7.337159 1 C px + 90 -7.191978 3 H s 11 5.736701 1 C px + 15 -4.774318 1 C py 119 4.620565 4 H s + 12 -3.732894 1 C py 89 -3.614490 3 H s + 128 3.209462 4 H px 34 -3.057012 1 C d 2 + + Vector 87 Occ=0.000000D+00 E= 5.714992D+00 Symmetry=e' + MO Center= 8.4D-03, 3.2D-03, -1.2D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.460350 2 H s 15 -7.337159 1 C py + 90 -6.463829 3 H s 12 -5.736701 1 C py + 14 -4.774318 1 C px 59 4.754512 2 H s + 11 -3.732894 1 C px 89 -3.248542 3 H s + 30 -3.057012 1 C d -2 120 -2.996522 4 H s + + Vector 88 Occ=0.000000D+00 E= 5.756155D+00 Symmetry=a1' + MO Center= -1.3D-14, -3.1D-14, -1.6D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.995707 1 C s 5 -1.843870 1 C s + 7 1.538778 1 C s 59 -1.540097 2 H s + 89 -1.540097 3 H s 119 -1.540097 4 H s + 60 -0.874227 2 H s 90 -0.874227 3 H s + 120 -0.874227 4 H s 99 -0.740319 3 H py + + Vector 89 Occ=0.000000D+00 E= 5.788484D+00 Symmetry=a2" + MO Center= -3.2D-14, 1.9D-14, 1.4D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.217469 1 C pz 45 -0.641114 1 C f 0 + 16 0.578374 1 C pz 67 -0.542597 2 H pz + 97 -0.542597 3 H pz 127 -0.542597 4 H pz + 107 -0.491292 3 H d -1 139 0.491292 4 H d 1 + 38 -0.451596 1 C f 0 10 -0.387464 1 C pz + + Vector 90 Occ=0.000000D+00 E= 5.851003D+00 Symmetry=a2' + MO Center= 3.9D-14, 6.3D-14, -1.4D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.036230 1 C f -3 48 -1.036230 1 C f 3 + 95 0.552289 3 H px 126 -0.552289 4 H py + 115 -0.523449 3 H f 1 143 -0.523449 4 H f -1 + 80 0.486134 2 H d 2 106 0.421004 3 H d -2 + 136 -0.421004 4 H d -2 65 -0.404304 2 H px + + Vector 91 Occ=0.000000D+00 E= 5.885337D+00 Symmetry=e" + MO Center= 1.7D-01, -3.5D-01, 1.1D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.697822 1 C d -1 114 0.495767 3 H f 0 + 116 -0.451156 3 H f 2 21 -0.384631 1 C d -1 + 82 -0.311886 2 H f -2 84 -0.290439 2 H f 0 + 112 -0.283326 3 H f -2 146 -0.282349 4 H f 2 + 47 0.271083 1 C f 2 100 0.260982 3 H pz + + Vector 92 Occ=0.000000D+00 E= 5.885337D+00 Symmetry=e" + MO Center= -1.7D-01, 3.5D-01, -1.7D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.697822 1 C d 1 144 -0.453916 4 H f 0 + 82 0.434667 2 H f -2 84 0.404777 2 H f 0 + 23 -0.384631 1 C d 1 146 -0.380787 4 H f 2 + 142 0.315328 4 H f -2 43 -0.271083 1 C f -2 + 130 -0.238951 4 H pz 54 0.212236 1 C g 1 + + Vector 93 Occ=0.000000D+00 E= 5.942726D+00 Symmetry=e' + MO Center= 1.7D-01, -1.0D-01, 6.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.105642 4 H s 60 -1.308258 2 H s + 14 1.294328 1 C px 128 1.060013 4 H px + 90 -0.797384 3 H s 29 0.540635 1 C d 2 + 69 0.511574 2 H py 115 0.499066 3 H f 1 + 68 0.454356 2 H px 118 -0.438118 4 H s + + Vector 94 Occ=0.000000D+00 E= 5.942726D+00 Symmetry=e' + MO Center= -1.7D-01, 1.0D-01, -4.9D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 1.971016 3 H s 60 -1.676063 2 H s + 15 1.294328 1 C py 99 0.988983 3 H py + 68 0.641077 2 H px 69 0.596416 2 H py + 143 -0.548371 4 H f -1 25 -0.540635 1 C d -2 + 30 0.426282 1 C d -2 29 -0.421995 1 C d 2 + + Vector 95 Occ=0.000000D+00 E= 6.245825D+00 Symmetry=e' + MO Center= -5.5D-02, 1.0D-01, -8.7D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 3.080947 4 H s 14 2.814048 1 C px + 60 -2.707115 2 H s 25 1.961967 1 C d -2 + 119 1.956531 4 H s 59 -1.719132 2 H s + 30 1.500485 1 C d -2 29 -1.445589 1 C d 2 + 128 1.321040 4 H px 68 1.133913 2 H px + + Vector 96 Occ=0.000000D+00 E= 6.245825D+00 Symmetry=e' + MO Center= 5.5D-02, -1.0D-01, 2.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 3.341739 3 H s 15 2.814048 1 C py + 89 2.122145 3 H s 60 -1.994618 2 H s + 29 1.961967 1 C d 2 34 1.500485 1 C d 2 + 25 1.445589 1 C d -2 99 1.365437 3 H py + 120 -1.347121 4 H s 59 -1.266666 2 H s + + Vector 97 Occ=0.000000D+00 E= 6.258139D+00 Symmetry=a1' + MO Center= -3.8D-13, 6.7D-13, -1.1D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.628060 1 C s 60 -2.585456 2 H s + 90 -2.585456 3 H s 120 -2.585456 4 H s + 5 -1.907928 1 C s 7 1.779267 1 C s + 4 1.665189 1 C s 99 -1.298101 3 H py + 128 -1.298101 4 H px 42 -1.036101 1 C f -3 + + Vector 98 Occ=0.000000D+00 E= 6.357029D+00 Symmetry=a2" + MO Center= -2.4D-15, -3.8D-15, 6.6D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.635586 1 C pz 67 -0.836637 2 H pz + 97 -0.836637 3 H pz 127 -0.836637 4 H pz + 50 0.766068 1 C g -3 56 0.766068 1 C g 3 + 45 -0.753766 1 C f 0 107 -0.602367 3 H d -1 + 139 0.602367 4 H d 1 16 0.495940 1 C pz + + Vector 99 Occ=0.000000D+00 E= 6.549814D+00 Symmetry=e' + MO Center= -3.3D-02, -2.8D-02, -1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.692233 1 C d -2 12 1.462513 1 C py + 11 1.364071 1 C px 59 -1.287022 2 H s + 60 1.278564 2 H s 65 1.095466 2 H px + 66 1.081887 2 H py 15 -1.035955 1 C py + 14 -0.966225 1 C px 96 0.727881 3 H py + + Vector 100 Occ=0.000000D+00 E= 6.549814D+00 Symmetry=e' + MO Center= 3.3D-02, 2.8D-02, 1.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.692233 1 C d 2 11 -1.462513 1 C px + 12 1.364071 1 C py 125 -1.347341 4 H px + 96 1.299851 3 H py 119 -1.137005 4 H s + 120 1.129534 4 H s 89 1.092182 3 H s + 90 -1.085005 3 H s 14 1.035955 1 C px + + Vector 101 Occ=0.000000D+00 E= 6.650743D+00 Symmetry=e" + MO Center= 4.9D-02, -4.7D-02, 4.4D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.306955 1 C d -1 21 -1.230262 1 C d -1 + 107 1.138938 3 H d -1 97 0.892510 3 H pz + 100 0.839766 3 H pz 52 -0.665102 1 C g -1 + 67 -0.662431 2 H pz 70 -0.623284 2 H pz + 77 0.623363 2 H d -1 43 0.618264 1 C f -2 + + Vector 102 Occ=0.000000D+00 E= 6.650743D+00 Symmetry=e" + MO Center= -4.9D-02, 4.7D-02, 6.0D-17, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 2.306955 1 C d 1 23 -1.230262 1 C d 1 + 139 1.145561 4 H d 1 127 -0.897745 4 H pz + 130 -0.844692 4 H pz 54 -0.665102 1 C g 1 + 67 0.648127 2 H pz 47 0.618264 1 C f 2 + 70 0.609825 2 H pz 79 0.610117 2 H d 1 + + Vector 103 Occ=0.000000D+00 E= 6.865036D+00 Symmetry=a1' + MO Center= -1.7D-13, -1.5D-13, 2.4D-18, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 23.990024 1 C s 60 -5.776028 2 H s + 90 -5.776028 3 H s 120 -5.776028 4 H s + 59 -5.022243 2 H s 89 -5.022243 3 H s + 119 -5.022243 4 H s 5 -4.489880 1 C s + 7 4.109869 1 C s 27 -3.847124 1 C d 0 + + Vector 104 Occ=0.000000D+00 E= 6.919369D+00 Symmetry=e' + MO Center= 9.8D-02, -5.3D-02, -5.7D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.957263 1 C py 90 3.920932 3 H s + 60 -3.422880 2 H s 15 3.147656 1 C py + 89 2.201858 3 H s 59 -1.922169 2 H s + 99 1.909680 3 H py 69 1.257090 2 H py + 68 1.170281 2 H px 126 -1.001521 4 H py + + Vector 105 Occ=0.000000D+00 E= 6.919369D+00 Symmetry=e' + MO Center= -9.8D-02, 5.3D-02, 1.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 4.239952 4 H s 11 3.957263 1 C px + 14 3.147656 1 C px 60 -2.551302 2 H s + 119 2.381008 4 H s 128 2.056788 4 H px + 90 -1.688650 3 H s 59 -1.432722 2 H s + 66 0.975631 2 H py 68 0.962874 2 H px + + Vector 106 Occ=0.000000D+00 E= 7.055612D+00 Symmetry=e" + MO Center= -1.6D-01, 5.7D-02, 6.7D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.240218 1 C d -1 142 -0.661755 4 H f -2 + 52 -0.595027 1 C g -1 107 0.509290 3 H d -1 + 79 -0.459295 2 H d 1 114 -0.425678 3 H f 0 + 86 -0.415198 2 H f 2 84 0.403481 2 H f 0 + 146 -0.391135 4 H f 2 112 -0.381429 3 H f -2 + + Vector 107 Occ=0.000000D+00 E= 7.055612D+00 Symmetry=e" + MO Center= 1.6D-01, -5.7D-02, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.240218 1 C d 1 86 -0.647862 2 H f 2 + 139 0.600525 4 H d 1 54 -0.595027 1 C g 1 + 112 0.552981 3 H f -2 144 0.478715 4 H f 0 + 130 -0.421368 4 H pz 116 -0.409215 3 H f 2 + 77 -0.374421 2 H d -1 124 -0.341014 4 H pz + + Vector 108 Occ=0.000000D+00 E= 7.247131D+00 Symmetry=e' + MO Center= 1.1D-01, -3.1D-01, -1.0D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 4.293928 1 C px 120 2.981657 4 H s + 60 -2.831276 2 H s 14 2.731237 1 C px + 69 1.628856 2 H py 98 -1.506793 3 H px + 106 -1.390628 3 H d -2 128 1.288254 4 H px + 119 1.217998 4 H s 59 -1.156568 2 H s + + Vector 109 Occ=0.000000D+00 E= 7.247131D+00 Symmetry=e' + MO Center= -1.1D-01, 3.1D-01, -7.0D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 4.293928 1 C py 90 3.356099 3 H s + 15 2.731237 1 C py 60 -1.808283 2 H s + 99 1.644069 3 H py 68 1.598587 2 H px + 120 -1.547815 4 H s 80 -1.370558 2 H d 2 + 89 1.370956 3 H s 129 -1.150978 4 H py + + Vector 110 Occ=0.000000D+00 E= 7.270119D+00 Symmetry=a2" + MO Center= -1.8D-15, 2.9D-14, -6.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.163088 1 C pz 64 -0.717159 2 H pz + 94 -0.717159 3 H pz 124 -0.717159 4 H pz + 70 -0.618435 2 H pz 100 -0.618435 3 H pz + 130 -0.618435 4 H pz 38 -0.573847 1 C f 0 + 107 -0.517870 3 H d -1 139 0.517870 4 H d 1 + + Vector 111 Occ=0.000000D+00 E= 7.354034D+00 Symmetry=a1" + MO Center= 9.0D-14, 1.7D-13, -7.7D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.525828 1 C g -3 56 -0.525828 1 C g 3 + 86 0.517628 2 H f 2 104 0.516405 3 H d 1 + 132 0.516405 4 H d -1 109 -0.507773 3 H d 1 + 137 -0.507773 4 H d -1 112 0.448279 3 H f -2 + 142 -0.448279 4 H f -2 72 -0.378035 2 H d -1 + + Vector 112 Occ=0.000000D+00 E= 7.362407D+00 Symmetry=e" + MO Center= 1.8D-01, -1.9D-01, -1.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.158988 3 H pz 94 -0.934621 3 H pz + 67 -0.829982 2 H pz 26 0.744790 1 C d -1 + 64 0.669307 2 H pz 21 -0.604593 1 C d -1 + 40 -0.381421 1 C f 2 36 -0.368495 1 C f -2 + 142 -0.360681 4 H f -2 127 -0.329006 4 H pz + + Vector 113 Occ=0.000000D+00 E= 7.362407D+00 Symmetry=e" + MO Center= -1.8D-01, 1.9D-01, 6.7D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 1.148332 4 H pz 124 -0.926028 4 H pz + 67 -0.859094 2 H pz 28 -0.744790 1 C d 1 + 64 0.692783 2 H pz 23 0.604593 1 C d 1 + 36 -0.381421 1 C f -2 40 0.368495 1 C f 2 + 112 -0.358629 3 H f -2 130 -0.311341 4 H pz + + Vector 114 Occ=0.000000D+00 E= 7.435265D+00 Symmetry=e' + MO Center= 2.8D-01, -3.4D-01, 7.0D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 9.765258 3 H s 12 7.810802 1 C py + 15 6.757019 1 C py 60 -6.714872 2 H s + 89 5.245030 3 H s 99 4.688522 3 H py + 59 -3.606634 2 H s 120 -3.050386 4 H s + 69 2.467176 2 H py 96 2.440719 3 H py + + Vector 115 Occ=0.000000D+00 E= 7.435265D+00 Symmetry=e' + MO Center= -2.8D-01, 3.4D-01, 2.1D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 9.514807 4 H s 11 7.810802 1 C px + 60 -7.399115 2 H s 14 6.757019 1 C px + 119 5.110511 4 H s 128 4.573804 4 H px + 59 -3.974148 2 H s 68 2.696610 2 H px + 69 2.491463 2 H py 125 2.376247 4 H px + + Vector 116 Occ=0.000000D+00 E= 7.524430D+00 Symmetry=a1' + MO Center= -2.5D-13, -7.2D-14, 3.2D-17, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.277060 1 C s 6 -3.202538 1 C s + 4 -1.653845 1 C s 7 1.252009 1 C s + 42 -1.012292 1 C f -3 48 -1.012292 1 C f 3 + 59 0.944031 2 H s 89 0.944031 3 H s + 119 0.944031 4 H s 22 -0.729926 1 C d 0 + + Vector 117 Occ=0.000000D+00 E= 7.734996D+00 Symmetry=a1' + MO Center= -8.1D-15, -2.4D-13, -1.9D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.513726 1 C s 7 2.823986 1 C s + 60 -2.816772 2 H s 90 -2.816772 3 H s + 120 -2.816772 4 H s 59 -1.650750 2 H s + 89 -1.650750 3 H s 119 -1.650750 4 H s + 99 -1.448283 3 H py 128 -1.448283 4 H px + + Vector 118 Occ=0.000000D+00 E= 7.936683D+00 Symmetry=e' + MO Center= -2.5D-01, 2.2D-01, 1.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 5.180012 1 C px 119 3.204420 4 H s + 59 -2.245944 2 H s 125 1.968048 4 H px + 29 -1.952942 1 C d 2 25 1.824959 1 C d -2 + 120 1.650923 4 H s 128 1.236465 4 H px + 65 1.223208 2 H px 60 -1.157114 2 H s + + Vector 119 Occ=0.000000D+00 E= 7.936683D+00 Symmetry=e' + MO Center= 2.5D-01, -2.2D-01, -7.2D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.180012 1 C py 89 3.146769 3 H s + 59 -2.403449 2 H s 25 1.952942 1 C d -2 + 96 1.940527 3 H py 29 1.824959 1 C d 2 + 90 1.621221 3 H s 66 1.278251 2 H py + 60 -1.238261 2 H s 99 1.199279 3 H py + + Vector 120 Occ=0.000000D+00 E= 7.969439D+00 Symmetry=a2' + MO Center= 1.3D-13, 3.5D-13, -7.9D-17, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.662895 1 C f -3 48 0.662895 1 C f 3 + 35 0.641044 1 C f -3 41 -0.641044 1 C f 3 + 95 -0.624940 3 H px 126 0.624940 4 H py + 80 0.550258 2 H d 2 106 0.476537 3 H d -2 + 136 -0.476537 4 H d -2 75 -0.468749 2 H d 2 + + Vector 121 Occ=0.000000D+00 E= 7.976915D+00 Symmetry=a1' + MO Center= -2.1D-12, -4.9D-13, -2.5D-18, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.411462 1 C s 59 -1.149791 2 H s + 89 -1.149791 3 H s 119 -1.149791 4 H s + 42 1.020203 1 C f -3 48 1.020203 1 C f 3 + 76 -0.660515 2 H d -2 110 0.572023 3 H d 2 + 140 -0.572023 4 H d 2 78 -0.487727 2 H d 0 + + Vector 122 Occ=0.000000D+00 E= 7.980965D+00 Symmetry=e" + MO Center= -3.3D-01, 3.7D-01, 1.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.922040 4 H d -1 137 -0.815694 4 H d -1 + 74 0.524826 2 H d 1 47 -0.502038 1 C f 2 + 72 0.502322 2 H d -1 43 -0.473465 1 C f -2 + 79 -0.470351 2 H d 1 77 -0.439277 2 H d -1 + 97 -0.416314 3 H pz 67 0.293533 2 H pz + + Vector 123 Occ=0.000000D+00 E= 7.980965D+00 Symmetry=e" + MO Center= 3.3D-01, -3.7D-01, -8.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.936995 3 H d 1 109 -0.829106 3 H d 1 + 43 0.502038 1 C f -2 72 0.496276 2 H d -1 + 47 -0.473465 1 C f 2 74 0.472414 2 H d 1 + 77 -0.445404 2 H d -1 79 -0.412455 2 H d 1 + 127 0.409830 4 H pz 67 -0.311247 2 H pz + + Vector 124 Occ=0.000000D+00 E= 8.019325D+00 Symmetry=e' + MO Center= -1.9D-01, -1.2D-01, 9.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 6.640190 4 H s 11 5.864593 1 C px + 90 -5.868204 3 H s 119 5.155509 4 H s + 12 -4.731856 1 C py 89 -4.556131 3 H s + 29 -4.348165 1 C d 2 14 3.647581 1 C px + 15 -2.943056 1 C py 125 2.829507 4 H px + + Vector 125 Occ=0.000000D+00 E= 8.019325D+00 Symmetry=e' + MO Center= 1.9D-01, 1.2D-01, -8.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 7.221725 2 H s 12 -5.864593 1 C py + 59 5.607018 2 H s 11 -4.731856 1 C px + 25 -4.348165 1 C d -2 90 -4.279422 3 H s + 15 -3.647581 1 C py 89 -3.322585 3 H s + 14 -2.943056 1 C px 120 -2.942302 4 H s + + Vector 126 Occ=0.000000D+00 E= 8.135563D+00 Symmetry=a1' + MO Center= 6.7D-13, 9.7D-13, 2.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 14.147273 1 C s 59 -3.629608 2 H s + 89 -3.629608 3 H s 119 -3.629608 4 H s + 60 -3.073959 2 H s 90 -3.073959 3 H s + 120 -3.073959 4 H s 27 -2.917981 1 C d 0 + 4 -2.530345 1 C s 7 1.779916 1 C s + + Vector 127 Occ=0.000000D+00 E= 8.261596D+00 Symmetry=e" + MO Center= 3.8D-01, 3.9D-01, -1.1D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.294493 2 H pz 77 -1.122600 2 H d -1 + 79 1.123725 2 H d 1 28 1.109825 1 C d 1 + 26 -1.085064 1 C d -1 70 0.849718 2 H pz + 139 0.797816 4 H d 1 43 -0.775391 1 C f -2 + 107 -0.768044 3 H d -1 64 -0.760098 2 H pz + + Vector 128 Occ=0.000000D+00 E= 8.261596D+00 Symmetry=e" + MO Center= -3.8D-01, -3.9D-01, -8.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 1.328428 3 H d -1 139 1.310764 4 H d 1 + 97 1.128365 3 H pz 26 1.109825 1 C d -1 + 127 -1.113762 4 H pz 28 1.085064 1 C d 1 + 47 0.775391 1 C f 2 100 0.740670 3 H pz + 130 -0.731085 4 H pz 102 -0.695587 3 H d -1 + + Vector 129 Occ=0.000000D+00 E= 8.543353D+00 Symmetry=a2" + MO Center= -3.0D-14, 2.2D-14, 4.6D-19, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.921001 1 C pz 107 -1.219853 3 H d -1 + 139 1.219853 4 H d 1 67 -1.165505 2 H pz + 97 -1.165505 3 H pz 127 -1.165505 4 H pz + 45 -0.896288 1 C f 0 77 0.892994 2 H d -1 + 79 -0.892994 2 H d 1 64 0.671657 2 H pz + + Vector 130 Occ=0.000000D+00 E= 8.613910D+00 Symmetry=a1" + MO Center= 5.1D-15, 1.2D-15, 1.0D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.938816 1 C g -3 56 -0.938816 1 C g 3 + 86 0.636414 2 H f 2 112 0.551150 3 H f -2 + 142 -0.551150 4 H f -2 104 -0.467314 3 H d 1 + 132 -0.467314 4 H d -1 72 0.342098 2 H d -1 + 74 0.342098 2 H d 1 116 -0.318207 3 H f 2 + + Vector 131 Occ=0.000000D+00 E= 8.729178D+00 Symmetry=a2' + MO Center= 2.3D-13, 1.1D-13, 1.0D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.627078 1 C f -3 48 -2.627078 1 C f 3 + 95 2.366364 3 H px 126 -2.366364 4 H py + 65 -1.732299 2 H px 66 1.732299 2 H py + 80 1.424194 2 H d 2 106 1.233388 3 H d -2 + 136 -1.233388 4 H d -2 92 -1.013326 3 H px + + Vector 132 Occ=0.000000D+00 E= 8.889570D+00 Symmetry=e' + MO Center= 1.9D-01, 5.3D-02, 1.2D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 120 2.423261 4 H s 29 -1.986110 1 C d 2 + 90 -1.791296 3 H s 34 -1.499965 1 C d 2 + 80 -1.498808 2 H d 2 106 1.228428 3 H d -2 + 65 1.100294 2 H px 95 1.099787 3 H px + 119 1.093341 4 H s 125 1.042978 4 H px + + Vector 133 Occ=0.000000D+00 E= 8.889570D+00 Symmetry=e' + MO Center= -1.9D-01, -5.3D-02, -1.9D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.433276 2 H s 25 -1.986110 1 C d -2 + 90 -1.763935 3 H s 30 -1.499965 1 C d -2 + 136 -1.185245 4 H d -2 126 -1.119061 4 H py + 59 1.097859 2 H s 66 -1.061745 2 H py + 96 -1.062252 3 H py 110 1.042001 3 H d 2 + + Vector 134 Occ=0.000000D+00 E= 9.223504D+00 Symmetry=e' + MO Center= -4.7D-02, 4.2D-02, -2.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.966904 1 C px 29 1.837248 1 C d 2 + 66 1.835767 2 H py 95 -1.805393 3 H px + 25 -1.738173 1 C d -2 125 1.362402 4 H px + 106 -1.302269 3 H d -2 80 1.209457 2 H d 2 + 122 -0.999807 4 H px 63 -0.961205 2 H py + + Vector 135 Occ=0.000000D+00 E= 9.223504D+00 Symmetry=e' + MO Center= 4.7D-02, -4.2D-02, 7.7D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 3.966904 1 C py 126 -1.856073 4 H py + 25 -1.837248 1 C d -2 65 1.822088 2 H px + 29 -1.738173 1 C d 2 136 -1.337868 4 H d -2 + 96 1.311722 3 H py 80 -1.144236 2 H d 2 + 129 -0.986046 4 H py 62 -0.969540 2 H px + + Vector 136 Occ=0.000000D+00 E= 9.545732D+00 Symmetry=a1' + MO Center= 1.3D-13, 8.2D-14, -1.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.866650 1 C s 96 -1.138929 3 H py + 125 -1.138929 4 H px 60 -1.066370 2 H s + 90 -1.066370 3 H s 120 -1.066370 4 H s + 93 0.956629 3 H py 122 0.956629 4 H px + 65 0.833754 2 H px 66 0.833754 2 H py + + Vector 137 Occ=0.000000D+00 E= 9.657287D+00 Symmetry=e" + MO Center= 2.8D-01, -2.1D-01, -7.5D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.018901 1 C d -1 97 2.337834 3 H pz + 67 -1.880789 2 H pz 107 1.388084 3 H d -1 + 52 -0.960832 1 C g -1 43 0.882595 1 C f -2 + 77 0.856182 2 H d -1 36 0.833468 1 C f -2 + 79 -0.769256 2 H d 1 94 -0.771906 3 H pz + + Vector 138 Occ=0.000000D+00 E= 9.657287D+00 Symmetry=e" + MO Center= -2.8D-01, 2.1D-01, 6.6D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 3.018901 1 C d 1 127 -2.435623 4 H pz + 67 1.613625 2 H pz 139 1.442209 4 H d 1 + 54 -0.960832 1 C g 1 47 0.882595 1 C f 2 + 40 0.833468 1 C f 2 97 0.821999 3 H pz + 124 0.804193 4 H pz 43 -0.757223 1 C f -2 + + Vector 139 Occ=0.000000D+00 E= 9.799281D+00 Symmetry=a2" + MO Center= -2.4D-13, -1.9D-13, 4.3D-19, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 3.570696 1 C pz 67 -1.572801 2 H pz + 97 -1.572801 3 H pz 127 -1.572801 4 H pz + 38 -1.203689 1 C f 0 45 -1.076784 1 C f 0 + 50 0.906143 1 C g -3 56 0.906143 1 C g 3 + 107 -0.867503 3 H d -1 139 0.867503 4 H d 1 + + Vector 140 Occ=0.000000D+00 E= 1.000842D+01 Symmetry=a2' + MO Center= -9.2D-14, -4.0D-14, -7.9D-20, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.959542 3 H px 126 -1.959542 4 H py + 42 1.761986 1 C f -3 48 -1.761986 1 C f 3 + 65 -1.434484 2 H px 66 1.434484 2 H py + 35 1.051936 1 C f -3 41 -1.051936 1 C f 3 + 80 1.040869 2 H d 2 106 0.901419 3 H d -2 + + Vector 141 Occ=0.000000D+00 E= 1.077801D+01 Symmetry=e' + MO Center= -4.5D-02, -9.9D-03, 7.0D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 5.901600 1 C py 11 3.231072 1 C px + 59 -3.233317 2 H s 60 -2.680255 2 H s + 89 2.435460 3 H s 15 2.198212 1 C py + 57 -2.189556 1 C g 4 126 -2.067562 4 H py + 90 2.018872 3 H s 95 -1.632321 3 H px + + Vector 142 Occ=0.000000D+00 E= 1.077801D+01 Symmetry=e' + MO Center= 4.5D-02, 9.9D-03, 7.3D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 5.901600 1 C px 119 3.272870 4 H s + 12 -3.231072 1 C py 120 2.713042 4 H s + 89 -2.327400 3 H s 14 2.198212 1 C px + 49 2.189556 1 C g -4 90 -1.929296 3 H s + 66 1.669275 2 H py 95 -1.285169 3 H px + + Vector 143 Occ=0.000000D+00 E= 1.101540D+01 Symmetry=e' + MO Center= -2.1D-01, -1.5D-01, -1.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 12.319343 1 C px 119 11.718971 4 H s + 89 -10.793251 3 H s 12 -10.681172 1 C py + 29 -8.529200 1 C d 2 120 8.116228 4 H s + 90 -7.475101 3 H s 125 6.645395 4 H px + 96 -6.098159 3 H py 14 4.786489 1 C px + + Vector 144 Occ=0.000000D+00 E= 1.101540D+01 Symmetry=e' + MO Center= 2.1D-01, 1.5D-01, 6.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -12.997437 2 H s 12 12.319343 1 C py + 11 10.681172 1 C px 60 -9.001658 2 H s + 25 8.529200 1 C d -2 89 7.300415 3 H s + 119 5.697022 4 H s 66 5.473162 2 H py + 65 5.418244 2 H px 90 5.056061 3 H s + + Vector 145 Occ=0.000000D+00 E= 1.293473D+01 Symmetry=a1' + MO Center= 9.9D-14, 1.0D-13, -2.1D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 18.557116 1 C s 59 -6.564050 2 H s + 89 -6.564050 3 H s 119 -6.564050 4 H s + 5 6.317146 1 C s 4 -5.618550 1 C s + 27 -4.231389 1 C d 0 60 -4.200409 2 H s + 90 -4.200409 3 H s 120 -4.200409 4 H s + + Vector 146 Occ=0.000000D+00 E= 2.834607D+01 Symmetry=a1' + MO Center= 3.3D-15, 6.3D-15, -3.8D-19, r^2= 1.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 6.033326 1 C s 3 -5.468392 1 C s + 6 -4.391585 1 C s 5 -4.215182 1 C s + 59 2.373864 2 H s 89 2.373864 3 H s + 119 2.373864 4 H s 2 2.134534 1 C s + 27 1.643023 1 C d 0 96 1.429033 3 H py + + Vector 147 Occ=0.000000D+00 E= 1.398011D+02 Symmetry=a1' + MO Center= 2.3D-16, -1.3D-16, 1.5D-20, r^2= 3.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 8.756230 1 C s 1 -7.712772 1 C s + 3 -2.546866 1 C s 4 2.556928 1 C s + 5 -1.741109 1 C s 6 -1.408664 1 C s + 59 0.867758 2 H s 89 0.867758 3 H s + 119 0.867758 4 H s 27 0.608441 1 C d 0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.999 0.897 0.897 0.975 0.999 0.994 0.994 0.934 0.934 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 21 + overlap 0.973 0.995 0.796 0.796 0.998 0.872 0.872 0.953 0.953 0.995 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 20 22 24 23 27 25 26 28 29 30 + overlap 1.000 0.879 0.896 0.896 0.880 0.966 0.966 0.999 0.745 0.745 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 33 32 34 35 37 36 38 39 41 + overlap 0.998 0.717 0.717 0.886 0.886 0.941 0.941 0.993 1.000 0.968 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 43 42 45 44 46 47 48 49 50 + overlap 0.968 0.857 0.857 0.993 0.995 1.000 0.792 0.792 0.997 0.997 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 54 53 56 55 57 58 59 60 + overlap 0.968 0.997 0.792 0.792 0.987 0.987 0.971 0.701 0.701 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 66 65 67 68 69 70 + overlap 0.999 0.997 0.997 0.981 0.888 0.888 0.955 0.955 0.998 0.980 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 0.945 0.945 0.962 0.962 1.000 0.983 0.745 0.745 1.000 0.805 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 84 83 85 82 86 87 88 89 92 + overlap 0.805 0.923 0.923 0.972 1.000 0.876 0.876 0.980 0.966 0.957 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 91 90 93 94 97 96 95 98 101 102 + overlap 0.957 1.000 0.803 0.803 0.982 0.967 0.967 0.992 0.997 0.997 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 99 100 103 105 104 106 107 110 113 112 + overlap 0.891 0.891 0.973 0.886 0.886 0.900 0.900 0.996 0.993 0.993 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 108 109 114 115 111 116 117 118 119 123 + overlap 0.958 0.958 0.970 0.970 1.000 0.961 0.970 0.886 0.886 0.995 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 122 124 125 121 120 126 127 128 129 130 + overlap 0.995 0.778 0.778 0.993 1.000 0.989 0.946 0.946 0.998 1.000 + + + alpha 131 132 133 134 135 136 137 138 139 140 + beta 131 132 133 134 135 136 138 137 139 140 + overlap 0.999 0.976 0.976 0.774 0.774 0.998 0.800 0.800 0.998 1.000 + + + alpha 141 142 143 144 145 146 147 + beta 141 142 143 144 145 146 147 + overlap 0.721 0.721 0.972 0.972 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7544 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.270063537458 -0.000000000000 0.000000000000 + -0.000000000000 6.270063537458 0.000000000000 + 0.000000000000 0.000000000000 12.540127074915 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -5.492014 -6.201309 -5.512086 6.221381 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -5.492014 -6.201309 -5.512086 6.221381 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.918350 -4.840607 -2.077743 0.000000 + + +------------------------------------------------------------ +EAF file 0: "./libxc_ch3_cf22d.aoints.0" size=2097152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 4 1 0 3 3 + data(b): 2.10e+06 5.24e+05 0.00e+00 1.57e+06 + 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 201 records with 0 large values + + + Task times cpu: 6.0s wall: 6.0s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 66 + current total bytes 0 0 + maximum total bytes 54994552 44027288 + maximum total K-bytes 54995 44028 + maximum total M-bytes 55 45 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 6.9s wall: 6.9s diff --git a/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw b/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw new file mode 100644 index 0000000000..feb1f23e2f --- /dev/null +++ b/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw @@ -0,0 +1,26 @@ +echo + +start + +geometry + O 0.000000 0.000000 0.117790 + H 0.000000 0.755453 -0.471161 + H 0.000000 -0.755453 -0.471161 +end + +basis spherical +* library def2-qzvp +end + +dft + xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1. + disp vdw 3 + grid fine + print vdw +end + +set dft:vdw_s6 1. +set dft:vdw_s8 1d-5 +set dft:vdw_sr6 1.53 +#set dft:vdw_sr8 1. +task dft \ No newline at end of file diff --git a/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out b/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out new file mode 100644 index 0000000000..ee1877f823 --- /dev/null +++ b/QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.out @@ -0,0 +1,1783 @@ + argument 1 = /data/edo/nwchem/nwchem-makemay2025//QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== +echo + +start + +geometry + O 0.000000 0.000000 0.117790 + H 0.000000 0.755453 -0.471161 + H 0.000000 -0.755453 -0.471161 +end + +basis spherical +* library def2-qzvp +end + +dft + xc mgga_c_cf22d 1. hyb_mgga_x_cf22d 1. + disp vdw 3 + grid fine + print vdw +end + +set dft:vdw_s6 1. +set dft:vdw_s8 1d-5 +set dft:vdw_sr6 1.53 +#set dft:vdw_sr8 1. +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /data/edo/nwchem/nwchem-makemay2025//bin/LINUX64/nwchem + date = Thu Aug 21 14:34:33 2025 + + compiled = Thu_Aug_21_14:31:50_2025 + source = /data/edo/nwchem/nwchem-makemay2025 + nwchem branch = 7.2.3 + nwchem revision = v7.2.0-beta1-1460-g46843b4237 + ga revision = 5.9.2 + use scalapack = T + input = /data/edo/nwchem/nwchem-makemay2025//QA/tests/libxc_h2o_cf22d/libxc_h2o_cf22d.nw + prefix = libxc_h2o_cf22d. + data base = ./libxc_h2o_cf22d.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 70872202 doubles = 540.7 Mbytes + stack = 70872205 doubles = 540.7 Mbytes + global = 40498403 doubles = 309.0 Mbytes (distinct from heap & stack) + total = 182242810 doubles = 1390.4 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.11779020 + 2 H 1.0000 -0.75545300 0.00000000 -0.47116080 + 3 H 1.0000 0.75545300 0.00000000 -0.47116080 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1891938906 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95790 + 2 Stretch 1 3 0.95790 + 3 Bend 2 1 3 104.12006 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11779020 + H -0.75545300 0.00000000 -0.47116080 + H 0.75545300 0.00000000 -0.47116080 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.81017 | 0.95790 + 3 H | 1 O | 1.81017 | 0.95790 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-qzvp on all atoms + + + luout is 6 + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.16506469E+05 0.000040 + 1 S 1.75043497E+04 0.000313 + 1 S 3.99345132E+03 0.001634 + 1 S 1.13300632E+03 0.006828 + 1 S 3.69995696E+02 0.024124 + 1 S 1.33620743E+02 0.072730 + 1 S 5.20356436E+01 0.179344 + 1 S 2.14619393E+01 0.330596 + + 2 S 8.98350513E+01 0.096469 + 2 S 2.64280108E+01 0.941175 + + 3 S 9.28228246E+00 1.000000 + + 4 S 4.09477285E+00 1.000000 + + 5 S 1.32553491E+00 1.000000 + + 6 S 5.18772308E-01 1.000000 + + 7 S 1.97726765E-01 1.000000 + + 8 P 1.91152558E+02 0.002512 + 8 P 4.52333567E+01 0.020039 + 8 P 1.43534659E+01 0.093609 + 8 P 5.24223718E+00 0.306181 + 8 P 2.07924186E+00 0.678105 + + 9 P 8.42823714E-01 1.000000 + + 10 P 3.36176949E-01 1.000000 + + 11 P 1.28639980E-01 1.000000 + + 12 D 3.77500000E+00 1.000000 + + 13 D 1.30000000E+00 1.000000 + + 14 D 4.44000000E-01 1.000000 + + 15 F 2.66600000E+00 1.000000 + + 16 F 8.59000000E-01 1.000000 + + 17 G 1.84600000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.90691690E+02 0.000708 + 1 S 2.86055320E+01 0.005468 + 1 S 6.50959430E+00 0.027967 + 1 S 1.84124550E+00 0.107645 + + 2 S 5.98537250E-01 1.000000 + + 3 S 2.13976240E-01 1.000000 + + 4 S 8.03162860E-02 1.000000 + + 5 P 2.29200000E+00 1.000000 + + 6 P 8.38000000E-01 1.000000 + + 7 P 2.92000000E-01 1.000000 + + 8 D 2.06200000E+00 1.000000 + + 9 D 6.62000000E-01 1.000000 + + 10 F 1.39700000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-qzvp 17 57 7s4p3d2f1g + H def2-qzvp 10 30 4s3p2d1f + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-qzvp 17 57 7s4p3d2f1g + H def2-qzvp 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1 44 + a2 17 + b1 33 + b2 23 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 117 + number of shells: 37 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.463 + mgga_c_cf22d 1.000 + hyb_mgga_x_cf22d 1.000 + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 7.0 590 + H 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 130 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.000010000000 + sr6 scale factor : 1.530000000000 + sr8 scale factor : 1.000000000000 + vdW contrib : -0.000000015772 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.78680694 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.950854 + 1-e energy = -121.741986 + 2-e energy = 36.601938 + HOMO = -0.480704 + LUMO = 0.046248 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 b1 + 11 a1 12 b1 13 a1 14 a2 15 b2 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + Local filesystem for scratch_dir + + Integral file = ./libxc_h2o_cf22d.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 123 Max. records in file = 1306979 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.558D+05 #integrals = 7.107D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + Local filesystem for scratch_dir + + Grid_pts file = ./libxc_h2o_cf22d.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 6969991 + + Grid integrated density: 9.999996542312 + Requested integration accuracy: 0.10E-06 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 62.62 62622106 + Stack Space remaining (MW): 70.87 70871476 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3843041195 -8.56D+01 3.93D-03 8.46D+00 1.4 + Grid integrated density: 9.999996635563 + Requested integration accuracy: 0.10E-06 + d= 0,ls=0.0,diis 2 -76.3896810862 -5.38D-03 3.00D-03 7.23D-01 1.6 + d= 0,ls=0.0,diis 3 -76.4015118270 -1.18D-02 1.28D-03 4.28D-01 1.8 + d= 0,ls=0.0,diis 4 -76.4332839379 -3.18D-02 4.33D-05 1.81D-04 2.0 + d= 0,ls=0.0,diis 5 -76.4333004870 -1.65D-05 1.59D-05 5.49D-06 2.2 + d= 0,ls=0.0,diis 6 -76.4333009605 -4.74D-07 2.15D-06 2.63D-07 2.4 + + + Total DFT energy = -76.433300960462 + One electron energy = -122.980976202799 + Coulomb energy = 46.650315520726 + Exchange-Corr. energy = -9.291834153183 + Nuclear repulsion energy = 9.189193890566 + + Dispersion correction = -0.000000015772 + + Numeric. integr. density = 10.000000093402 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.899448D+01 Symmetry=a1 + MO Center= 7.2D-18, -2.6D-20, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.583094 1 O s 3 0.368509 1 O s + 4 0.165082 1 O s 2 -0.028394 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.095288D+00 Symmetry=a1 + MO Center= 9.7D-15, 2.1D-16, -7.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.460153 1 O s 5 0.289902 1 O s + 7 0.212358 1 O s 3 -0.140432 1 O s + 1 -0.121499 1 O s 59 0.074165 2 H s + 89 0.074165 3 H s 4 -0.072211 1 O s + 13 -0.062593 1 O pz 10 -0.058107 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.873703D-01 Symmetry=b1 + MO Center= -1.4D-14, 1.5D-15, -9.4D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.287773 1 O px 11 0.269194 1 O px + 14 0.215752 1 O px 59 -0.138833 2 H s + 89 0.138833 3 H s 60 -0.135046 2 H s + 90 0.135046 3 H s 58 -0.087596 2 H s + 88 0.087596 3 H s 17 0.058687 1 O px + + Vector 4 Occ=2.000000D+00 E=-4.524529D-01 Symmetry=a1 + MO Center= 8.9D-15, -1.8D-15, 1.8D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.310456 1 O pz 13 0.290937 1 O pz + 7 0.235962 1 O s 16 0.232628 1 O pz + 6 0.188956 1 O s 19 0.140919 1 O pz + 5 0.110226 1 O s 60 -0.097229 2 H s + 90 -0.097229 3 H s 59 -0.093206 2 H s + + Vector 5 Occ=2.000000D+00 E=-3.777448D-01 Symmetry=b2 + MO Center= -6.7D-16, 2.3D-15, 7.6D-02, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.352200 1 O py 12 0.329683 1 O py + 15 0.296673 1 O py 18 0.202219 1 O py + 69 0.034300 2 H py 99 0.034300 3 H py + + Vector 6 Occ=0.000000D+00 E= 3.993388D-02 Symmetry=a1 + MO Center= -1.7D-14, 1.4D-15, -6.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.969335 1 O s 61 -0.830991 2 H s + 91 -0.830991 3 H s 16 -0.168019 1 O pz + 5 0.157395 1 O s 19 -0.112402 1 O pz + 59 -0.105537 2 H s 89 -0.105537 3 H s + 6 -0.102969 1 O s 10 -0.097373 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.002931D-01 Symmetry=b1 + MO Center= 2.3D-14, -9.9D-16, -8.0D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.110293 2 H s 91 -2.110293 3 H s + 17 0.734124 1 O px 60 -0.297093 2 H s + 90 0.297093 3 H s 14 -0.248829 1 O px + 8 0.139418 1 O px 11 0.136746 1 O px + 33 -0.094832 1 O d 1 68 -0.077556 2 H px + + Vector 8 Occ=0.000000D+00 E= 2.736449D-01 Symmetry=a1 + MO Center= 1.9D-13, -1.2D-15, 6.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.689282 1 O s 60 -3.025549 2 H s + 90 -3.025549 3 H s 19 -2.271998 1 O pz + 68 -0.690518 2 H px 98 0.690518 3 H px + 6 0.645317 1 O s 70 -0.533877 2 H pz + 100 -0.533877 3 H pz 16 -0.415006 1 O pz + + Vector 9 Occ=0.000000D+00 E= 2.997296D-01 Symmetry=b1 + MO Center= -1.5D-13, -2.3D-29, 3.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.826425 2 H s 90 -2.826425 3 H s + 17 1.879334 1 O px 14 0.994148 1 O px + 68 0.462151 2 H px 98 0.462151 3 H px + 33 0.346014 1 O d 1 59 0.292520 2 H s + 89 -0.292520 3 H s 70 0.284993 2 H pz + + Vector 10 Occ=0.000000D+00 E= 3.012223D-01 Symmetry=b2 + MO Center= -1.1D-17, -6.0D-16, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.420047 1 O py 15 -0.907407 1 O py + 9 -0.217111 1 O py 66 0.062393 2 H py + 96 0.062393 3 H py 12 -0.061422 1 O py + 31 0.049713 1 O d -1 76 0.044859 2 H d -2 + 106 -0.044859 3 H d -2 42 -0.035953 1 O f -3 + + Vector 11 Occ=0.000000D+00 E= 3.427471D-01 Symmetry=a1 + MO Center= 3.9D-16, -1.1D-15, -4.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.321531 2 H s 90 2.321531 3 H s + 7 -1.882743 1 O s 16 0.989112 1 O pz + 61 -0.907497 2 H s 91 -0.907497 3 H s + 6 -0.863152 1 O s 59 0.250355 2 H s + 89 0.250355 3 H s 13 0.225872 1 O pz + + Vector 12 Occ=0.000000D+00 E= 4.258079D-01 Symmetry=b1 + MO Center= -1.9D-14, 6.2D-30, -2.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.621054 1 O px 61 2.430305 2 H s + 91 -2.430305 3 H s 14 -0.683239 1 O px + 60 0.376789 2 H s 90 -0.376789 3 H s + 68 0.372109 2 H px 98 0.372109 3 H px + 70 0.324039 2 H pz 100 -0.324039 3 H pz + + Vector 13 Occ=0.000000D+00 E= 4.890503D-01 Symmetry=a1 + MO Center= -1.1D-15, -3.2D-16, -3.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.138310 2 H s 90 1.138310 3 H s + 16 1.025919 1 O pz 7 -1.008539 1 O s + 19 0.948259 1 O pz 70 -0.817841 2 H pz + 100 -0.817841 3 H pz 68 0.759885 2 H px + 98 -0.759885 3 H px 32 -0.505837 1 O d 0 + + Vector 14 Occ=0.000000D+00 E= 5.519358D-01 Symmetry=a2 + MO Center= 3.1D-16, -2.9D-16, -4.7D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.058758 2 H py 99 -1.058758 3 H py + 30 0.209547 1 O d -2 77 0.092581 2 H d -1 + 107 -0.092581 3 H d -1 66 -0.088394 2 H py + 96 0.088394 3 H py 76 0.085315 2 H d -2 + 106 0.085315 3 H d -2 43 -0.072378 1 O f -2 + + Vector 15 Occ=0.000000D+00 E= 6.091486D-01 Symmetry=b2 + MO Center= -1.4D-16, 7.2D-16, -2.9D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.254160 2 H py 99 1.254160 3 H py + 18 -0.887570 1 O py 15 -0.810427 1 O py + 31 0.186469 1 O d -1 76 0.150170 2 H d -2 + 106 -0.150170 3 H d -2 66 -0.093943 2 H py + 96 -0.093943 3 H py 42 -0.066466 1 O f -3 + + Vector 16 Occ=0.000000D+00 E= 6.414996D-01 Symmetry=a1 + MO Center= 3.8D-14, -3.0D-16, 8.1D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 12.779781 1 O s 60 -5.570713 2 H s + 90 -5.570713 3 H s 16 -3.540154 1 O pz + 19 -1.798524 1 O pz 68 -1.775444 2 H px + 98 1.775444 3 H px 59 -1.112640 2 H s + 89 -1.112640 3 H s 70 -1.034682 2 H pz + + Vector 17 Occ=0.000000D+00 E= 8.097416D-01 Symmetry=b1 + MO Center= -1.8D-13, -2.2D-18, -1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 3.249165 2 H s 90 -3.249165 3 H s + 14 2.742804 1 O px 17 2.073090 1 O px + 70 1.933131 2 H pz 100 -1.933131 3 H pz + 33 0.734726 1 O d 1 59 0.593332 2 H s + 89 -0.593332 3 H s 65 0.315751 2 H px + + Vector 18 Occ=0.000000D+00 E= 9.322927D-01 Symmetry=a1 + MO Center= 1.6D-13, 6.0D-17, -3.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 12.299531 1 O s 60 -7.980557 2 H s + 90 -7.980557 3 H s 6 4.403630 1 O s + 16 -3.436517 1 O pz 68 -3.005759 2 H px + 98 3.005759 3 H px 70 -2.548425 2 H pz + 100 -2.548425 3 H pz 19 -1.429699 1 O pz + + Vector 19 Occ=0.000000D+00 E= 9.583623D-01 Symmetry=b1 + MO Center= -4.8D-14, -1.1D-16, -4.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 9.324675 2 H s 90 -9.324675 3 H s + 14 6.007670 1 O px 68 3.943964 2 H px + 98 3.943964 3 H px 70 2.223193 2 H pz + 100 -2.223193 3 H pz 33 1.916776 1 O d 1 + 17 1.652042 1 O px 59 0.840770 2 H s + + Vector 20 Occ=0.000000D+00 E= 1.026384D+00 Symmetry=b1 + MO Center= 7.5D-16, 3.1D-30, -5.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.750339 1 O px 60 2.382472 2 H s + 90 -2.382472 3 H s 68 1.948042 2 H px + 98 1.948042 3 H px 70 1.593023 2 H pz + 100 -1.593023 3 H pz 61 0.868148 2 H s + 91 -0.868148 3 H s 59 0.855498 2 H s + + Vector 21 Occ=0.000000D+00 E= 1.065291D+00 Symmetry=a1 + MO Center= 4.4D-14, 2.5D-16, -5.0D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 2.698676 2 H s 90 2.698676 3 H s + 7 -2.404650 1 O s 34 -0.917828 1 O d 2 + 19 0.698459 1 O pz 6 -0.687171 1 O s + 61 -0.640851 2 H s 91 -0.640851 3 H s + 16 0.545951 1 O pz 65 0.423592 2 H px + + Vector 22 Occ=0.000000D+00 E= 1.292833D+00 Symmetry=a1 + MO Center= -2.5D-14, 4.3D-15, 3.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.051116 1 O pz 7 1.686538 1 O s + 19 -1.092052 1 O pz 6 -1.008556 1 O s + 13 -0.730531 1 O pz 34 0.676922 1 O d 2 + 65 0.322664 2 H px 95 -0.322664 3 H px + 70 -0.285840 2 H pz 100 -0.285840 3 H pz + + Vector 23 Occ=0.000000D+00 E= 1.302319D+00 Symmetry=b2 + MO Center= 1.3D-13, -1.5D-15, 2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.333092 1 O d -1 69 0.903213 2 H py + 99 0.903213 3 H py 18 -0.881492 1 O py + 12 -0.357762 1 O py 77 0.161373 2 H d -1 + 107 0.161373 3 H d -1 9 -0.089320 1 O py + 42 -0.066962 1 O f -3 26 -0.066369 1 O d -1 + + Vector 24 Occ=0.000000D+00 E= 1.321255D+00 Symmetry=a2 + MO Center= -3.0D-13, -5.6D-15, 1.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.863792 1 O d -2 69 1.074975 2 H py + 99 -1.074975 3 H py 76 0.304647 2 H d -2 + 106 0.304647 3 H d -2 43 -0.256965 1 O f -2 + 77 0.180995 2 H d -1 107 -0.180995 3 H d -1 + 66 0.138334 2 H py 96 -0.138334 3 H py + + Vector 25 Occ=0.000000D+00 E= 1.385336D+00 Symmetry=b2 + MO Center= 1.7D-13, 1.8D-13, -1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 3.135116 1 O py 12 -0.948922 1 O py + 31 -0.936702 1 O d -1 69 -0.812240 2 H py + 99 -0.812240 3 H py 18 -0.606489 1 O py + 76 -0.318033 2 H d -2 106 0.318033 3 H d -2 + 9 -0.309314 1 O py 77 -0.254064 2 H d -1 + + Vector 26 Occ=0.000000D+00 E= 1.385957D+00 Symmetry=a1 + MO Center= -1.1D-13, -1.8D-13, -8.8D-03, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.295329 1 O d 0 16 -1.369930 1 O pz + 70 1.172753 2 H pz 100 1.172753 3 H pz + 34 -0.937923 1 O d 2 6 -0.894301 1 O s + 7 0.786398 1 O s 19 -0.764841 1 O pz + 68 -0.663147 2 H px 98 0.663147 3 H px + + Vector 27 Occ=0.000000D+00 E= 1.439949D+00 Symmetry=b1 + MO Center= 1.3D-13, 3.9D-15, 2.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.314188 1 O px 60 1.728549 2 H s + 90 -1.728549 3 H s 17 -1.515182 1 O px + 61 -1.341720 2 H s 91 1.341720 3 H s + 11 -0.934407 1 O px 70 0.636860 2 H pz + 100 -0.636860 3 H pz 59 0.558546 2 H s + + Vector 28 Occ=0.000000D+00 E= 1.802920D+00 Symmetry=a1 + MO Center= -2.8D-15, -1.1D-15, 1.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 16.007490 1 O s 60 -7.541489 2 H s + 90 -7.541489 3 H s 16 -7.420048 1 O pz + 59 -3.529821 2 H s 89 -3.529821 3 H s + 6 3.482870 1 O s 68 -2.892751 2 H px + 98 2.892751 3 H px 34 2.576746 1 O d 2 + + Vector 29 Occ=0.000000D+00 E= 1.895170D+00 Symmetry=b2 + MO Center= 2.0D-14, 4.3D-17, -3.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.911044 1 O d -1 76 0.635216 2 H d -2 + 106 -0.635216 3 H d -2 69 0.480311 2 H py + 99 0.480311 3 H py 77 -0.463984 2 H d -1 + 107 -0.463984 3 H d -1 15 -0.402492 1 O py + 18 -0.246313 1 O py 66 -0.098304 2 H py + + Vector 30 Occ=0.000000D+00 E= 1.998487D+00 Symmetry=a1 + MO Center= -1.8D-13, 1.4D-16, -3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.971726 1 O d 0 60 -0.962389 2 H s + 90 -0.962389 3 H s 6 0.925374 1 O s + 79 0.650407 2 H d 1 109 -0.650407 3 H d 1 + 16 0.624452 1 O pz 59 0.605427 2 H s + 89 0.605427 3 H s 80 0.539939 2 H d 2 + + Vector 31 Occ=0.000000D+00 E= 2.015105D+00 Symmetry=b1 + MO Center= 2.3D-13, 3.5D-16, -2.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 9.979410 1 O px 60 6.446151 2 H s + 90 -6.446151 3 H s 59 4.344752 2 H s + 89 -4.344752 3 H s 33 4.145742 1 O d 1 + 70 2.468959 2 H pz 100 -2.468959 3 H pz + 68 2.400035 2 H px 98 2.400035 3 H px + + Vector 32 Occ=0.000000D+00 E= 2.104427D+00 Symmetry=a2 + MO Center= 3.5D-15, 5.8D-16, -5.3D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.777143 2 H py 69 -0.780674 2 H py + 96 -0.777143 3 H py 99 0.780674 3 H py + 77 -0.537422 2 H d -1 107 0.537422 3 H d -1 + 30 -0.294125 1 O d -2 43 0.197685 1 O f -2 + 25 -0.148171 1 O d -2 63 -0.087485 2 H py + + Vector 33 Occ=0.000000D+00 E= 2.286984D+00 Symmetry=b1 + MO Center= 3.2D-14, -2.5D-16, -2.5D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 5.294005 1 O px 33 3.280602 1 O d 1 + 60 3.271899 2 H s 90 -3.271899 3 H s + 59 3.205349 2 H s 89 -3.205349 3 H s + 68 1.449717 2 H px 98 1.449717 3 H px + 70 1.220401 2 H pz 100 -1.220401 3 H pz + + Vector 34 Occ=0.000000D+00 E= 2.295745D+00 Symmetry=b2 + MO Center= -6.7D-15, 3.1D-16, -4.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.025549 2 H py 99 1.025549 3 H py + 66 -0.871975 2 H py 96 -0.871975 3 H py + 18 -0.512179 1 O py 77 0.505342 2 H d -1 + 107 0.505342 3 H d -1 15 -0.422624 1 O py + 12 -0.337506 1 O py 76 0.325845 2 H d -2 + + Vector 35 Occ=0.000000D+00 E= 2.333673D+00 Symmetry=b1 + MO Center= 1.4D-12, 8.5D-16, -4.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.107709 1 O px 60 2.865434 2 H s + 90 -2.865434 3 H s 68 2.477920 2 H px + 98 2.477920 3 H px 59 1.324727 2 H s + 89 -1.324727 3 H s 33 1.263042 1 O d 1 + 67 0.822161 2 H pz 97 -0.822161 3 H pz + + Vector 36 Occ=0.000000D+00 E= 2.344349D+00 Symmetry=a1 + MO Center= -1.4D-12, -5.7D-17, -4.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 4.093118 1 O s 6 3.384177 1 O s + 60 -2.658317 2 H s 90 -2.658317 3 H s + 70 -1.744251 2 H pz 100 -1.744251 3 H pz + 16 -0.903399 1 O pz 68 -0.877721 2 H px + 98 0.877721 3 H px 79 0.867097 2 H d 1 + + Vector 37 Occ=0.000000D+00 E= 2.427780D+00 Symmetry=a2 + MO Center= -1.9D-14, -6.1D-16, -3.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.772828 2 H d -2 106 0.772828 3 H d -2 + 66 -0.503349 2 H py 96 0.503349 3 H py + 69 0.475431 2 H py 99 -0.475431 3 H py + 77 -0.387462 2 H d -1 107 0.387462 3 H d -1 + 30 -0.343485 1 O d -2 43 -0.190657 1 O f -2 + + Vector 38 Occ=0.000000D+00 E= 2.540304D+00 Symmetry=a1 + MO Center= -2.8D-13, -1.0D-15, -5.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.008799 1 O s 7 4.532088 1 O s + 60 -3.632070 2 H s 90 -3.632070 3 H s + 68 -2.346170 2 H px 98 2.346170 3 H px + 16 -1.603882 1 O pz 70 -1.360917 2 H pz + 100 -1.360917 3 H pz 13 -1.045343 1 O pz + + Vector 39 Occ=0.000000D+00 E= 2.586314D+00 Symmetry=b1 + MO Center= 1.7D-13, -1.3D-15, -4.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.047276 1 O d 1 60 -1.593237 2 H s + 90 1.593237 3 H s 59 1.517676 2 H s + 89 -1.517676 3 H s 70 -1.407342 2 H pz + 100 1.407342 3 H pz 14 1.231900 1 O px + 68 -1.179566 2 H px 98 -1.179566 3 H px + + Vector 40 Occ=0.000000D+00 E= 2.667209D+00 Symmetry=a2 + MO Center= -1.7D-12, 1.8D-15, -3.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.257074 1 O d -2 77 1.152807 2 H d -1 + 107 -1.152807 3 H d -1 76 1.107789 2 H d -2 + 106 1.107789 3 H d -2 69 1.063088 2 H py + 99 -1.063088 3 H py 66 0.780834 2 H py + 96 -0.780834 3 H py 43 -0.436329 1 O f -2 + + Vector 41 Occ=0.000000D+00 E= 2.685481D+00 Symmetry=b2 + MO Center= 1.7D-12, 2.6D-16, -3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.397671 1 O py 31 -1.597945 1 O d -1 + 76 -1.178937 2 H d -2 106 1.178937 3 H d -2 + 69 -0.931126 2 H py 99 -0.931126 3 H py + 77 -0.835009 2 H d -1 107 -0.835009 3 H d -1 + 66 -0.771663 2 H py 96 -0.771663 3 H py + + Vector 42 Occ=0.000000D+00 E= 2.860863D+00 Symmetry=a1 + MO Center= -1.2D-14, 3.6D-16, -1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.337946 1 O s 32 -2.652914 1 O d 0 + 34 2.134819 1 O d 2 16 1.836568 1 O pz + 67 -1.579736 2 H pz 97 -1.579736 3 H pz + 78 -1.409270 2 H d 0 108 -1.409270 3 H d 0 + 70 -1.161021 2 H pz 100 -1.161021 3 H pz + + Vector 43 Occ=0.000000D+00 E= 2.935291D+00 Symmetry=b1 + MO Center= -2.9D-13, -2.3D-16, -3.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 5.165083 2 H s 90 -5.165083 3 H s + 11 2.580594 1 O px 68 2.362515 2 H px + 98 2.362515 3 H px 14 1.891312 1 O px + 65 1.529153 2 H px 95 1.529153 3 H px + 80 1.337889 2 H d 2 110 -1.337889 3 H d 2 + + Vector 44 Occ=0.000000D+00 E= 3.101243D+00 Symmetry=a1 + MO Center= 2.9D-13, -1.7D-16, -3.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.898060 1 O s 7 6.857908 1 O s + 60 -5.396635 2 H s 90 -5.396635 3 H s + 16 -3.970733 1 O pz 59 -2.314513 2 H s + 89 -2.314513 3 H s 65 -2.081941 2 H px + 95 2.081941 3 H px 68 -1.999580 2 H px + + Vector 45 Occ=0.000000D+00 E= 3.151673D+00 Symmetry=b1 + MO Center= 1.1D-14, 9.9D-18, -4.4D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.822751 1 O px 59 2.259016 2 H s + 89 -2.259016 3 H s 33 1.567154 1 O d 1 + 60 1.491731 2 H s 90 -1.491731 3 H s + 70 1.235744 2 H pz 100 -1.235744 3 H pz + 67 1.063821 2 H pz 97 -1.063821 3 H pz + + Vector 46 Occ=0.000000D+00 E= 3.232305D+00 Symmetry=a1 + MO Center= 2.1D-14, 8.4D-17, -8.2D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 3.643594 1 O s 5 1.890985 1 O s + 60 -1.476815 2 H s 90 -1.476815 3 H s + 59 -1.227786 2 H s 89 -1.227786 3 H s + 16 -0.993081 1 O pz 47 -0.874354 1 O f 2 + 13 -0.754830 1 O pz 68 -0.675523 2 H px + + Vector 47 Occ=0.000000D+00 E= 3.676235D+00 Symmetry=b2 + MO Center= 1.1D-14, -1.0D-16, -1.2D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.866619 1 O f -3 44 -0.728077 1 O f -1 + 26 0.506372 1 O d -1 77 -0.413562 2 H d -1 + 107 -0.413562 3 H d -1 15 0.355919 1 O py + 31 -0.356467 1 O d -1 69 -0.275221 2 H py + 99 -0.275221 3 H py 76 0.182724 2 H d -2 + + Vector 48 Occ=0.000000D+00 E= 3.775900D+00 Symmetry=a2 + MO Center= 1.8D-14, -3.2D-16, 1.7D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.730642 1 O d -2 43 -1.147724 1 O f -2 + 25 -0.826776 1 O d -2 66 0.690449 2 H py + 96 -0.690449 3 H py 69 0.536960 2 H py + 99 -0.536960 3 H py 76 0.298698 2 H d -2 + 106 0.298698 3 H d -2 77 0.284374 2 H d -1 + + Vector 49 Occ=0.000000D+00 E= 3.820928D+00 Symmetry=a1 + MO Center= 1.4D-14, -5.5D-17, 5.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.969920 1 O s 32 -1.729816 1 O d 0 + 45 1.313641 1 O f 0 60 -1.270877 2 H s + 90 -1.270877 3 H s 34 1.262658 1 O d 2 + 6 1.079698 1 O s 70 -0.948897 2 H pz + 100 -0.948897 3 H pz 59 -0.881884 2 H s + + Vector 50 Occ=0.000000D+00 E= 3.835939D+00 Symmetry=b2 + MO Center= -2.0D-16, -3.6D-16, 1.2D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -1.831601 1 O d -1 15 1.793785 1 O py + 44 1.060082 1 O f -1 66 -0.790008 2 H py + 96 -0.790008 3 H py 76 -0.738786 2 H d -2 + 106 0.738786 3 H d -2 69 -0.722695 2 H py + 99 -0.722695 3 H py 26 0.675565 1 O d -1 + + Vector 51 Occ=0.000000D+00 E= 4.015439D+00 Symmetry=b1 + MO Center= 8.0D-14, 8.5D-16, 1.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 7.288248 1 O px 59 3.671157 2 H s + 89 -3.671157 3 H s 33 2.550807 1 O d 1 + 60 2.556640 2 H s 90 -2.556640 3 H s + 48 -1.632592 1 O f 3 67 1.366374 2 H pz + 97 -1.366374 3 H pz 70 1.039931 2 H pz + + Vector 52 Occ=0.000000D+00 E= 4.033640D+00 Symmetry=a1 + MO Center= -2.5D-14, 4.7D-16, 1.6D-01, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.451847 1 O s 7 -1.522217 1 O s + 27 1.125005 1 O d 0 16 -0.990450 1 O pz + 5 -0.976025 1 O s 65 -0.727572 2 H px + 95 0.727572 3 H px 19 0.646693 1 O pz + 29 0.512556 1 O d 2 59 -0.465066 2 H s + + Vector 53 Occ=0.000000D+00 E= 4.172804D+00 Symmetry=b2 + MO Center= -4.1D-14, -2.7D-15, 8.7D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.437711 1 O py 42 1.247489 1 O f -3 + 66 -1.125836 2 H py 96 -1.125836 3 H py + 26 -0.920615 1 O d -1 76 -0.707468 2 H d -2 + 106 0.707468 3 H d -2 31 -0.687576 1 O d -1 + 77 -0.670777 2 H d -1 107 -0.670777 3 H d -1 + + Vector 54 Occ=0.000000D+00 E= 4.199119D+00 Symmetry=a1 + MO Center= -2.0D-13, 3.1D-15, 1.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 8.565873 1 O s 6 6.390574 1 O s + 16 -6.391095 1 O pz 59 -4.613047 2 H s + 89 -4.613047 3 H s 5 -3.935945 1 O s + 60 -3.541396 2 H s 90 -3.541396 3 H s + 34 2.386004 1 O d 2 47 -1.554993 1 O f 2 + + Vector 55 Occ=0.000000D+00 E= 4.358218D+00 Symmetry=b1 + MO Center= 9.3D-14, -1.9D-16, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 6.169673 1 O px 33 4.448812 1 O d 1 + 59 4.439762 2 H s 89 -4.439762 3 H s + 60 2.264903 2 H s 90 -2.264903 3 H s + 46 -1.514383 1 O f 1 28 -1.012710 1 O d 1 + 68 0.967031 2 H px 98 0.967031 3 H px + + Vector 56 Occ=0.000000D+00 E= 4.570338D+00 Symmetry=a2 + MO Center= 3.3D-14, 2.4D-16, -7.5D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -1.755425 1 O f -2 30 1.744042 1 O d -2 + 66 1.491402 2 H py 96 -1.491402 3 H py + 76 1.048735 2 H d -2 106 1.048735 3 H d -2 + 25 0.879399 1 O d -2 77 0.827861 2 H d -1 + 107 -0.827861 3 H d -1 69 0.615144 2 H py + + Vector 57 Occ=0.000000D+00 E= 4.709519D+00 Symmetry=a1 + MO Center= 4.4D-13, 2.2D-17, 2.7D-02, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.213999 1 O s 7 5.009712 1 O s + 59 -3.256885 2 H s 89 -3.256885 3 H s + 60 -2.809521 2 H s 90 -2.809521 3 H s + 16 -2.652874 1 O pz 5 -2.590510 1 O s + 34 1.890125 1 O d 2 67 -1.899087 2 H pz + + Vector 58 Occ=0.000000D+00 E= 4.749574D+00 Symmetry=b1 + MO Center= -4.4D-13, -2.6D-17, 2.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.939501 1 O px 59 3.098337 2 H s + 89 -3.098337 3 H s 33 2.605574 1 O d 1 + 60 2.473139 2 H s 90 -2.473139 3 H s + 46 -2.107160 1 O f 1 65 1.804240 2 H px + 95 1.804240 3 H px 68 1.406411 2 H px + + Vector 59 Occ=0.000000D+00 E= 5.179362D+00 Symmetry=b2 + MO Center= 1.6D-14, -7.7D-17, -3.9D-04, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.046725 1 O py 9 -1.278430 1 O py + 31 -0.692465 1 O d -1 66 -0.490592 2 H py + 96 -0.490592 3 H py 76 -0.479828 2 H d -2 + 106 0.479828 3 H d -2 42 0.465682 1 O f -3 + 18 0.356195 1 O py 77 -0.337891 2 H d -1 + + Vector 60 Occ=0.000000D+00 E= 5.238474D+00 Symmetry=b1 + MO Center= -4.6D-14, 4.0D-17, -3.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -2.356019 1 O px 11 2.232068 1 O px + 65 1.086418 2 H px 95 1.086418 3 H px + 60 -0.752830 2 H s 90 0.752830 3 H s + 8 -0.748921 1 O px 58 0.719199 2 H s + 88 -0.719199 3 H s 28 0.674538 1 O d 1 + + Vector 61 Occ=0.000000D+00 E= 5.263460D+00 Symmetry=a1 + MO Center= 2.7D-14, 6.4D-18, -3.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.714613 1 O s 13 1.435413 1 O pz + 16 -1.203933 1 O pz 6 -1.171315 1 O s + 67 0.854401 2 H pz 97 0.854401 3 H pz + 58 0.663063 2 H s 88 0.663063 3 H s + 68 -0.551239 2 H px 98 0.551239 3 H px + + Vector 62 Occ=0.000000D+00 E= 5.667138D+00 Symmetry=b2 + MO Center= 4.5D-14, 1.3D-17, -3.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.464666 2 H f -3 111 0.464666 3 H f -3 + 82 -0.417349 2 H f -2 112 0.417349 3 H f -2 + 44 -0.369366 1 O f -1 66 0.348869 2 H py + 96 0.348869 3 H py 15 -0.335092 1 O py + 31 0.309965 1 O d -1 12 -0.299276 1 O py + + Vector 63 Occ=0.000000D+00 E= 5.823628D+00 Symmetry=a1 + MO Center= 6.9D-14, 8.9D-18, -3.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.521192 1 O s 13 -1.060099 1 O pz + 67 -0.799706 2 H pz 97 -0.799706 3 H pz + 59 -0.720846 2 H s 89 -0.720846 3 H s + 34 0.698257 1 O d 2 5 -0.661479 1 O s + 65 -0.663049 2 H px 95 0.663049 3 H px + + Vector 64 Occ=0.000000D+00 E= 5.942149D+00 Symmetry=a2 + MO Center= -3.4D-14, -1.8D-17, -4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.582932 2 H f -1 113 -0.582932 3 H f -1 + 43 0.525243 1 O f -2 30 -0.408128 1 O d -2 + 66 -0.377639 2 H py 96 0.377639 3 H py + 82 -0.370887 2 H f -2 112 -0.370887 3 H f -2 + 76 -0.206493 2 H d -2 106 -0.206493 3 H d -2 + + Vector 65 Occ=0.000000D+00 E= 6.026890D+00 Symmetry=b1 + MO Center= -3.7D-14, -8.0D-17, -4.8D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.758429 1 O px 59 0.554677 2 H s + 89 -0.554677 3 H s 33 0.514981 1 O d 1 + 86 0.466178 2 H f 2 116 -0.466178 3 H f 2 + 11 0.426880 1 O px 65 0.413031 2 H px + 95 0.413031 3 H px 87 0.330383 2 H f 3 + + Vector 66 Occ=0.000000D+00 E= 6.347640D+00 Symmetry=a2 + MO Center= 1.5D-16, -3.1D-17, -4.3D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.534526 2 H f -3 111 -0.534526 3 H f -3 + 83 -0.310179 2 H f -1 113 0.310179 3 H f -1 + 82 -0.266618 2 H f -2 112 -0.266618 3 H f -2 + 71 0.208628 2 H d -2 101 0.208628 3 H d -2 + 66 -0.187359 2 H py 96 0.187359 3 H py + + Vector 67 Occ=0.000000D+00 E= 6.469036D+00 Symmetry=a1 + MO Center= -4.4D-15, -6.6D-17, -3.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.191389 1 O s 32 -1.303144 1 O d 0 + 59 -1.278464 2 H s 89 -1.278464 3 H s + 67 -1.152265 2 H pz 97 -1.152265 3 H pz + 45 1.127103 1 O f 0 13 -0.867902 1 O pz + 34 0.779190 1 O d 2 7 0.638921 1 O s + + Vector 68 Occ=0.000000D+00 E= 6.639916D+00 Symmetry=b1 + MO Center= -3.1D-14, -5.7D-16, -3.8D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.554480 1 O f 3 87 0.471566 2 H f 3 + 117 0.471566 3 H f 3 67 -0.438998 2 H pz + 97 0.438998 3 H pz 14 -0.436004 1 O px + 62 -0.406204 2 H px 92 -0.406204 3 H px + 65 0.388886 2 H px 95 0.388886 3 H px + + Vector 69 Occ=0.000000D+00 E= 6.952260D+00 Symmetry=b1 + MO Center= 3.8D-13, 3.3D-15, -3.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.946790 1 O px 59 3.827809 2 H s + 89 -3.827809 3 H s 60 3.068788 2 H s + 90 -3.068788 3 H s 33 2.846148 1 O d 1 + 68 1.720040 2 H px 98 1.720040 3 H px + 65 1.332278 2 H px 95 1.332278 3 H px + + Vector 70 Occ=0.000000D+00 E= 6.957989D+00 Symmetry=a2 + MO Center= -4.9D-15, -2.9D-15, -4.1D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 0.841691 2 H py 93 -0.841691 3 H py + 25 0.666171 1 O d -2 69 0.508786 2 H py + 99 -0.508786 3 H py 82 0.488280 2 H f -2 + 112 0.488280 3 H f -2 66 -0.478063 2 H py + 96 0.478063 3 H py 43 -0.382242 1 O f -2 + + Vector 71 Occ=0.000000D+00 E= 6.999627D+00 Symmetry=b2 + MO Center= -7.2D-15, -3.8D-17, -2.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.777251 2 H f -1 113 0.777251 3 H f -1 + 44 0.723449 1 O f -1 42 -0.686106 1 O f -3 + 31 -0.419878 1 O d -1 77 0.328368 2 H d -1 + 107 0.328368 3 H d -1 12 -0.311423 1 O py + 81 -0.279409 2 H f -3 111 -0.279409 3 H f -3 + + Vector 72 Occ=0.000000D+00 E= 7.037445D+00 Symmetry=a1 + MO Center= -5.3D-13, -6.6D-17, -5.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.894751 1 O s 7 5.612353 1 O s + 59 -3.885454 2 H s 89 -3.885454 3 H s + 60 -3.104664 2 H s 90 -3.104664 3 H s + 16 -2.490841 1 O pz 13 -2.342876 1 O pz + 68 -1.761287 2 H px 98 1.761287 3 H px + + Vector 73 Occ=0.000000D+00 E= 7.056035D+00 Symmetry=b2 + MO Center= -1.0D-14, 1.8D-16, -4.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 -0.870100 2 H py 93 -0.870100 3 H py + 12 0.847650 1 O py 66 0.708347 2 H py + 96 0.708347 3 H py 69 -0.466677 2 H py + 99 -0.466677 3 H py 26 -0.446883 1 O d -1 + 81 -0.405105 2 H f -3 111 -0.405105 3 H f -3 + + Vector 74 Occ=0.000000D+00 E= 7.157544D+00 Symmetry=b1 + MO Center= 9.9D-13, 7.6D-17, -4.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 4.347676 1 O px 59 4.318706 2 H s + 89 -4.318706 3 H s 11 3.773251 1 O px + 60 3.749006 2 H s 90 -3.749006 3 H s + 70 1.910317 2 H pz 100 -1.910317 3 H pz + 68 1.822308 2 H px 98 1.822308 3 H px + + Vector 75 Occ=0.000000D+00 E= 7.203485D+00 Symmetry=a1 + MO Center= -1.1D-12, -3.4D-17, -3.5D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.904594 1 O s 7 4.461000 1 O s + 59 -3.459230 2 H s 89 -3.459230 3 H s + 16 -3.226822 1 O pz 5 -2.601425 1 O s + 60 -2.353154 2 H s 90 -2.353154 3 H s + 65 -1.915845 2 H px 95 1.915845 3 H px + + Vector 76 Occ=0.000000D+00 E= 7.301441D+00 Symmetry=a1 + MO Center= -5.6D-13, -7.0D-17, -3.9D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.445534 1 O s 7 5.543591 1 O s + 59 -3.670192 2 H s 89 -3.670192 3 H s + 60 -3.338717 2 H s 90 -3.338717 3 H s + 13 -2.865638 1 O pz 16 -2.829258 1 O pz + 5 -2.433953 1 O s 67 -1.885481 2 H pz + + Vector 77 Occ=0.000000D+00 E= 7.336993D+00 Symmetry=b1 + MO Center= 7.6D-13, 4.5D-17, -5.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.062459 1 O px 68 -1.024871 2 H px + 98 -1.024871 3 H px 28 -0.915054 1 O d 1 + 80 -0.830702 2 H d 2 110 0.830702 3 H d 2 + 78 0.805176 2 H d 0 108 -0.805176 3 H d 0 + 46 0.719299 1 O f 1 60 -0.610881 2 H s + + Vector 78 Occ=0.000000D+00 E= 7.561169D+00 Symmetry=b2 + MO Center= -2.2D-14, -1.1D-17, -4.9D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.748804 2 H d -1 102 0.748804 3 H d -1 + 77 -0.711057 2 H d -1 107 -0.711057 3 H d -1 + 12 0.664954 1 O py 15 0.605374 1 O py + 69 -0.352939 2 H py 99 -0.352939 3 H py + 82 -0.311383 2 H f -2 112 0.311383 3 H f -2 + + Vector 79 Occ=0.000000D+00 E= 7.628834D+00 Symmetry=b2 + MO Center= -3.3D-13, 5.1D-18, -5.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.424736 1 O py 12 1.107688 1 O py + 76 -1.097902 2 H d -2 106 1.097902 3 H d -2 + 31 -1.028457 1 O d -1 66 -0.862303 2 H py + 96 -0.862303 3 H py 71 0.691494 2 H d -2 + 101 -0.691494 3 H d -2 69 -0.589100 2 H py + + Vector 80 Occ=0.000000D+00 E= 7.712357D+00 Symmetry=a2 + MO Center= 3.8D-13, 2.0D-15, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.218979 1 O d -2 76 0.976205 2 H d -2 + 106 0.976205 3 H d -2 66 0.913501 2 H py + 96 -0.913501 3 H py 77 0.883856 2 H d -1 + 107 -0.883856 3 H d -1 25 0.625272 1 O d -2 + 69 0.589864 2 H py 99 -0.589864 3 H py + + Vector 81 Occ=0.000000D+00 E= 7.746694D+00 Symmetry=b1 + MO Center= 1.2D-12, -2.2D-15, -4.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.708389 1 O px 60 1.655950 2 H s + 90 -1.655950 3 H s 14 1.130055 1 O px + 59 1.101739 2 H s 89 -1.101739 3 H s + 68 0.914710 2 H px 98 0.914710 3 H px + 67 0.828947 2 H pz 97 -0.828947 3 H pz + + Vector 82 Occ=0.000000D+00 E= 7.759840D+00 Symmetry=a1 + MO Center= -1.1D-12, -2.4D-17, -4.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.052702 1 O pz 7 0.871897 1 O s + 27 -0.692183 1 O d 0 80 0.618535 2 H d 2 + 110 0.618535 3 H d 2 75 -0.546857 2 H d 2 + 105 -0.546857 3 H d 2 60 -0.393166 2 H s + 90 -0.393166 3 H s 85 0.377485 2 H f 1 + + Vector 83 Occ=0.000000D+00 E= 7.893194D+00 Symmetry=a2 + MO Center= -2.1D-14, -1.9D-17, -4.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.635840 2 H d -1 102 -0.635840 3 H d -1 + 76 0.566052 2 H d -2 106 0.566052 3 H d -2 + 71 -0.536436 2 H d -2 101 -0.536436 3 H d -2 + 81 0.348593 2 H f -3 111 -0.348593 3 H f -3 + 77 -0.345527 2 H d -1 107 0.345527 3 H d -1 + + Vector 84 Occ=0.000000D+00 E= 7.903130D+00 Symmetry=a1 + MO Center= 2.0D-14, 4.2D-17, -4.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.301389 1 O pz 7 -2.015795 1 O s + 6 -2.001791 1 O s 32 -1.578802 1 O d 0 + 13 1.502304 1 O pz 65 1.392973 2 H px + 95 -1.392973 3 H px 60 1.276645 2 H s + 90 1.276645 3 H s 78 -1.255457 2 H d 0 + + Vector 85 Occ=0.000000D+00 E= 8.193269D+00 Symmetry=b1 + MO Center= 1.7D-13, -7.9D-17, -3.5D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.223805 1 O px 59 2.196180 2 H s + 89 -2.196180 3 H s 11 1.525757 1 O px + 65 1.352946 2 H px 95 1.352946 3 H px + 60 1.280481 2 H s 90 -1.280481 3 H s + 79 -1.106192 2 H d 1 109 -1.106192 3 H d 1 + + Vector 86 Occ=0.000000D+00 E= 8.325673D+00 Symmetry=a1 + MO Center= -1.7D-13, -3.1D-17, -2.6D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 2.070741 1 O s 6 1.933491 1 O s + 60 -1.341082 2 H s 90 -1.341082 3 H s + 79 1.002049 2 H d 1 109 -1.002049 3 H d 1 + 65 -0.960058 2 H px 95 0.960058 3 H px + 13 -0.872359 1 O pz 7 0.704449 1 O s + + Vector 87 Occ=0.000000D+00 E= 8.422403D+00 Symmetry=a2 + MO Center= -3.3D-13, -1.4D-16, -2.7D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 1.842081 2 H py 96 -1.842081 3 H py + 30 1.300893 1 O d -2 43 -1.220190 1 O f -2 + 25 1.112877 1 O d -2 63 -0.882043 2 H py + 93 0.882043 3 H py 76 0.747066 2 H d -2 + 106 0.747066 3 H d -2 77 0.694942 2 H d -1 + + Vector 88 Occ=0.000000D+00 E= 8.569868D+00 Symmetry=b1 + MO Center= -9.7D-14, -3.4D-17, -3.3D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.060647 1 O px 67 1.977997 2 H pz + 97 -1.977997 3 H pz 46 1.562124 1 O f 1 + 33 -0.989022 1 O d 1 64 -0.911202 2 H pz + 94 0.911202 3 H pz 60 0.904297 2 H s + 90 -0.904297 3 H s 79 -0.856819 2 H d 1 + + Vector 89 Occ=0.000000D+00 E= 8.606358D+00 Symmetry=b2 + MO Center= 3.3D-13, 6.0D-17, -3.1D-01, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.985486 1 O py 66 -1.817826 2 H py + 96 -1.817826 3 H py 15 1.206471 1 O py + 31 -1.015597 1 O d -1 42 0.956089 1 O f -3 + 63 0.888750 2 H py 93 0.888750 3 H py + 76 -0.879324 2 H d -2 106 0.879324 3 H d -2 + + Vector 90 Occ=0.000000D+00 E= 8.842777D+00 Symmetry=a1 + MO Center= -3.1D-14, -2.6D-17, -1.8D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.744417 1 O s 67 -1.537032 2 H pz + 97 -1.537032 3 H pz 32 -1.106430 1 O d 0 + 29 0.800395 1 O d 2 27 -0.786542 1 O d 0 + 34 0.776652 1 O d 2 59 -0.717888 2 H s + 89 -0.717888 3 H s 78 -0.660404 2 H d 0 + + Vector 91 Occ=0.000000D+00 E= 8.912420D+00 Symmetry=b1 + MO Center= 8.9D-14, -1.2D-17, -4.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.732908 2 H px 95 1.732908 3 H px + 14 -1.374560 1 O px 80 1.318950 2 H d 2 + 110 -1.318950 3 H d 2 60 1.020160 2 H s + 90 -1.020160 3 H s 62 -0.942730 2 H px + 92 -0.942730 3 H px 78 -0.866563 2 H d 0 + + Vector 92 Occ=0.000000D+00 E= 9.611869D+00 Symmetry=a1 + MO Center= -1.3D-14, 2.1D-17, -1.5D-03, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 6.982907 1 O s 59 -3.667471 2 H s + 89 -3.667471 3 H s 7 3.466412 1 O s + 16 -1.967067 1 O pz 67 -1.940551 2 H pz + 97 -1.940551 3 H pz 13 -1.921506 1 O pz + 60 -1.764300 2 H s 90 -1.764300 3 H s + + Vector 93 Occ=0.000000D+00 E= 9.639626D+00 Symmetry=b2 + MO Center= -1.1D-15, 3.5D-17, -6.1D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.976700 1 O g -1 44 -0.488571 1 O f -1 + 31 0.480629 1 O d -1 81 0.380054 2 H f -3 + 111 0.380054 3 H f -3 66 0.302656 2 H py + 96 0.302656 3 H py 12 -0.293754 1 O py + 71 0.267763 2 H d -2 101 -0.267763 3 H d -2 + + Vector 94 Occ=0.000000D+00 E= 1.000578D+01 Symmetry=a1 + MO Center= -4.1D-15, 7.7D-17, -1.6D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.819155 1 O s 7 4.352929 1 O s + 59 -3.450548 2 H s 89 -3.450548 3 H s + 16 -3.029624 1 O pz 13 -2.245484 1 O pz + 60 -2.014731 2 H s 90 -2.014731 3 H s + 5 -1.845408 1 O s 65 -1.736081 2 H px + + Vector 95 Occ=0.000000D+00 E= 1.004542D+01 Symmetry=a2 + MO Center= -3.3D-15, 1.3D-16, 8.6D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.048693 1 O g -4 30 0.696484 1 O d -2 + 43 -0.464512 1 O f -2 66 0.425751 2 H py + 96 -0.425751 3 H py 72 0.318819 2 H d -1 + 102 -0.318819 3 H d -1 83 0.311292 2 H f -1 + 113 -0.311292 3 H f -1 20 0.307044 1 O d -2 + + Vector 96 Occ=0.000000D+00 E= 1.045495D+01 Symmetry=a1 + MO Center= 1.4D-14, -1.7D-16, -2.9D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.938532 1 O s 59 -5.603146 2 H s + 89 -5.603146 3 H s 7 4.975828 1 O s + 13 -3.998810 1 O pz 16 -3.713345 1 O pz + 65 -3.271308 2 H px 95 3.271308 3 H px + 60 -2.834235 2 H s 90 -2.834235 3 H s + + Vector 97 Occ=0.000000D+00 E= 1.046086D+01 Symmetry=b1 + MO Center= -1.2D-13, -4.5D-17, 6.6D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 3.671977 1 O px 59 3.397853 2 H s + 89 -3.397853 3 H s 33 2.324852 1 O d 1 + 11 1.778623 1 O px 60 1.150958 2 H s + 90 -1.150958 3 H s 56 0.951664 1 O g 3 + 48 -0.904273 1 O f 3 65 0.826065 2 H px + + Vector 98 Occ=0.000000D+00 E= 1.067214D+01 Symmetry=a2 + MO Center= 1.2D-14, 3.1D-17, 6.2D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.102132 1 O g -2 43 -0.885514 1 O f -2 + 30 0.670877 1 O d -2 66 0.575086 2 H py + 96 -0.575086 3 H py 71 0.478842 2 H d -2 + 101 0.478842 3 H d -2 20 0.436422 1 O d -2 + 81 0.258554 2 H f -3 111 -0.258554 3 H f -3 + + Vector 99 Occ=0.000000D+00 E= 1.075916D+01 Symmetry=b1 + MO Center= 4.1D-14, -5.6D-17, -1.0D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 5.568137 2 H s 89 -5.568137 3 H s + 14 5.129129 1 O px 11 4.044562 1 O px + 60 2.823880 2 H s 90 -2.823880 3 H s + 65 2.614084 2 H px 95 2.614084 3 H px + 33 2.457983 1 O d 1 67 2.424074 2 H pz + + Vector 100 Occ=0.000000D+00 E= 1.084797D+01 Symmetry=b2 + MO Center= -1.6D-14, -7.9D-17, 1.3D-01, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.979457 1 O g -3 42 0.970635 1 O f -3 + 15 0.878713 1 O py 31 -0.846790 1 O d -1 + 66 -0.769863 2 H py 96 -0.769863 3 H py + 12 0.744825 1 O py 21 -0.489305 1 O d -1 + 37 -0.421128 1 O f -1 72 -0.384920 2 H d -1 + + Vector 101 Occ=0.000000D+00 E= 1.104662D+01 Symmetry=b2 + MO Center= -1.2D-15, 1.8D-16, 1.7D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.036212 1 O f -1 44 -0.741030 1 O f -1 + 35 -0.509975 1 O f -3 42 0.508203 1 O f -3 + 52 0.280279 1 O g -1 50 -0.206545 1 O g -3 + 77 -0.196583 2 H d -1 107 -0.196583 3 H d -1 + 76 0.185049 2 H d -2 106 -0.185049 3 H d -2 + + Vector 102 Occ=0.000000D+00 E= 1.116622D+01 Symmetry=a1 + MO Center= 6.3D-14, 1.9D-16, 3.5D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.311031 1 O s 59 -2.058266 2 H s + 89 -2.058266 3 H s 13 -1.712906 1 O pz + 7 1.515246 1 O s 67 -1.423299 2 H pz + 97 -1.423299 3 H pz 60 -1.359139 2 H s + 90 -1.359139 3 H s 65 -1.225317 2 H px + + Vector 103 Occ=0.000000D+00 E= 1.145577D+01 Symmetry=b2 + MO Center= -3.6D-15, 1.3D-16, 4.8D-02, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.966696 1 O f -3 21 -0.629188 1 O d -1 + 15 -0.501486 1 O py 42 -0.406316 1 O f -3 + 37 0.361306 1 O f -1 12 0.351729 1 O py + 26 0.314593 1 O d -1 44 -0.248925 1 O f -1 + 82 -0.212050 2 H f -2 112 0.212050 3 H f -2 + + Vector 104 Occ=0.000000D+00 E= 1.148383D+01 Symmetry=a1 + MO Center= 1.1D-13, -2.0D-16, -5.2D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.495175 1 O s 4 -1.076627 1 O s + 53 0.658323 1 O g 0 7 -0.637976 1 O s + 55 -0.606905 1 O g 2 62 0.548863 2 H px + 92 -0.548863 3 H px 3 0.476006 1 O s + 24 -0.475014 1 O d 2 40 0.474612 1 O f 2 + + Vector 105 Occ=0.000000D+00 E= 1.153617D+01 Symmetry=b1 + MO Center= -9.4D-14, 4.4D-17, 1.8D-01, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 2.682046 2 H s 89 -2.682046 3 H s + 11 2.009805 1 O px 65 1.828190 2 H px + 95 1.828190 3 H px 14 1.521830 1 O px + 33 1.337786 1 O d 1 60 1.272573 2 H s + 90 -1.272573 3 H s 46 -1.212740 1 O f 1 + + Vector 106 Occ=0.000000D+00 E= 1.160745D+01 Symmetry=a2 + MO Center= 1.6D-15, 6.4D-17, 5.6D-02, r^2= 3.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.155602 1 O f -2 43 -0.840211 1 O f -2 + 30 0.509324 1 O d -2 20 -0.461161 1 O d -2 + 66 0.385496 2 H py 96 -0.385496 3 H py + 25 0.221446 1 O d -2 76 0.219174 2 H d -2 + 106 0.219174 3 H d -2 77 0.179184 2 H d -1 + + Vector 107 Occ=0.000000D+00 E= 1.186827D+01 Symmetry=a1 + MO Center= -2.5D-15, 5.2D-17, 8.4D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 4.818755 1 O s 5 -2.501345 1 O s + 4 2.242262 1 O s 59 -1.940058 2 H s + 89 -1.940058 3 H s 16 -1.884137 1 O pz + 7 1.539643 1 O s 65 -1.482098 2 H px + 95 1.482098 3 H px 60 -1.227348 2 H s + + Vector 108 Occ=0.000000D+00 E= 1.253001D+01 Symmetry=b1 + MO Center= 6.9D-15, 9.7D-17, -1.2D-01, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.638285 1 O px 11 -1.134355 1 O px + 65 -1.051585 2 H px 95 -1.051585 3 H px + 39 0.933312 1 O f 1 23 -0.670033 1 O d 1 + 33 0.668067 1 O d 1 58 0.520880 2 H s + 88 -0.520880 3 H s 80 -0.455033 2 H d 2 + + Vector 109 Occ=0.000000D+00 E= 1.319891D+01 Symmetry=b1 + MO Center= 1.0D-12, 6.1D-16, -8.1D-02, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.436589 1 O px 67 1.993987 2 H pz + 97 -1.993987 3 H pz 46 1.781673 1 O f 1 + 54 -1.178629 1 O g 1 78 0.907306 2 H d 0 + 108 -0.907306 3 H d 0 59 0.871349 2 H s + 89 -0.871349 3 H s 33 -0.767699 1 O d 1 + + Vector 110 Occ=0.000000D+00 E= 1.320498D+01 Symmetry=a1 + MO Center= -1.0D-12, 3.6D-17, 1.1D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 8.073990 1 O s 5 -4.695574 1 O s + 59 -3.576251 2 H s 89 -3.576251 3 H s + 16 -3.294042 1 O pz 7 3.199150 1 O s + 13 -2.546810 1 O pz 4 2.393341 1 O s + 65 -1.684645 2 H px 95 1.684645 3 H px + + Vector 111 Occ=0.000000D+00 E= 1.336186D+01 Symmetry=b2 + MO Center= -5.3D-14, 7.0D-17, -2.7D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.816989 1 O d -1 12 1.770511 1 O py + 66 -1.303185 2 H py 96 -1.303185 3 H py + 21 1.182393 1 O d -1 15 0.942497 1 O py + 50 -0.842177 1 O g -3 42 0.825699 1 O f -3 + 76 -0.649898 2 H d -2 106 0.649898 3 H d -2 + + Vector 112 Occ=0.000000D+00 E= 1.376414D+01 Symmetry=a2 + MO Center= 6.8D-14, -5.8D-16, 4.4D-03, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.198512 1 O d -2 66 1.422320 2 H py + 96 -1.422320 3 H py 20 -1.320007 1 O d -2 + 43 -1.211806 1 O f -2 30 0.876016 1 O d -2 + 76 0.738367 2 H d -2 106 0.738367 3 H d -2 + 77 0.591293 2 H d -1 107 -0.591293 3 H d -1 + + Vector 113 Occ=0.000000D+00 E= 1.406851D+01 Symmetry=a1 + MO Center= 1.2D-14, 8.2D-18, 6.0D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 5.671438 1 O s 5 -3.724372 1 O s + 7 2.641771 1 O s 59 -2.438323 2 H s + 89 -2.438323 3 H s 4 1.970555 1 O s + 29 1.807902 1 O d 2 27 -1.643369 1 O d 0 + 67 -1.580508 2 H pz 97 -1.580508 3 H pz + + Vector 114 Occ=0.000000D+00 E= 1.616840D+01 Symmetry=b1 + MO Center= 9.9D-13, 1.9D-17, -8.9D-02, r^2= 6.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 8.930110 2 H s 89 -8.930110 3 H s + 11 8.814595 1 O px 14 5.752058 1 O px + 28 4.965386 1 O d 1 65 4.573043 2 H px + 95 4.573043 3 H px 60 3.765927 2 H s + 90 -3.765927 3 H s 67 3.556923 2 H pz + + Vector 115 Occ=0.000000D+00 E= 1.617194D+01 Symmetry=a1 + MO Center= -1.0D-12, 8.3D-18, -1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 13.614193 1 O s 59 -7.348230 2 H s + 89 -7.348230 3 H s 13 -6.153968 1 O pz + 7 5.112947 1 O s 65 -4.118925 2 H px + 95 4.118925 3 H px 4 -3.448857 1 O s + 16 -3.207820 1 O pz 67 -3.196154 2 H pz + + Vector 116 Occ=0.000000D+00 E= 4.746756D+01 Symmetry=a1 + MO Center= 1.9D-16, -3.8D-20, 1.2D-01, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.190197 1 O s 4 -5.019163 1 O s + 5 3.178336 1 O s 2 -2.116139 1 O s + 13 -0.944787 1 O pz 16 0.509269 1 O pz + 65 -0.455772 2 H px 95 0.455772 3 H px + 59 -0.402931 2 H s 89 -0.402931 3 H s + + Vector 117 Occ=0.000000D+00 E= 2.409234D+02 Symmetry=a1 + MO Center= -2.6D-17, -5.2D-21, 1.2D-01, r^2= 2.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 8.694700 1 O s 1 -7.559073 1 O s + 3 -2.596585 1 O s 4 2.264706 1 O s + 5 -1.414128 1 O s 13 0.353823 1 O pz + 6 0.305672 1 O s 16 -0.290493 1 O pz + 7 0.180292 1 O s 65 0.154244 2 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09803484 + + moments of inertia (a.u.) + ------------------ + 2.217306375410 0.000000000000 0.000000000000 + 0.000000000000 6.325280456413 0.000000000000 + 0.000000000000 0.000000000000 4.107974081003 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.756508 -0.378254 -0.378254 0.000000 + + 2 2 0 0 -3.322207 -3.699143 -3.699143 4.076079 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -5.707047 -2.853523 -2.853523 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -4.760562 -3.371218 -3.371218 1.981874 + + + Parallel integral file used 164 records with 0 large values + + + Task times cpu: 2.0s wall: 2.0s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 66 + current total bytes 0 0 + maximum total bytes 66000768 42853000 + maximum total K-bytes 66001 42853 + maximum total M-bytes 67 43 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 2.4s wall: 2.4s