From c1a63f2237cf6fb7c95b7b661bb0f142b7d0de2d Mon Sep 17 00:00:00 2001 From: Daniel Mejia-Rodriguez Date: Mon, 19 Aug 2019 14:36:40 -0400 Subject: [PATCH] QA tests for rSCAN --- QA/tests/dft_regscan/dft_regscan.out | 2400 ----------------- .../dft_regscan.nw => dft_rscan/dft_rscan.nw} | 2 +- QA/tests/dft_rscan/dft_rscan.out | 2396 ++++++++++++++++ 3 files changed, 2397 insertions(+), 2401 deletions(-) delete mode 100644 QA/tests/dft_regscan/dft_regscan.out rename QA/tests/{dft_regscan/dft_regscan.nw => dft_rscan/dft_rscan.nw} (96%) create mode 100644 QA/tests/dft_rscan/dft_rscan.out diff --git a/QA/tests/dft_regscan/dft_regscan.out b/QA/tests/dft_regscan/dft_regscan.out deleted file mode 100644 index 1a6f98bdf6..0000000000 --- a/QA/tests/dft_regscan/dft_regscan.out +++ /dev/null @@ -1,2400 +0,0 @@ - argument 1 = dft_regscan.nw - - - - - Northwest Computational Chemistry Package (NWChem) 6.8 - ------------------------------------------------------ - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2018 - 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 = ubuntu-SVT13115FLS - program = /home/dmejiar/Software/nwchemgit/nwchem/bin/LINUX64/nwchem - date = Tue Jun 4 14:55:08 2019 - - compiled = Mon_Jun_03_16:15:07_2019 - source = /home/dmejiar/Software/nwchemgit/nwchem - nwchem branch = Development - nwchem revision = nwchem_on_git-899-g10985772d - ga revision = 5.7.0 - use scalapack = F - input = dft_regscan.nw - prefix = c2h4_pbe. - data base = ./c2h4_pbe.db - status = startup - nproc = 1 - time left = -1s - - - - Memory information - ------------------ - - heap = 13107200 doubles = 100.0 Mbytes - stack = 13107197 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.66950000 - 2 C 6.0000 0.00000000 0.00000000 -0.66950000 - 3 H 1.0000 0.00000000 0.92890000 1.23210000 - 4 H 1.0000 0.00000000 -0.92890000 1.23210000 - 5 H 1.0000 0.00000000 0.92890000 -1.23210000 - 6 H 1.0000 0.00000000 -0.92890000 -1.23210000 - - Atomic Mass - ----------- - - C 12.000000 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 33.2650928750 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2h - Group number 26 - Group order 8 - No. of unique centers 2 - - Symmetry unique atoms - - 1 3 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.33900 - 2 Stretch 1 3 1.08599 - 3 Stretch 1 4 1.08599 - 4 Stretch 2 5 1.08599 - 5 Stretch 2 6 1.08599 - 6 Bend 1 2 5 121.20172 - 7 Bend 1 2 6 121.20172 - 8 Bend 2 1 3 121.20172 - 9 Bend 2 1 4 121.20172 - 10 Bend 3 1 4 117.59656 - 11 Bend 5 2 6 117.59656 - 12 Torsion 3 1 2 5 0.00000 - 13 Torsion 3 1 2 6 180.00000 - 14 Torsion 4 1 2 5 180.00000 - 15 Torsion 4 1 2 6 0.00000 - - - XYZ format geometry - ------------------- - 6 - geometry - C 0.00000000 0.00000000 0.66950000 - C 0.00000000 0.00000000 -0.66950000 - H 0.00000000 0.92890000 1.23210000 - H 0.00000000 -0.92890000 1.23210000 - H 0.00000000 0.92890000 -1.23210000 - H 0.00000000 -0.92890000 -1.23210000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 C | 1 C | 2.53034 | 1.33900 - 3 H | 1 C | 2.05222 | 1.08599 - 4 H | 1 C | 2.05222 | 1.08599 - 5 H | 2 C | 2.05222 | 1.08599 - 6 H | 2 C | 2.05222 | 1.08599 - ------------------------------------------------------------------------------ - number of included internuclear distances: 5 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 C | 1 C | 3 H | 121.20 - 2 C | 1 C | 4 H | 121.20 - 3 H | 1 C | 4 H | 117.60 - 1 C | 2 C | 5 H | 121.20 - 1 C | 2 C | 6 H | 121.20 - 5 H | 2 C | 6 H | 117.60 - ------------------------------------------------------------------------------ - number of included internuclear angles: 6 - ============================================================================== - - - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * aug-cc-pvdz on all atoms - - - - NWChem DFT Module - ----------------- - - - Basis "ao basis" -> "ao basis" (spherical) - ----- - C (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 6.66500000E+03 0.000692 - 1 S 1.00000000E+03 0.005329 - 1 S 2.28000000E+02 0.027077 - 1 S 6.47100000E+01 0.101718 - 1 S 2.10600000E+01 0.274740 - 1 S 7.49500000E+00 0.448564 - 1 S 2.79700000E+00 0.285074 - 1 S 5.21500000E-01 0.015204 - - 2 S 6.66500000E+03 -0.000146 - 2 S 1.00000000E+03 -0.001154 - 2 S 2.28000000E+02 -0.005725 - 2 S 6.47100000E+01 -0.023312 - 2 S 2.10600000E+01 -0.063955 - 2 S 7.49500000E+00 -0.149981 - 2 S 2.79700000E+00 -0.127262 - 2 S 5.21500000E-01 0.544529 - - 3 S 1.59600000E-01 1.000000 - - 4 S 4.69000000E-02 1.000000 - - 5 P 9.43900000E+00 0.038109 - 5 P 2.00200000E+00 0.209480 - 5 P 5.45600000E-01 0.508557 - - 6 P 1.51700000E-01 1.000000 - - 7 P 4.04100000E-02 1.000000 - - 8 D 5.50000000E-01 1.000000 - - 9 D 1.51000000E-01 1.000000 - - H (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.30100000E+01 0.019685 - 1 S 1.96200000E+00 0.137977 - 1 S 4.44600000E-01 0.478148 - - 2 S 1.22000000E-01 1.000000 - - 3 S 2.97400000E-02 1.000000 - - 4 P 7.27000000E-01 1.000000 - - 5 P 1.41000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C aug-cc-pvdz 9 23 4s3p2d - H aug-cc-pvdz 5 9 3s2p - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C aug-cc-pvdz 9 23 4s3p2d - H aug-cc-pvdz 5 9 3s2p - - - Symmetry analysis of basis - -------------------------- - - ag 18 - au 4 - b1g 4 - b1u 18 - b2g 7 - b2u 12 - b3g 12 - b3u 7 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 16 - Alpha electrons : 8 - Beta electrons : 8 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 82 - number of shells: 38 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - regSCAN Method XC Functional - regSCAN metaGGA Exchange Functional 1.000 - regSCAN Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 12.0 434 - H 0.35 45 14.0 434 - Grid pruning is: on - Number of quadrature shells: 94 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -77.33138240 - - Non-variational initial energy - ------------------------------ - - Total energy = -78.441520 - 1-e energy = -167.752829 - 2-e energy = 56.046216 - HOMO = -0.345674 - LUMO = -0.010774 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 ag 7 b3g 8 b3u 9 b2g 10 ag - 11 b1u 12 b2u 13 b3g 14 b3u 15 ag - 16 b1u 17 b2g 18 ag - - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 - - Integral file = ./c2h4_pbe.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 31 Max. records in file = 99479 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 8.755D+04 #integrals = 9.248D+05 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./c2h4_pbe.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 530518 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 10.87 10867704 - Stack Space remaining (MW): 13.11 13106596 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.5493480311 -1.12D+02 1.43D-02 1.44D-01 1.0 - d= 0,ls=0.0,diis 2 -78.5631061228 -1.38D-02 2.25D-03 8.84D-03 1.2 - d= 0,ls=0.0,diis 3 -78.5637065923 -6.00D-04 9.89D-04 4.43D-03 1.4 - d= 0,ls=0.0,diis 4 -78.5643004169 -5.94D-04 2.25D-04 1.28D-04 1.5 - d= 0,ls=0.0,diis 5 -78.5643192619 -1.88D-05 1.29D-05 5.32D-07 1.7 - d= 0,ls=0.0,diis 6 -78.5643193371 -7.51D-08 1.82D-06 1.80D-09 1.8 - - - Total DFT energy = -78.564319337082 - One electron energy = -170.051904446632 - Coulomb energy = 70.478389747319 - Exchange-Corr. energy = -12.255897512720 - Nuclear repulsion energy = 33.265092874952 - - Numeric. integr. density = 16.000003128107 - - Total iterative time = 1.4s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 1.0 1.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.004972D+01 Symmetry=ag - MO Center= 3.9D-35, -9.5D-20, 1.4D-16, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.713163 1 C s 24 0.713163 2 C s - 3 -0.032658 1 C s 26 -0.032658 2 C s - - Vector 2 Occ=2.000000D+00 E=-1.004904D+01 Symmetry=b1u - MO Center= 2.1D-17, -1.5D-17, -4.8D-17, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.714090 1 C s 24 -0.714090 2 C s - 3 -0.070287 1 C s 26 0.070287 2 C s - 4 -0.035791 1 C s 27 0.035791 2 C s - 10 0.025760 1 C pz 33 0.025760 2 C pz - - Vector 3 Occ=2.000000D+00 E=-7.297292D-01 Symmetry=ag - MO Center= 1.4D-17, -1.2D-16, 2.1D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.301760 1 C s 25 0.301760 2 C s - 3 0.158973 1 C s 26 0.158973 2 C s - 47 0.113202 3 H s 56 0.113202 4 H s - 65 0.113202 5 H s 74 0.113202 6 H s - 7 -0.106780 1 C pz 30 0.106780 2 C pz - - Vector 4 Occ=2.000000D+00 E=-5.509709D-01 Symmetry=b1u - MO Center= 1.2D-30, -2.5D-17, -1.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.439268 1 C s 26 -0.439268 2 C s - 4 -0.333490 1 C s 27 0.333490 2 C s - 2 0.247486 1 C s 10 -0.246828 1 C pz - 25 -0.247486 2 C s 33 -0.246828 2 C pz - 47 0.200816 3 H s 48 0.201017 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.395830D-01 Symmetry=b2u - MO Center= -1.5D-16, -1.8D-15, 8.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.328197 1 C py 29 0.328197 2 C py - 47 0.216952 3 H s 56 -0.216952 4 H s - 65 0.216952 5 H s 74 -0.216952 6 H s - 48 0.203691 3 H s 57 -0.203691 4 H s - 66 0.203691 5 H s 75 -0.203691 6 H s - - Vector 6 Occ=2.000000D+00 E=-3.868537D-01 Symmetry=ag - MO Center= 3.4D-31, 1.1D-15, -5.9D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.417564 1 C pz 30 -0.417564 2 C pz - 47 0.173796 3 H s 56 0.173796 4 H s - 65 0.173796 5 H s 74 0.173796 6 H s - 3 -0.162394 1 C s 26 -0.162394 2 C s - 48 0.147242 3 H s 57 0.147242 4 H s - - Vector 7 Occ=2.000000D+00 E=-3.266230D-01 Symmetry=b3g - MO Center= 6.0D-32, 2.6D-16, -8.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.439301 3 H s 57 -0.439301 4 H s - 66 -0.439301 5 H s 75 0.439301 6 H s - 6 0.304100 1 C py 29 -0.304100 2 C py - 47 0.271304 3 H s 56 -0.271304 4 H s - 65 -0.271304 5 H s 74 0.271304 6 H s - - Vector 8 Occ=2.000000D+00 E=-2.553887D-01 Symmetry=b3u - MO Center= -1.2D-15, -3.0D-16, 2.4D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.408584 1 C px 28 0.408584 2 C px - 8 0.248639 1 C px 31 0.248639 2 C px - 11 0.026523 1 C px 34 0.026523 2 C px - - Vector 9 Occ=0.000000D+00 E=-3.158099D-02 Symmetry=b2g - MO Center= -1.6D-15, -6.7D-16, -1.8D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425681 1 C px 28 -0.425681 2 C px - 8 0.402173 1 C px 31 -0.402173 2 C px - 11 0.380478 1 C px 34 -0.380478 2 C px - 17 -0.035230 1 C d 1 40 -0.035230 2 C d 1 - 22 -0.032163 1 C d 1 45 -0.032163 2 C d 1 - - Vector 10 Occ=0.000000D+00 E= 1.757508D-02 Symmetry=ag - MO Center= 5.6D-16, -9.0D-17, 1.6D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.351959 1 C s 27 1.351959 2 C s - 49 -0.754799 3 H s 58 -0.754799 4 H s - 67 -0.754799 5 H s 76 -0.754799 6 H s - 3 0.575269 1 C s 26 0.575269 2 C s - 48 -0.453507 3 H s 57 -0.453507 4 H s - - Vector 11 Occ=0.000000D+00 E= 3.623294D-02 Symmetry=b1u - MO Center= 1.5D-15, -3.2D-13, -1.2D-14, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 1.720765 3 H s 58 1.720765 4 H s - 67 -1.720765 5 H s 76 -1.720765 6 H s - 4 -1.018908 1 C s 27 1.018908 2 C s - 3 -0.890665 1 C s 26 0.890665 2 C s - 13 -0.768694 1 C pz 36 -0.768694 2 C pz - - Vector 12 Occ=0.000000D+00 E= 3.862152D-02 Symmetry=b2u - MO Center= 1.9D-16, 8.2D-15, 2.0D-13, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 2.142673 3 H s 58 -2.142673 4 H s - 67 2.142673 5 H s 76 -2.142673 6 H s - 12 -0.883099 1 C py 35 -0.883099 2 C py - 48 0.645535 3 H s 57 -0.645535 4 H s - 66 0.645535 5 H s 75 -0.645535 6 H s - - Vector 13 Occ=0.000000D+00 E= 6.703962D-02 Symmetry=b3g - MO Center= -6.2D-30, 3.3D-13, -1.8D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 6.378724 3 H s 58 -6.378724 4 H s - 67 -6.378724 5 H s 76 6.378724 6 H s - 12 -4.638580 1 C py 35 4.638580 2 C py - 48 1.290086 3 H s 57 -1.290086 4 H s - 66 -1.290086 5 H s 75 1.290086 6 H s - - Vector 14 Occ=0.000000D+00 E= 8.307545D-02 Symmetry=b3u - MO Center= -7.0D-15, 5.8D-16, 2.8D-16, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.618527 1 C px 34 0.618527 2 C px - 5 -0.156249 1 C px 28 -0.156249 2 C px - 8 -0.129934 1 C px 31 -0.129934 2 C px - 53 -0.063376 3 H px 62 -0.063376 4 H px - 71 -0.063376 5 H px 80 -0.063376 6 H px - - Vector 15 Occ=0.000000D+00 E= 9.666557D-02 Symmetry=ag - MO Center= 2.1D-15, -5.3D-15, -1.1D-14, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.734782 1 C pz 36 -1.734782 2 C pz - 4 0.489183 1 C s 27 0.489183 2 C s - 49 -0.104786 3 H s 58 -0.104786 4 H s - 67 -0.104786 5 H s 76 -0.104786 6 H s - 55 -0.101001 3 H pz 64 -0.101001 4 H pz - - Vector 16 Occ=0.000000D+00 E= 1.173148D-01 Symmetry=b1u - MO Center= -3.4D-16, 4.0D-13, 2.5D-13, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 15.211243 1 C s 27 -15.211243 2 C s - 13 -8.096150 1 C pz 36 -8.096150 2 C pz - 49 4.662503 3 H s 58 4.662503 4 H s - 67 -4.662503 5 H s 76 -4.662503 6 H s - 10 -1.130528 1 C pz 33 -1.130528 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.255768D-01 Symmetry=b2u - MO Center= -2.0D-16, -7.7D-13, -6.5D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 3.171118 3 H s 58 -3.171118 4 H s - 67 3.171118 5 H s 76 -3.171118 6 H s - 12 -2.137371 1 C py 35 -2.137371 2 C py - 48 1.050145 3 H s 57 -1.050145 4 H s - 66 1.050145 5 H s 75 -1.050145 6 H s - - Vector 18 Occ=0.000000D+00 E= 1.269288D-01 Symmetry=b2g - MO Center= 1.7D-15, -1.3D-15, 1.6D-15, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.348870 1 C px 34 -2.348870 2 C px - 5 -0.203383 1 C px 28 0.203383 2 C px - 8 -0.145870 1 C px 31 0.145870 2 C px - 53 -0.138944 3 H px 62 -0.138944 4 H px - 71 0.138944 5 H px 80 0.138944 6 H px - - Vector 19 Occ=0.000000D+00 E= 1.286742D-01 Symmetry=ag - MO Center= 9.3D-17, 8.1D-13, -4.9D-13, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.014930 1 C s 27 4.014930 2 C s - 49 -1.331404 3 H s 58 -1.331404 4 H s - 67 -1.331404 5 H s 76 -1.331404 6 H s - 13 1.264861 1 C pz 36 -1.264861 2 C pz - 48 -1.081198 3 H s 57 -1.081198 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.458492D-01 Symmetry=ag - MO Center= 5.2D-15, 3.3D-14, 4.7D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.444754 1 C s 27 2.444754 2 C s - 48 -1.686972 3 H s 57 -1.686972 4 H s - 66 -1.686972 5 H s 75 -1.686972 6 H s - 3 1.412969 1 C s 26 1.412969 2 C s - 49 -0.478693 3 H s 58 -0.478693 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.709663D-01 Symmetry=b1u - MO Center= 1.6D-17, 1.7D-12, 9.8D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 27.670701 1 C s 27 -27.670701 2 C s - 13 -8.677985 1 C pz 36 -8.677985 2 C pz - 49 2.223453 3 H s 58 2.223453 4 H s - 67 -2.223453 5 H s 76 -2.223453 6 H s - 48 -1.831312 3 H s 57 -1.831312 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.823443D-01 Symmetry=b3g - MO Center= -4.3D-16, -1.9D-12, 3.3D-12, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 7.981540 1 C py 35 -7.981540 2 C py - 49 -6.664718 3 H s 58 6.664718 4 H s - 67 6.664718 5 H s 76 -6.664718 6 H s - 48 -1.798689 3 H s 57 1.798689 4 H s - 66 1.798689 5 H s 75 -1.798689 6 H s - - Vector 23 Occ=0.000000D+00 E= 1.826138D-01 Symmetry=b2u - MO Center= 3.3D-16, 1.4D-13, -3.1D-12, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -1.884291 3 H s 58 1.884291 4 H s - 67 -1.884291 5 H s 76 1.884291 6 H s - 12 1.805324 1 C py 35 1.805324 2 C py - 48 -1.755916 3 H s 57 1.755916 4 H s - 66 -1.755916 5 H s 75 1.755916 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.330045D-01 Symmetry=b1g - MO Center= -7.7D-16, -1.1D-14, 5.2D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.492423 3 H px 62 -0.492423 4 H px - 71 0.492423 5 H px 80 -0.492423 6 H px - 19 0.077142 1 C d -2 42 0.077142 2 C d -2 - 14 0.048422 1 C d -2 37 0.048422 2 C d -2 - - Vector 25 Occ=0.000000D+00 E= 2.374752D-01 Symmetry=b1u - MO Center= -1.1D-15, 1.0D-12, -9.2D-13, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 28.502721 1 C s 27 -28.502721 2 C s - 13 -6.829131 1 C pz 36 -6.829131 2 C pz - 10 4.503240 1 C pz 33 4.503240 2 C pz - 48 -4.432141 3 H s 57 -4.432141 4 H s - 66 4.432141 5 H s 75 4.432141 6 H s - - Vector 26 Occ=0.000000D+00 E= 3.046884D-01 Symmetry=b1u - MO Center= -4.5D-16, -3.9D-13, -1.1D-13, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 10.921825 1 C s 27 -10.921825 2 C s - 13 -5.618747 1 C pz 36 -5.618747 2 C pz - 10 -3.494442 1 C pz 33 -3.494442 2 C pz - 49 2.608927 3 H s 58 2.608927 4 H s - 67 -2.608927 5 H s 76 -2.608927 6 H s - - Vector 27 Occ=0.000000D+00 E= 3.152823D-01 Symmetry=ag - MO Center= 1.2D-16, -4.7D-15, 2.4D-13, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.807416 1 C pz 36 -1.807416 2 C pz - 4 0.860280 1 C s 27 0.860280 2 C s - 55 -0.805084 3 H pz 64 -0.805084 4 H pz - 73 0.805084 5 H pz 82 0.805084 6 H pz - 10 0.541037 1 C pz 33 -0.541037 2 C pz - - Vector 28 Occ=0.000000D+00 E= 3.391141D-01 Symmetry=au - MO Center= 6.0D-16, 1.0D-15, -4.0D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.048879 3 H px 62 -1.048879 4 H px - 71 -1.048879 5 H px 80 1.048879 6 H px - 19 -0.569649 1 C d -2 42 0.569649 2 C d -2 - 14 0.053103 1 C d -2 37 -0.053103 2 C d -2 - 50 0.025623 3 H px 59 -0.025623 4 H px - - Vector 29 Occ=0.000000D+00 E= 3.563484D-01 Symmetry=b3u - MO Center= 5.7D-16, 2.3D-14, -6.4D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.809948 3 H px 62 0.809948 4 H px - 71 0.809948 5 H px 80 0.809948 6 H px - 8 -0.557551 1 C px 31 -0.557551 2 C px - 11 -0.433232 1 C px 34 -0.433232 2 C px - 5 -0.159505 1 C px 28 -0.159505 2 C px - - Vector 30 Occ=0.000000D+00 E= 3.631491D-01 Symmetry=b3g - MO Center= 5.4D-28, -8.9D-13, -5.0D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 9.060053 1 C py 35 -9.060053 2 C py - 49 -5.911195 3 H s 58 5.911195 4 H s - 67 5.911195 5 H s 76 -5.911195 6 H s - 48 -3.795551 3 H s 57 3.795551 4 H s - 66 3.795551 5 H s 75 -3.795551 6 H s - - Vector 31 Occ=0.000000D+00 E= 3.843413D-01 Symmetry=b2u - MO Center= -5.0D-18, 3.0D-14, -7.4D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 3.242838 3 H s 57 -3.242838 4 H s - 66 3.242838 5 H s 75 -3.242838 6 H s - 49 2.491776 3 H s 58 -2.491776 4 H s - 67 2.491776 5 H s 76 -2.491776 6 H s - 12 -2.479131 1 C py 35 -2.479131 2 C py - - Vector 32 Occ=0.000000D+00 E= 4.387489D-01 Symmetry=ag - MO Center= -1.8D-15, -1.2D-13, 2.6D-12, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 5.011710 1 C s 27 5.011710 2 C s - 48 -4.252892 3 H s 57 -4.252892 4 H s - 66 -4.252892 5 H s 75 -4.252892 6 H s - 3 4.171486 1 C s 26 4.171486 2 C s - 10 1.382847 1 C pz 33 -1.382847 2 C pz - - Vector 33 Occ=0.000000D+00 E= 4.455634D-01 Symmetry=b2g - MO Center= -3.5D-15, 4.6D-15, 3.5D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.574479 1 C px 31 -1.574479 2 C px - 11 1.544950 1 C px 34 -1.544950 2 C px - 53 -0.986127 3 H px 62 -0.986127 4 H px - 71 0.986127 5 H px 80 0.986127 6 H px - 5 0.341922 1 C px 28 -0.341922 2 C px - - Vector 34 Occ=0.000000D+00 E= 4.881042D-01 Symmetry=b3g - MO Center= 5.3D-28, 1.1D-14, -5.0D-14, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.467521 1 C py 32 -2.467521 2 C py - 20 -2.336116 1 C d -1 43 -2.336116 2 C d -1 - 48 1.477995 3 H s 57 -1.477995 4 H s - 66 -1.477995 5 H s 75 1.477995 6 H s - 54 -1.302635 3 H py 63 -1.302635 4 H py - - Vector 35 Occ=0.000000D+00 E= 4.888167D-01 Symmetry=b2u - MO Center= 5.8D-16, 7.8D-13, 3.5D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 5.378548 3 H s 57 -5.378548 4 H s - 66 5.378548 5 H s 75 -5.378548 6 H s - 9 -3.073086 1 C py 32 -3.073086 2 C py - 54 -1.644126 3 H py 63 -1.644126 4 H py - 72 -1.644126 5 H py 81 -1.644126 6 H py - - Vector 36 Occ=0.000000D+00 E= 4.979937D-01 Symmetry=b3u - MO Center= 1.5D-15, 4.1D-15, -1.2D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.163740 1 C px 31 1.163740 2 C px - 22 -1.114713 1 C d 1 45 1.114713 2 C d 1 - 53 -0.817863 3 H px 62 -0.817863 4 H px - 71 -0.817863 5 H px 80 -0.817863 6 H px - 11 0.203783 1 C px 34 0.203783 2 C px - - Vector 37 Occ=0.000000D+00 E= 5.152537D-01 Symmetry=b1u - MO Center= 2.0D-15, 2.0D-14, -2.4D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 16.688948 1 C s 27 -16.688948 2 C s - 10 7.489563 1 C pz 33 7.489563 2 C pz - 48 -7.263635 3 H s 57 -7.263635 4 H s - 66 7.263635 5 H s 75 7.263635 6 H s - 13 -1.897780 1 C pz 36 -1.897780 2 C pz - - Vector 38 Occ=0.000000D+00 E= 5.240234D-01 Symmetry=ag - MO Center= -1.1D-15, -7.2D-14, -1.0D-12, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 4.895160 1 C s 26 4.895160 2 C s - 48 -2.506455 3 H s 57 -2.506455 4 H s - 66 -2.506455 5 H s 75 -2.506455 6 H s - 21 -2.369671 1 C d 0 44 -2.369671 2 C d 0 - 55 1.661500 3 H pz 64 1.661500 4 H pz - - Vector 39 Occ=0.000000D+00 E= 5.425144D-01 Symmetry=ag - MO Center= -2.5D-17, -2.2D-14, -2.6D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.317166 1 C s 26 5.317166 2 C s - 48 -2.504508 3 H s 57 -2.504508 4 H s - 66 -2.504508 5 H s 75 -2.504508 6 H s - 54 1.678996 3 H py 63 -1.678996 4 H py - 72 1.678996 5 H py 81 -1.678996 6 H py - - Vector 40 Occ=0.000000D+00 E= 5.501595D-01 Symmetry=b2u - MO Center= 1.2D-16, -7.6D-13, 1.2D-14, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 5.538300 3 H s 57 -5.538300 4 H s - 66 5.538300 5 H s 75 -5.538300 6 H s - 9 -3.263863 1 C py 32 -3.263863 2 C py - 54 -2.505172 3 H py 63 -2.505172 4 H py - 72 -2.505172 5 H py 81 -2.505172 6 H py - - Vector 41 Occ=0.000000D+00 E= 5.701576D-01 Symmetry=b1g - MO Center= -8.5D-17, 1.1D-14, 2.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.353729 3 H px 62 1.353729 4 H px - 71 -1.353729 5 H px 80 1.353729 6 H px - 19 1.310249 1 C d -2 42 1.310249 2 C d -2 - 14 0.031427 1 C d -2 37 0.031427 2 C d -2 - - Vector 42 Occ=0.000000D+00 E= 5.713740D-01 Symmetry=b1u - MO Center= 2.8D-16, 3.8D-14, 3.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 14.341219 1 C s 26 -14.341219 2 C s - 10 -10.546170 1 C pz 33 -10.546170 2 C pz - 48 3.229550 3 H s 57 3.229550 4 H s - 66 -3.229550 5 H s 75 -3.229550 6 H s - 21 3.052184 1 C d 0 44 -3.052184 2 C d 0 - - Vector 43 Occ=0.000000D+00 E= 6.104744D-01 Symmetry=b3g - MO Center= -6.5D-16, 2.1D-12, 1.8D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 12.077222 3 H s 57 -12.077222 4 H s - 66 -12.077222 5 H s 75 12.077222 6 H s - 9 -7.399778 1 C py 32 7.399778 2 C py - 54 -3.850129 3 H py 63 -3.850129 4 H py - 72 3.850129 5 H py 81 3.850129 6 H py - - Vector 44 Occ=0.000000D+00 E= 6.140619D-01 Symmetry=b1u - MO Center= 6.2D-17, 3.9D-13, -2.5D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 24.121630 1 C s 27 -24.121630 2 C s - 13 -7.193418 1 C pz 36 -7.193418 2 C pz - 48 -2.409230 3 H s 57 -2.409230 4 H s - 66 2.409230 5 H s 75 2.409230 6 H s - 3 2.185208 1 C s 26 -2.185208 2 C s - - Vector 45 Occ=0.000000D+00 E= 6.474839D-01 Symmetry=b2g - MO Center= 1.4D-15, 1.7D-13, 2.0D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 3.189584 1 C d 1 45 3.189584 2 C d 1 - 8 2.078473 1 C px 31 -2.078473 2 C px - 53 1.203900 3 H px 62 1.203900 4 H px - 71 -1.203900 5 H px 80 -1.203900 6 H px - 5 0.152835 1 C px 28 -0.152835 2 C px - - Vector 46 Occ=0.000000D+00 E= 6.929235D-01 Symmetry=b3u - MO Center= 7.2D-16, -2.8D-14, -7.4D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.646574 1 C px 31 1.646574 2 C px - 53 -0.681958 3 H px 62 -0.681958 4 H px - 71 -0.681958 5 H px 80 -0.681958 6 H px - 5 -0.674288 1 C px 28 -0.674288 2 C px - 22 -0.348956 1 C d 1 45 0.348956 2 C d 1 - - Vector 47 Occ=0.000000D+00 E= 7.299733D-01 Symmetry=b1u - MO Center= 1.3D-16, -3.6D-12, 4.1D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 17.651160 1 C pz 33 17.651160 2 C pz - 48 -10.768530 3 H s 57 -10.768530 4 H s - 66 10.768530 5 H s 75 10.768530 6 H s - 3 -9.652706 1 C s 26 9.652706 2 C s - 21 -5.331484 1 C d 0 44 5.331484 2 C d 0 - - Vector 48 Occ=0.000000D+00 E= 7.335733D-01 Symmetry=b3g - MO Center= -3.4D-16, 1.1D-12, 2.5D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -6.755462 3 H s 57 6.755462 4 H s - 66 6.755462 5 H s 75 -6.755462 6 H s - 12 6.505566 1 C py 35 -6.505566 2 C py - 20 6.027937 1 C d -1 43 6.027937 2 C d -1 - 49 -3.715914 3 H s 58 3.715914 4 H s - - Vector 49 Occ=0.000000D+00 E= 7.539523D-01 Symmetry=au - MO Center= 1.7D-15, -2.3D-13, -2.2D-14, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 3.267518 1 C d -2 42 -3.267518 2 C d -2 - 53 -1.972217 3 H px 62 1.972217 4 H px - 71 1.972217 5 H px 80 -1.972217 6 H px - 50 0.049407 3 H px 59 -0.049407 4 H px - 68 -0.049407 5 H px 77 0.049407 6 H px - - Vector 50 Occ=0.000000D+00 E= 8.295461D-01 Symmetry=ag - MO Center= 2.8D-16, -7.9D-14, 4.0D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.267468 1 C pz 33 -2.267468 2 C pz - 55 -1.105167 3 H pz 64 -1.105167 4 H pz - 73 1.105167 5 H pz 82 1.105167 6 H pz - 13 1.042145 1 C pz 36 -1.042145 2 C pz - 3 0.895515 1 C s 26 0.895515 2 C s - - Vector 51 Occ=0.000000D+00 E= 9.104318D-01 Symmetry=b2g - MO Center= -6.3D-16, 5.5D-14, 2.8D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.587755 1 C px 31 -4.587755 2 C px - 22 1.585048 1 C d 1 45 1.585048 2 C d 1 - 5 -0.685801 1 C px 28 0.685801 2 C px - 53 -0.534963 3 H px 62 -0.534963 4 H px - 71 0.534963 5 H px 80 0.534963 6 H px - - Vector 52 Occ=0.000000D+00 E= 1.002306D+00 Symmetry=b2u - MO Center= 3.0D-17, 2.3D-13, -1.1D-12, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 7.410872 3 H s 57 -7.410872 4 H s - 66 7.410872 5 H s 75 -7.410872 6 H s - 9 -5.625169 1 C py 32 -5.625169 2 C py - 55 -1.868205 3 H pz 64 1.868205 4 H pz - 73 1.868205 5 H pz 82 -1.868205 6 H pz - - Vector 53 Occ=0.000000D+00 E= 1.036030D+00 Symmetry=b1u - MO Center= 3.2D-16, -2.5D-13, -9.0D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 12.839851 1 C pz 33 12.839851 2 C pz - 48 -7.022647 3 H s 57 -7.022647 4 H s - 66 7.022647 5 H s 75 7.022647 6 H s - 54 2.647445 3 H py 63 -2.647445 4 H py - 72 -2.647445 5 H py 81 2.647445 6 H py - - Vector 54 Occ=0.000000D+00 E= 1.114058D+00 Symmetry=b3g - MO Center= -1.6D-15, 2.0D-13, 8.4D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 12.589317 1 C py 32 -12.589317 2 C py - 20 -7.462016 1 C d -1 43 -7.462016 2 C d -1 - 55 2.389089 3 H pz 64 -2.389089 4 H pz - 73 2.389089 5 H pz 82 -2.389089 6 H pz - 12 1.352436 1 C py 35 -1.352436 2 C py - - Vector 55 Occ=0.000000D+00 E= 1.255457D+00 Symmetry=ag - MO Center= -2.0D-16, -6.4D-14, 3.3D-13, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 6.662852 1 C s 26 6.662852 2 C s - 21 -3.242803 1 C d 0 44 -3.242803 2 C d 0 - 48 -2.865652 3 H s 57 -2.865652 4 H s - 66 -2.865652 5 H s 75 -2.865652 6 H s - 10 2.527584 1 C pz 33 -2.527584 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.278048D+00 Symmetry=b2u - MO Center= 2.0D-15, -4.1D-14, -2.4D-13, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.656645 3 H s 57 -4.656645 4 H s - 66 4.656645 5 H s 75 -4.656645 6 H s - 9 -4.156870 1 C py 32 -4.156870 2 C py - 20 -2.846620 1 C d -1 43 2.846620 2 C d -1 - 54 -1.147351 3 H py 63 -1.147351 4 H py - - Vector 57 Occ=0.000000D+00 E= 1.279762D+00 Symmetry=b3u - MO Center= 8.8D-18, -5.8D-15, -1.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.615157 1 C d 1 40 -0.615157 2 C d 1 - 22 -0.599910 1 C d 1 45 0.599910 2 C d 1 - 8 0.388763 1 C px 31 0.388763 2 C px - 50 -0.189508 3 H px 59 -0.189508 4 H px - 68 -0.189508 5 H px 77 -0.189508 6 H px - - Vector 58 Occ=0.000000D+00 E= 1.298631D+00 Symmetry=b1g - MO Center= -2.0D-15, 6.1D-15, 3.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.681177 1 C d -2 42 0.681177 2 C d -2 - 14 -0.562998 1 C d -2 37 -0.562998 2 C d -2 - 53 -0.282188 3 H px 62 0.282188 4 H px - 71 -0.282188 5 H px 80 0.282188 6 H px - 50 -0.272435 3 H px 59 0.272435 4 H px - - Vector 59 Occ=0.000000D+00 E= 1.449240D+00 Symmetry=b1u - MO Center= 4.8D-16, 2.5D-13, 6.7D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -17.455180 1 C pz 33 -17.455180 2 C pz - 3 16.583563 1 C s 26 -16.583563 2 C s - 4 -14.788453 1 C s 27 14.788453 2 C s - 48 8.276046 3 H s 57 8.276046 4 H s - 66 -8.276046 5 H s 75 -8.276046 6 H s - - Vector 60 Occ=0.000000D+00 E= 1.498190D+00 Symmetry=ag - MO Center= 7.2D-17, -7.2D-14, -8.2D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 6.298086 1 C s 26 6.298086 2 C s - 48 -4.091172 3 H s 57 -4.091172 4 H s - 66 -4.091172 5 H s 75 -4.091172 6 H s - 4 3.087018 1 C s 27 3.087018 2 C s - 10 1.709947 1 C pz 33 -1.709947 2 C pz - - Vector 61 Occ=0.000000D+00 E= 1.564885D+00 Symmetry=b3g - MO Center= 7.3D-16, -2.3D-13, 3.3D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 13.982483 3 H s 57 -13.982483 4 H s - 66 -13.982483 5 H s 75 13.982483 6 H s - 20 -6.710889 1 C d -1 43 -6.710889 2 C d -1 - 12 -5.640149 1 C py 35 5.640149 2 C py - 9 -4.385682 1 C py 32 4.385682 2 C py - - Vector 62 Occ=0.000000D+00 E= 1.594410D+00 Symmetry=au - MO Center= 2.0D-16, 1.3D-14, 2.7D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.579996 1 C d -2 42 -2.579996 2 C d -2 - 53 -1.067428 3 H px 62 1.067428 4 H px - 71 1.067428 5 H px 80 -1.067428 6 H px - 14 -0.622461 1 C d -2 37 0.622461 2 C d -2 - 50 -0.352049 3 H px 59 0.352049 4 H px - - Vector 63 Occ=0.000000D+00 E= 1.613964D+00 Symmetry=ag - MO Center= 1.6D-17, 9.8D-15, 1.9D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.111539 1 C s 26 3.111539 2 C s - 10 2.080893 1 C pz 33 -2.080893 2 C pz - 48 -1.325268 3 H s 57 -1.325268 4 H s - 66 -1.325268 5 H s 75 -1.325268 6 H s - 54 0.743756 3 H py 63 -0.743756 4 H py - - Vector 64 Occ=0.000000D+00 E= 1.635942D+00 Symmetry=b2g - MO Center= 6.8D-17, -8.0D-15, 2.0D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.597561 1 C px 34 -0.597561 2 C px - 17 -0.482562 1 C d 1 40 -0.482562 2 C d 1 - 50 0.471032 3 H px 59 0.471032 4 H px - 68 -0.471032 5 H px 77 -0.471032 6 H px - 22 0.324729 1 C d 1 45 0.324729 2 C d 1 - - Vector 65 Occ=0.000000D+00 E= 1.719398D+00 Symmetry=b2u - MO Center= 9.5D-18, -2.4D-14, 1.3D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.250927 3 H s 57 -4.250927 4 H s - 66 4.250927 5 H s 75 -4.250927 6 H s - 9 -3.426133 1 C py 32 -3.426133 2 C py - 54 -1.568344 3 H py 63 -1.568344 4 H py - 72 -1.568344 5 H py 81 -1.568344 6 H py - - Vector 66 Occ=0.000000D+00 E= 1.792848D+00 Symmetry=ag - MO Center= -3.7D-16, 1.6D-14, 1.7D-12, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 8.527129 1 C s 26 8.527129 2 C s - 48 -4.015541 3 H s 57 -4.015541 4 H s - 66 -4.015541 5 H s 75 -4.015541 6 H s - 4 2.084138 1 C s 27 2.084138 2 C s - 10 2.060114 1 C pz 33 -2.060114 2 C pz - - Vector 67 Occ=0.000000D+00 E= 1.836355D+00 Symmetry=b1u - MO Center= -4.4D-16, 3.1D-13, -2.0D-12, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -20.168645 1 C pz 33 -20.168645 2 C pz - 3 18.963401 1 C s 26 -18.963401 2 C s - 48 7.146087 3 H s 57 7.146087 4 H s - 66 -7.146087 5 H s 75 -7.146087 6 H s - 21 4.411406 1 C d 0 44 -4.411406 2 C d 0 - - Vector 68 Occ=0.000000D+00 E= 1.845884D+00 Symmetry=b3u - MO Center= 4.1D-16, 2.3D-14, -1.9D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.588270 3 H px 59 0.588270 4 H px - 68 0.588270 5 H px 77 0.588270 6 H px - 53 -0.422478 3 H px 62 -0.422478 4 H px - 71 -0.422478 5 H px 80 -0.422478 6 H px - 17 0.405705 1 C d 1 40 -0.405705 2 C d 1 - - Vector 69 Occ=0.000000D+00 E= 1.896239D+00 Symmetry=b3g - MO Center= -1.7D-16, 5.9D-12, -4.4D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 10.821640 1 C py 32 -10.821640 2 C py - 20 -4.689396 1 C d -1 43 -4.689396 2 C d -1 - 48 -3.276271 3 H s 57 3.276271 4 H s - 66 3.276271 5 H s 75 -3.276271 6 H s - 55 1.803197 3 H pz 64 -1.803197 4 H pz - - Vector 70 Occ=0.000000D+00 E= 1.897846D+00 Symmetry=b1u - MO Center= -2.1D-17, -6.1D-12, 4.6D-13, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 10.646927 1 C s 26 -10.646927 2 C s - 4 9.278055 1 C s 27 -9.278055 2 C s - 48 -4.032566 3 H s 57 -4.032566 4 H s - 66 4.032566 5 H s 75 4.032566 6 H s - 13 -1.842146 1 C pz 36 -1.842146 2 C pz - - Vector 71 Occ=0.000000D+00 E= 1.908342D+00 Symmetry=b2u - MO Center= -4.0D-17, -3.1D-16, 4.4D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.807799 3 H s 57 -4.807799 4 H s - 66 4.807799 5 H s 75 -4.807799 6 H s - 9 -4.326308 1 C py 32 -4.326308 2 C py - 20 -1.479787 1 C d -1 43 1.479787 2 C d -1 - 54 -1.311420 3 H py 63 -1.311420 4 H py - - Vector 72 Occ=0.000000D+00 E= 1.913276D+00 Symmetry=b1g - MO Center= 2.3D-18, -2.2D-14, -9.3D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.709640 1 C d -2 37 0.709640 2 C d -2 - 53 0.607642 3 H px 62 -0.607642 4 H px - 71 0.607642 5 H px 80 -0.607642 6 H px - 50 -0.570597 3 H px 59 0.570597 4 H px - 68 -0.570597 5 H px 77 0.570597 6 H px - - Vector 73 Occ=0.000000D+00 E= 2.135819D+00 Symmetry=b2g - MO Center= -3.0D-16, 1.0D-14, 9.9D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.127359 1 C d 1 40 1.127359 2 C d 1 - 22 -1.097364 1 C d 1 45 -1.097364 2 C d 1 - 53 -0.541111 3 H px 62 -0.541111 4 H px - 71 0.541111 5 H px 80 0.541111 6 H px - 8 -0.493238 1 C px 31 0.493238 2 C px - - Vector 74 Occ=0.000000D+00 E= 2.199665D+00 Symmetry=au - MO Center= 9.9D-18, -1.0D-14, 6.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.855270 1 C d -2 37 -0.855270 2 C d -2 - 50 -0.590716 3 H px 59 0.590716 4 H px - 68 0.590716 5 H px 77 -0.590716 6 H px - 53 0.385829 3 H px 62 -0.385829 4 H px - 71 -0.385829 5 H px 80 0.385829 6 H px - - Vector 75 Occ=0.000000D+00 E= 2.230352D+00 Symmetry=b1u - MO Center= 1.9D-16, 1.6D-13, 9.8D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 19.643565 1 C s 26 -19.643565 2 C s - 10 -12.889765 1 C pz 33 -12.889765 2 C pz - 4 7.052375 1 C s 27 -7.052375 2 C s - 13 -1.988696 1 C pz 36 -1.988696 2 C pz - 2 -1.843193 1 C s 25 1.843193 2 C s - - Vector 76 Occ=0.000000D+00 E= 2.355060D+00 Symmetry=ag - MO Center= -1.3D-18, -1.8D-14, 2.8D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.140083 1 C s 26 1.140083 2 C s - 21 0.700449 1 C d 0 44 0.700449 2 C d 0 - 7 0.647310 1 C pz 30 -0.647310 2 C pz - 51 0.645199 3 H py 60 -0.645199 4 H py - 69 0.645199 5 H py 78 -0.645199 6 H py - - Vector 77 Occ=0.000000D+00 E= 2.434176D+00 Symmetry=b3g - MO Center= -5.5D-17, -2.4D-13, 1.8D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 6.661052 1 C py 32 -6.661052 2 C py - 20 -6.180672 1 C d -1 43 -6.180672 2 C d -1 - 48 2.947310 3 H s 57 -2.947310 4 H s - 66 -2.947310 5 H s 75 2.947310 6 H s - 54 -1.061797 3 H py 63 -1.061797 4 H py - - Vector 78 Occ=0.000000D+00 E= 2.533327D+00 Symmetry=b1u - MO Center= 1.1D-16, -1.0D-14, -6.3D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 11.395700 1 C s 26 -11.395700 2 C s - 10 -9.552272 1 C pz 33 -9.552272 2 C pz - 48 2.556337 3 H s 57 2.556337 4 H s - 66 -2.556337 5 H s 75 -2.556337 6 H s - 21 1.776824 1 C d 0 44 -1.776824 2 C d 0 - - Vector 79 Occ=0.000000D+00 E= 2.546681D+00 Symmetry=ag - MO Center= -6.3D-18, -4.1D-16, -2.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.241399 1 C s 25 1.241399 2 C s - 3 -1.006236 1 C s 26 -1.006236 2 C s - 52 0.663502 3 H pz 61 0.663502 4 H pz - 70 -0.663502 5 H pz 79 -0.663502 6 H pz - 18 -0.635910 1 C d 2 41 -0.635910 2 C d 2 - - Vector 80 Occ=0.000000D+00 E= 2.595334D+00 Symmetry=b2u - MO Center= 4.2D-18, 4.6D-15, -3.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -1.637545 3 H s 57 1.637545 4 H s - 66 -1.637545 5 H s 75 1.637545 6 H s - 9 1.494830 1 C py 32 1.494830 2 C py - 6 1.000746 1 C py 29 1.000746 2 C py - 15 0.901046 1 C d -1 38 -0.901046 2 C d -1 - - Vector 81 Occ=0.000000D+00 E= 3.175878D+00 Symmetry=b1u - MO Center= -1.0D-17, 2.8D-14, -1.1D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 23.778557 1 C s 26 -23.778557 2 C s - 10 -14.412214 1 C pz 33 -14.412214 2 C pz - 4 4.127605 1 C s 27 -4.127605 2 C s - 21 3.490459 1 C d 0 44 -3.490459 2 C d 0 - 48 2.170255 3 H s 57 2.170255 4 H s - - Vector 82 Occ=0.000000D+00 E= 3.188326D+00 Symmetry=b3g - MO Center= 4.0D-17, 1.2D-15, 1.1D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 2.803457 3 H s 57 -2.803457 4 H s - 66 -2.803457 5 H s 75 2.803457 6 H s - 15 -1.913221 1 C d -1 38 -1.913221 2 C d -1 - 9 -1.754546 1 C py 32 1.754546 2 C py - 12 -1.427980 1 C py 35 1.427980 2 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 72.691697552106 0.000000000000 0.000000000000 - 0.000000000000 60.270006716700 0.000000000000 - 0.000000000000 0.000000000000 12.421690835407 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 - - 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 -11.646481 -5.823241 -5.823241 0.000000 - 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 -9.117409 -10.721328 -10.721328 12.325246 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -9.176407 -25.034412 -25.034412 40.892417 - - - Parallel integral file used 22 records with 0 large values - - - Task times cpu: 1.6s wall: 1.7s - - - NWChem Input Module - ------------------- - - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C aug-cc-pvdz 9 23 4s3p2d - H aug-cc-pvdz 5 9 3s2p - - - Symmetry analysis of basis - -------------------------- - - ag 18 - au 4 - b1g 4 - b1u 18 - b2g 7 - b2u 12 - b3g 12 - b3u 7 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 16 - Alpha electrons : 8 - Beta electrons : 8 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 82 - number of shells: 38 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - regSCAN Method XC Functional - regSCAN metaGGA Exchange Functional 1.000 - regSCAN Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 200 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b2u - 6 ag 7 b3g 8 b3u 9 b2g 10 ag - 11 b1u 12 b2u 13 b3g 14 b3u 15 ag - 16 b1u 17 b2u 18 b2g - - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 - - Integral file = ./c2h4_pbe.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 31 Max. records in file = 99477 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 8.755D+04 #integrals = 9.248D+05 #direct = 0.0% #cached =100.0% - - - Grid_pts file = ./c2h4_pbe.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 106 Max. recs in file = 530508 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.76 9761696 - Stack Space remaining (MW): 13.11 13106596 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -78.5641377467 -1.12D+02 2.40D-05 2.35D-07 3.1 - d= 0,ls=0.0,diis 2 -78.5641377650 -1.83D-08 4.40D-06 2.81D-08 3.8 - - - Total DFT energy = -78.564137764975 - One electron energy = -170.052833665212 - Coulomb energy = 70.479432219223 - Exchange-Corr. energy = -12.255829193939 - Nuclear repulsion energy = 33.265092874952 - - Numeric. integr. density = 16.000000015593 - - Total iterative time = 1.9s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 1.0 1.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.004936D+01 Symmetry=ag - MO Center= -5.6D-21, -1.2D-17, -3.1D-12, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.713164 1 C s 24 0.713164 2 C s - 3 -0.032690 1 C s 26 -0.032690 2 C s - - Vector 2 Occ=2.000000D+00 E=-1.004869D+01 Symmetry=b1u - MO Center= -3.0D-18, -2.2D-17, 3.1D-12, r^2= 4.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.714094 1 C s 24 -0.714094 2 C s - 3 -0.070474 1 C s 26 0.070474 2 C s - 4 -0.035829 1 C s 27 0.035829 2 C s - 10 0.025888 1 C pz 33 0.025888 2 C pz - - Vector 3 Occ=2.000000D+00 E=-7.297268D-01 Symmetry=ag - MO Center= -1.6D-17, 2.2D-16, -5.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.301785 1 C s 25 0.301785 2 C s - 3 0.159001 1 C s 26 0.159001 2 C s - 47 0.113194 3 H s 56 0.113194 4 H s - 65 0.113194 5 H s 74 0.113194 6 H s - 7 -0.106811 1 C pz 30 0.106811 2 C pz - - Vector 4 Occ=2.000000D+00 E=-5.509514D-01 Symmetry=b1u - MO Center= 1.2D-30, 1.0D-17, 5.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.439433 1 C s 26 -0.439433 2 C s - 4 -0.333376 1 C s 27 0.333376 2 C s - 2 0.247489 1 C s 10 -0.246962 1 C pz - 25 -0.247489 2 C s 33 -0.246962 2 C pz - 47 0.200816 3 H s 48 0.201052 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.395477D-01 Symmetry=b2u - MO Center= -1.0D-16, 4.2D-16, -3.7D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.328179 1 C py 29 0.328179 2 C py - 47 0.216959 3 H s 56 -0.216959 4 H s - 65 0.216959 5 H s 74 -0.216959 6 H s - 48 0.203713 3 H s 57 -0.203713 4 H s - 66 0.203713 5 H s 75 -0.203713 6 H s - - Vector 6 Occ=2.000000D+00 E=-3.868399D-01 Symmetry=ag - MO Center= -1.3D-16, -8.4D-16, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.417568 1 C pz 30 -0.417568 2 C pz - 47 0.173804 3 H s 56 0.173804 4 H s - 65 0.173804 5 H s 74 0.173804 6 H s - 3 -0.162410 1 C s 26 -0.162410 2 C s - 48 0.147256 3 H s 57 0.147256 4 H s - - Vector 7 Occ=2.000000D+00 E=-3.265942D-01 Symmetry=b3g - MO Center= 5.3D-31, -2.7D-16, 3.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.439343 3 H s 57 -0.439343 4 H s - 66 -0.439343 5 H s 75 0.439343 6 H s - 6 0.304080 1 C py 29 -0.304080 2 C py - 47 0.271310 3 H s 56 -0.271310 4 H s - 65 -0.271310 5 H s 74 0.271310 6 H s - - Vector 8 Occ=2.000000D+00 E=-2.554043D-01 Symmetry=b3u - MO Center= 3.4D-17, 2.0D-18, -5.9D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.408636 1 C px 28 0.408636 2 C px - 8 0.248585 1 C px 31 0.248585 2 C px - 11 0.026518 1 C px 34 0.026518 2 C px - - Vector 9 Occ=0.000000D+00 E=-3.160870D-02 Symmetry=b2g - MO Center= -2.6D-15, -5.5D-16, 1.2D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.425759 1 C px 28 -0.425759 2 C px - 8 0.402084 1 C px 31 -0.402084 2 C px - 11 0.380403 1 C px 34 -0.380403 2 C px - 17 -0.035231 1 C d 1 40 -0.035231 2 C d 1 - 22 -0.032161 1 C d 1 45 -0.032161 2 C d 1 - - Vector 10 Occ=0.000000D+00 E= 1.755675D-02 Symmetry=ag - MO Center= -4.7D-30, -8.6D-16, 1.6D-15, r^2= 1.4D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.352350 1 C s 27 1.352350 2 C s - 49 -0.754981 3 H s 58 -0.754981 4 H s - 67 -0.754981 5 H s 76 -0.754981 6 H s - 3 0.574933 1 C s 26 0.574933 2 C s - 48 -0.453341 3 H s 57 -0.453341 4 H s - - Vector 11 Occ=0.000000D+00 E= 3.621439D-02 Symmetry=b1u - MO Center= 6.6D-16, -3.3D-16, 2.9D-15, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 1.721295 3 H s 58 1.721295 4 H s - 67 -1.721295 5 H s 76 -1.721295 6 H s - 4 -1.014878 1 C s 27 1.014878 2 C s - 3 -0.890454 1 C s 26 0.890454 2 C s - 13 -0.770040 1 C pz 36 -0.770040 2 C pz - - Vector 12 Occ=0.000000D+00 E= 3.860332D-02 Symmetry=b2u - MO Center= 3.1D-17, -6.3D-15, 7.2D-14, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 2.142811 3 H s 58 -2.142811 4 H s - 67 2.142811 5 H s 76 -2.142811 6 H s - 12 -0.883097 1 C py 35 -0.883097 2 C py - 48 0.645175 3 H s 57 -0.645175 4 H s - 66 0.645175 5 H s 75 -0.645175 6 H s - - Vector 13 Occ=0.000000D+00 E= 6.701909D-02 Symmetry=b3g - MO Center= -3.9D-17, 2.9D-13, -1.6D-13, r^2= 2.7D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 6.376659 3 H s 58 -6.376659 4 H s - 67 -6.376659 5 H s 76 6.376659 6 H s - 12 -4.635789 1 C py 35 4.635789 2 C py - 48 1.288677 3 H s 57 -1.288677 4 H s - 66 -1.288677 5 H s 75 1.288677 6 H s - - Vector 14 Occ=0.000000D+00 E= 8.303672D-02 Symmetry=b3u - MO Center= -5.3D-15, -4.9D-16, -1.1D-14, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.618570 1 C px 34 0.618570 2 C px - 5 -0.156221 1 C px 28 -0.156221 2 C px - 8 -0.129850 1 C px 31 -0.129850 2 C px - 53 -0.063465 3 H px 62 -0.063465 4 H px - 71 -0.063465 5 H px 80 -0.063465 6 H px - - Vector 15 Occ=0.000000D+00 E= 9.665151D-02 Symmetry=ag - MO Center= 2.3D-15, -9.4D-15, -1.3D-13, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.735087 1 C pz 36 -1.735087 2 C pz - 4 0.489537 1 C s 27 0.489537 2 C s - 49 -0.104951 3 H s 58 -0.104951 4 H s - 67 -0.104951 5 H s 76 -0.104951 6 H s - 55 -0.101062 3 H pz 64 -0.101062 4 H pz - - Vector 16 Occ=0.000000D+00 E= 1.173090D-01 Symmetry=b1u - MO Center= -8.8D-16, -7.5D-14, 1.2D-11, r^2= 2.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 15.215522 1 C s 27 -15.215522 2 C s - 13 -8.097164 1 C pz 36 -8.097164 2 C pz - 49 4.662504 3 H s 58 4.662504 4 H s - 67 -4.662504 5 H s 76 -4.662504 6 H s - 10 -1.130388 1 C pz 33 -1.130388 2 C pz - - Vector 17 Occ=0.000000D+00 E= 1.255842D-01 Symmetry=b2u - MO Center= 4.1D-28, 1.4D-14, 7.4D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 3.171083 3 H s 58 -3.171083 4 H s - 67 3.171083 5 H s 76 -3.171083 6 H s - 12 -2.137510 1 C py 35 -2.137510 2 C py - 48 1.050311 3 H s 57 -1.050311 4 H s - 66 1.050311 5 H s 75 -1.050311 6 H s - - Vector 18 Occ=0.000000D+00 E= 1.269024D-01 Symmetry=b2g - MO Center= 3.2D-15, -1.6D-16, 1.2D-14, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.348899 1 C px 34 -2.348899 2 C px - 5 -0.203382 1 C px 28 0.203382 2 C px - 8 -0.145670 1 C px 31 0.145670 2 C px - 53 -0.138947 3 H px 62 -0.138947 4 H px - 71 0.138947 5 H px 80 0.138947 6 H px - - Vector 19 Occ=0.000000D+00 E= 1.286656D-01 Symmetry=ag - MO Center= 9.7D-16, -1.6D-14, -1.1D-11, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 4.013960 1 C s 27 4.013960 2 C s - 49 -1.331127 3 H s 58 -1.331127 4 H s - 67 -1.331127 5 H s 76 -1.331127 6 H s - 13 1.264612 1 C pz 36 -1.264612 2 C pz - 48 -1.080566 3 H s 57 -1.080566 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.458533D-01 Symmetry=ag - MO Center= 2.3D-15, 1.3D-14, -4.5D-13, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.445883 1 C s 27 2.445883 2 C s - 48 -1.687475 3 H s 57 -1.687475 4 H s - 66 -1.687475 5 H s 75 -1.687475 6 H s - 3 1.413417 1 C s 26 1.413417 2 C s - 49 -0.479026 3 H s 58 -0.479026 4 H s - - Vector 21 Occ=0.000000D+00 E= 1.709630D-01 Symmetry=b1u - MO Center= 1.9D-16, -1.9D-14, -2.7D-15, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 27.674433 1 C s 27 -27.674433 2 C s - 13 -8.678491 1 C pz 36 -8.678491 2 C pz - 49 2.223252 3 H s 58 2.223252 4 H s - 67 -2.223252 5 H s 76 -2.223252 6 H s - 48 -1.832241 3 H s 57 -1.832241 4 H s - - Vector 22 Occ=0.000000D+00 E= 1.823396D-01 Symmetry=b3g - MO Center= 1.8D-29, -2.3D-13, 1.1D-14, r^2= 1.6D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 7.984462 1 C py 35 -7.984462 2 C py - 49 -6.667173 3 H s 58 6.667173 4 H s - 67 6.667173 5 H s 76 -6.667173 6 H s - 48 -1.800243 3 H s 57 1.800243 4 H s - 66 1.800243 5 H s 75 -1.800243 6 H s - - Vector 23 Occ=0.000000D+00 E= 1.826133D-01 Symmetry=b2u - MO Center= 1.6D-15, 1.1D-13, 7.7D-14, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -1.884198 3 H s 58 1.884198 4 H s - 67 -1.884198 5 H s 76 1.884198 6 H s - 12 1.805281 1 C py 35 1.805281 2 C py - 48 -1.756197 3 H s 57 1.756197 4 H s - 66 -1.756197 5 H s 75 1.756197 6 H s - - Vector 24 Occ=0.000000D+00 E= 2.330155D-01 Symmetry=b1g - MO Center= -1.9D-15, -1.0D-14, 7.2D-15, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.492468 3 H px 62 -0.492468 4 H px - 71 0.492468 5 H px 80 -0.492468 6 H px - 19 0.077099 1 C d -2 42 0.077099 2 C d -2 - 14 0.048421 1 C d -2 37 0.048421 2 C d -2 - - Vector 25 Occ=0.000000D+00 E= 2.374526D-01 Symmetry=b1u - MO Center= -2.3D-16, -4.1D-15, -1.6D-13, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 28.497939 1 C s 27 -28.497939 2 C s - 13 -6.826823 1 C pz 36 -6.826823 2 C pz - 10 4.504317 1 C pz 33 4.504317 2 C pz - 48 -4.432838 3 H s 57 -4.432838 4 H s - 66 4.432838 5 H s 75 4.432838 6 H s - - Vector 26 Occ=0.000000D+00 E= 3.046885D-01 Symmetry=b1u - MO Center= -2.4D-16, -5.4D-14, 2.3D-14, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 10.923914 1 C s 27 -10.923914 2 C s - 13 -5.619256 1 C pz 36 -5.619256 2 C pz - 10 -3.493690 1 C pz 33 -3.493690 2 C pz - 49 2.609057 3 H s 58 2.609057 4 H s - 67 -2.609057 5 H s 76 -2.609057 6 H s - - Vector 27 Occ=0.000000D+00 E= 3.152747D-01 Symmetry=ag - MO Center= 9.5D-17, -5.9D-14, 5.7D-14, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.807199 1 C pz 36 -1.807199 2 C pz - 4 0.859594 1 C s 27 0.859594 2 C s - 55 -0.805159 3 H pz 64 -0.805159 4 H pz - 73 0.805159 5 H pz 82 0.805159 6 H pz - 10 0.540831 1 C pz 33 -0.540831 2 C pz - - Vector 28 Occ=0.000000D+00 E= 3.391155D-01 Symmetry=au - MO Center= -4.1D-17, -7.8D-16, -7.1D-15, r^2= 6.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.048940 3 H px 62 -1.048940 4 H px - 71 -1.048940 5 H px 80 1.048940 6 H px - 19 -0.569754 1 C d -2 42 0.569754 2 C d -2 - 14 0.053103 1 C d -2 37 -0.053103 2 C d -2 - 50 0.025622 3 H px 59 -0.025622 4 H px - - Vector 29 Occ=0.000000D+00 E= 3.563365D-01 Symmetry=b3u - MO Center= 6.1D-16, 2.1D-14, -3.8D-14, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.810019 3 H px 62 0.810019 4 H px - 71 0.810019 5 H px 80 0.810019 6 H px - 8 -0.557627 1 C px 31 -0.557627 2 C px - 11 -0.433214 1 C px 34 -0.433214 2 C px - 5 -0.159576 1 C px 28 -0.159576 2 C px - - Vector 30 Occ=0.000000D+00 E= 3.631079D-01 Symmetry=b3g - MO Center= -6.7D-29, 9.2D-14, -6.4D-14, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 9.059990 1 C py 35 -9.059990 2 C py - 49 -5.911258 3 H s 58 5.911258 4 H s - 67 5.911258 5 H s 76 -5.911258 6 H s - 48 -3.797058 3 H s 57 3.797058 4 H s - 66 3.797058 5 H s 75 -3.797058 6 H s - - Vector 31 Occ=0.000000D+00 E= 3.843360D-01 Symmetry=b2u - MO Center= -6.8D-17, -6.3D-14, -1.2D-13, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 3.242778 3 H s 57 -3.242778 4 H s - 66 3.242778 5 H s 75 -3.242778 6 H s - 49 2.491756 3 H s 58 -2.491756 4 H s - 67 2.491756 5 H s 76 -2.491756 6 H s - 12 -2.479075 1 C py 35 -2.479075 2 C py - - Vector 32 Occ=0.000000D+00 E= 4.387320D-01 Symmetry=ag - MO Center= -2.0D-15, 2.5D-14, -2.8D-13, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 5.011947 1 C s 27 5.011947 2 C s - 48 -4.253223 3 H s 57 -4.253223 4 H s - 66 -4.253223 5 H s 75 -4.253223 6 H s - 3 4.172112 1 C s 26 4.172112 2 C s - 10 1.382976 1 C pz 33 -1.382976 2 C pz - - Vector 33 Occ=0.000000D+00 E= 4.455415D-01 Symmetry=b2g - MO Center= 9.9D-16, 4.2D-15, 1.1D-14, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.574264 1 C px 31 -1.574264 2 C px - 11 1.544921 1 C px 34 -1.544921 2 C px - 53 -0.986056 3 H px 62 -0.986056 4 H px - 71 0.986056 5 H px 80 0.986056 6 H px - 5 0.341938 1 C px 28 -0.341938 2 C px - - Vector 34 Occ=0.000000D+00 E= 4.880936D-01 Symmetry=b3g - MO Center= -7.5D-28, -3.9D-15, 1.5D-13, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 2.468208 1 C py 32 -2.468208 2 C py - 20 -2.336658 1 C d -1 43 -2.336658 2 C d -1 - 48 1.478133 3 H s 57 -1.478133 4 H s - 66 -1.478133 5 H s 75 1.478133 6 H s - 54 -1.302659 3 H py 63 -1.302659 4 H py - - Vector 35 Occ=0.000000D+00 E= 4.888153D-01 Symmetry=b2u - MO Center= 7.9D-16, 7.0D-13, -1.7D-13, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 5.379090 3 H s 57 -5.379090 4 H s - 66 5.379090 5 H s 75 -5.379090 6 H s - 9 -3.073458 1 C py 32 -3.073458 2 C py - 54 -1.644366 3 H py 63 -1.644366 4 H py - 72 -1.644366 5 H py 81 -1.644366 6 H py - - Vector 36 Occ=0.000000D+00 E= 4.979942D-01 Symmetry=b3u - MO Center= 1.7D-15, 4.2D-15, -1.1D-13, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.163504 1 C px 31 1.163504 2 C px - 22 -1.114682 1 C d 1 45 1.114682 2 C d 1 - 53 -0.817685 3 H px 62 -0.817685 4 H px - 71 -0.817685 5 H px 80 -0.817685 6 H px - 11 0.203718 1 C px 34 0.203718 2 C px - - Vector 37 Occ=0.000000D+00 E= 5.152550D-01 Symmetry=b1u - MO Center= -3.4D-15, 5.6D-13, -1.0D-12, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 16.685853 1 C s 27 -16.685853 2 C s - 10 7.490872 1 C pz 33 7.490872 2 C pz - 48 -7.263924 3 H s 57 -7.263924 4 H s - 66 7.263924 5 H s 75 7.263924 6 H s - 13 -1.896806 1 C pz 36 -1.896806 2 C pz - - Vector 38 Occ=0.000000D+00 E= 5.240209D-01 Symmetry=ag - MO Center= -1.4D-15, 2.8D-16, -6.1D-13, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 4.894225 1 C s 26 4.894225 2 C s - 48 -2.505792 3 H s 57 -2.505792 4 H s - 66 -2.505792 5 H s 75 -2.505792 6 H s - 21 -2.369742 1 C d 0 44 -2.369742 2 C d 0 - 55 1.661427 3 H pz 64 1.661427 4 H pz - - Vector 39 Occ=0.000000D+00 E= 5.425171D-01 Symmetry=ag - MO Center= -7.0D-17, 5.6D-14, 4.2D-13, r^2= 7.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.317816 1 C s 26 5.317816 2 C s - 48 -2.504900 3 H s 57 -2.504900 4 H s - 66 -2.504900 5 H s 75 -2.504900 6 H s - 54 1.678980 3 H py 63 -1.678980 4 H py - 72 1.678980 5 H py 81 -1.678980 6 H py - - Vector 40 Occ=0.000000D+00 E= 5.501649D-01 Symmetry=b2u - MO Center= -6.6D-15, -8.4D-13, 6.7D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 5.538147 3 H s 57 -5.538147 4 H s - 66 5.538147 5 H s 75 -5.538147 6 H s - 9 -3.263810 1 C py 32 -3.263810 2 C py - 54 -2.505085 3 H py 63 -2.505085 4 H py - 72 -2.505085 5 H py 81 -2.505085 6 H py - - Vector 41 Occ=0.000000D+00 E= 5.701623D-01 Symmetry=b1g - MO Center= 5.8D-15, 8.9D-15, 1.5D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.353719 3 H px 62 1.353719 4 H px - 71 -1.353719 5 H px 80 1.353719 6 H px - 19 1.310259 1 C d -2 42 1.310259 2 C d -2 - 14 0.031420 1 C d -2 37 0.031420 2 C d -2 - - Vector 42 Occ=0.000000D+00 E= 5.713650D-01 Symmetry=b1u - MO Center= 1.8D-15, -3.3D-12, 8.5D-13, r^2= 6.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 14.341945 1 C s 26 -14.341945 2 C s - 10 -10.545632 1 C pz 33 -10.545632 2 C pz - 48 3.228041 3 H s 57 3.228041 4 H s - 66 -3.228041 5 H s 75 -3.228041 6 H s - 21 3.051976 1 C d 0 44 -3.051976 2 C d 0 - - Vector 43 Occ=0.000000D+00 E= 6.104609D-01 Symmetry=b3g - MO Center= -5.5D-16, 5.5D-12, -6.7D-13, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 12.077856 3 H s 57 -12.077856 4 H s - 66 -12.077856 5 H s 75 12.077856 6 H s - 9 -7.400124 1 C py 32 7.400124 2 C py - 54 -3.850269 3 H py 63 -3.850269 4 H py - 72 3.850269 5 H py 81 3.850269 6 H py - - Vector 44 Occ=0.000000D+00 E= 6.140536D-01 Symmetry=b1u - MO Center= -1.1D-16, -3.1D-13, -1.9D-13, r^2= 6.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 24.122625 1 C s 27 -24.122625 2 C s - 13 -7.193459 1 C pz 36 -7.193459 2 C pz - 48 -2.411007 3 H s 57 -2.411007 4 H s - 66 2.411007 5 H s 75 2.411007 6 H s - 3 2.181138 1 C s 26 -2.181138 2 C s - - Vector 45 Occ=0.000000D+00 E= 6.474857D-01 Symmetry=b2g - MO Center= 7.4D-17, -4.4D-16, 1.2D-13, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 3.189470 1 C d 1 45 3.189470 2 C d 1 - 8 2.078102 1 C px 31 -2.078102 2 C px - 53 1.203973 3 H px 62 1.203973 4 H px - 71 -1.203973 5 H px 80 -1.203973 6 H px - 5 0.152862 1 C px 28 -0.152862 2 C px - - Vector 46 Occ=0.000000D+00 E= 6.928828D-01 Symmetry=b3u - MO Center= 7.2D-16, -2.6D-14, -2.1D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.646749 1 C px 31 1.646749 2 C px - 53 -0.682089 3 H px 62 -0.682089 4 H px - 71 -0.682089 5 H px 80 -0.682089 6 H px - 5 -0.674255 1 C px 28 -0.674255 2 C px - 22 -0.349088 1 C d 1 45 0.349088 2 C d 1 - - Vector 47 Occ=0.000000D+00 E= 7.299630D-01 Symmetry=b1u - MO Center= 1.1D-15, -3.4D-12, 5.9D-13, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 17.650579 1 C pz 33 17.650579 2 C pz - 48 -10.767944 3 H s 57 -10.767944 4 H s - 66 10.767944 5 H s 75 10.767944 6 H s - 3 -9.652441 1 C s 26 9.652441 2 C s - 21 -5.331318 1 C d 0 44 5.331318 2 C d 0 - - Vector 48 Occ=0.000000D+00 E= 7.335674D-01 Symmetry=b3g - MO Center= -2.4D-27, 4.5D-13, 4.3D-13, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -6.754147 3 H s 57 6.754147 4 H s - 66 6.754147 5 H s 75 -6.754147 6 H s - 12 6.504435 1 C py 35 -6.504435 2 C py - 20 6.027742 1 C d -1 43 6.027742 2 C d -1 - 49 -3.715198 3 H s 58 3.715198 4 H s - - Vector 49 Occ=0.000000D+00 E= 7.539542D-01 Symmetry=au - MO Center= 1.2D-15, -6.8D-14, -1.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 3.267525 1 C d -2 42 -3.267525 2 C d -2 - 53 -1.972198 3 H px 62 1.972198 4 H px - 71 1.972198 5 H px 80 -1.972198 6 H px - 50 0.049409 3 H px 59 -0.049409 4 H px - 68 -0.049409 5 H px 77 0.049409 6 H px - - Vector 50 Occ=0.000000D+00 E= 8.295353D-01 Symmetry=ag - MO Center= 3.4D-16, -7.8D-14, 1.2D-13, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 2.267467 1 C pz 33 -2.267467 2 C pz - 55 -1.105120 3 H pz 64 -1.105120 4 H pz - 73 1.105120 5 H pz 82 1.105120 6 H pz - 13 1.042119 1 C pz 36 -1.042119 2 C pz - 3 0.895491 1 C s 26 0.895491 2 C s - - Vector 51 Occ=0.000000D+00 E= 9.103955D-01 Symmetry=b2g - MO Center= -7.9D-16, 5.9D-14, 2.5D-14, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 4.588020 1 C px 31 -4.588020 2 C px - 22 1.585289 1 C d 1 45 1.585289 2 C d 1 - 5 -0.685751 1 C px 28 0.685751 2 C px - 53 -0.534940 3 H px 62 -0.534940 4 H px - 71 0.534940 5 H px 80 0.534940 6 H px - - Vector 52 Occ=0.000000D+00 E= 1.002306D+00 Symmetry=b2u - MO Center= 3.2D-16, 1.4D-13, -8.7D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 7.410588 3 H s 57 -7.410588 4 H s - 66 7.410588 5 H s 75 -7.410588 6 H s - 9 -5.624983 1 C py 32 -5.624983 2 C py - 55 -1.868175 3 H pz 64 1.868175 4 H pz - 73 1.868175 5 H pz 82 -1.868175 6 H pz - - Vector 53 Occ=0.000000D+00 E= 1.036009D+00 Symmetry=b1u - MO Center= 1.1D-16, -7.3D-14, -3.2D-13, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 12.840416 1 C pz 33 12.840416 2 C pz - 48 -7.022655 3 H s 57 -7.022655 4 H s - 66 7.022655 5 H s 75 7.022655 6 H s - 54 2.647445 3 H py 63 -2.647445 4 H py - 72 -2.647445 5 H py 81 2.647445 6 H py - - Vector 54 Occ=0.000000D+00 E= 1.114036D+00 Symmetry=b3g - MO Center= -1.5D-15, 1.7D-13, -3.7D-14, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 12.589195 1 C py 32 -12.589195 2 C py - 20 -7.462239 1 C d -1 43 -7.462239 2 C d -1 - 55 2.388995 3 H pz 64 -2.388995 4 H pz - 73 2.388995 5 H pz 82 -2.388995 6 H pz - 12 1.351874 1 C py 35 -1.351874 2 C py - - Vector 55 Occ=0.000000D+00 E= 1.255451D+00 Symmetry=ag - MO Center= 2.8D-16, -1.5D-12, -2.8D-13, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 6.662917 1 C s 26 6.662917 2 C s - 21 -3.242781 1 C d 0 44 -3.242781 2 C d 0 - 48 -2.865679 3 H s 57 -2.865679 4 H s - 66 -2.865679 5 H s 75 -2.865679 6 H s - 10 2.527617 1 C pz 33 -2.527617 2 C pz - - Vector 56 Occ=0.000000D+00 E= 1.278048D+00 Symmetry=b2u - MO Center= -6.3D-17, 1.3D-12, -8.0D-14, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.656927 3 H s 57 -4.656927 4 H s - 66 4.656927 5 H s 75 -4.656927 6 H s - 9 -4.157115 1 C py 32 -4.157115 2 C py - 20 -2.846630 1 C d -1 43 2.846630 2 C d -1 - 54 -1.147422 3 H py 63 -1.147422 4 H py - - Vector 57 Occ=0.000000D+00 E= 1.279786D+00 Symmetry=b3u - MO Center= -4.4D-16, 6.2D-16, -1.3D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.615161 1 C d 1 40 -0.615161 2 C d 1 - 22 -0.599898 1 C d 1 45 0.599898 2 C d 1 - 8 0.388712 1 C px 31 0.388712 2 C px - 50 -0.189506 3 H px 59 -0.189506 4 H px - 68 -0.189506 5 H px 77 -0.189506 6 H px - - Vector 58 Occ=0.000000D+00 E= 1.298651D+00 Symmetry=b1g - MO Center= 1.1D-16, -7.8D-16, -2.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.681166 1 C d -2 42 0.681166 2 C d -2 - 14 -0.562992 1 C d -2 37 -0.562992 2 C d -2 - 53 -0.282176 3 H px 62 0.282176 4 H px - 71 -0.282176 5 H px 80 0.282176 6 H px - 50 -0.272439 3 H px 59 0.272439 4 H px - - Vector 59 Occ=0.000000D+00 E= 1.449252D+00 Symmetry=b1u - MO Center= 1.9D-16, 2.4D-13, 5.6D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -17.455706 1 C pz 33 -17.455706 2 C pz - 3 16.584232 1 C s 26 -16.584232 2 C s - 4 -14.788221 1 C s 27 14.788221 2 C s - 48 8.276163 3 H s 57 8.276163 4 H s - 66 -8.276163 5 H s 75 -8.276163 6 H s - - Vector 60 Occ=0.000000D+00 E= 1.498205D+00 Symmetry=ag - MO Center= 2.3D-17, 9.8D-14, -2.1D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 6.298001 1 C s 26 6.298001 2 C s - 48 -4.091078 3 H s 57 -4.091078 4 H s - 66 -4.091078 5 H s 75 -4.091078 6 H s - 4 3.086987 1 C s 27 3.086987 2 C s - 10 1.709975 1 C pz 33 -1.709975 2 C pz - - Vector 61 Occ=0.000000D+00 E= 1.564883D+00 Symmetry=b3g - MO Center= 8.0D-16, -3.6D-14, -6.5D-14, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 13.982214 3 H s 57 -13.982214 4 H s - 66 -13.982214 5 H s 75 13.982214 6 H s - 20 -6.710716 1 C d -1 43 -6.710716 2 C d -1 - 12 -5.639915 1 C py 35 5.639915 2 C py - 9 -4.385745 1 C py 32 4.385745 2 C py - - Vector 62 Occ=0.000000D+00 E= 1.594426D+00 Symmetry=au - MO Center= -1.8D-17, 1.3D-14, 7.5D-15, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 2.579965 1 C d -2 42 -2.579965 2 C d -2 - 53 -1.067406 3 H px 62 1.067406 4 H px - 71 1.067406 5 H px 80 -1.067406 6 H px - 14 -0.622457 1 C d -2 37 0.622457 2 C d -2 - 50 -0.352052 3 H px 59 0.352052 4 H px - - Vector 63 Occ=0.000000D+00 E= 1.613983D+00 Symmetry=ag - MO Center= 1.6D-17, 2.7D-14, -2.9D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.111192 1 C s 26 3.111192 2 C s - 10 2.080774 1 C pz 33 -2.080774 2 C pz - 48 -1.325106 3 H s 57 -1.325106 4 H s - 66 -1.325106 5 H s 75 -1.325106 6 H s - 54 0.743719 3 H py 63 -0.743719 4 H py - - Vector 64 Occ=0.000000D+00 E= 1.635951D+00 Symmetry=b2g - MO Center= 3.0D-16, -7.4D-15, 1.5D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.597551 1 C px 34 -0.597551 2 C px - 17 -0.482547 1 C d 1 40 -0.482547 2 C d 1 - 50 0.471040 3 H px 59 0.471040 4 H px - 68 -0.471040 5 H px 77 -0.471040 6 H px - 22 0.324665 1 C d 1 45 0.324665 2 C d 1 - - Vector 65 Occ=0.000000D+00 E= 1.719409D+00 Symmetry=b2u - MO Center= -7.9D-18, 9.3D-14, -3.0D-13, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.250754 3 H s 57 -4.250754 4 H s - 66 4.250754 5 H s 75 -4.250754 6 H s - 9 -3.426000 1 C py 32 -3.426000 2 C py - 54 -1.568296 3 H py 63 -1.568296 4 H py - 72 -1.568296 5 H py 81 -1.568296 6 H py - - Vector 66 Occ=0.000000D+00 E= 1.792850D+00 Symmetry=ag - MO Center= -2.7D-17, -1.0D-13, -1.6D-13, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 8.527135 1 C s 26 8.527135 2 C s - 48 -4.015509 3 H s 57 -4.015509 4 H s - 66 -4.015509 5 H s 75 -4.015509 6 H s - 4 2.084094 1 C s 27 2.084094 2 C s - 10 2.060152 1 C pz 33 -2.060152 2 C pz - - Vector 67 Occ=0.000000D+00 E= 1.836375D+00 Symmetry=b1u - MO Center= -1.8D-16, -5.8D-14, 2.5D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 -20.167548 1 C pz 33 -20.167548 2 C pz - 3 18.960868 1 C s 26 -18.960868 2 C s - 48 7.146256 3 H s 57 7.146256 4 H s - 66 -7.146256 5 H s 75 -7.146256 6 H s - 21 4.411079 1 C d 0 44 -4.411079 2 C d 0 - - Vector 68 Occ=0.000000D+00 E= 1.845882D+00 Symmetry=b3u - MO Center= 6.4D-17, 2.4D-14, -1.3D-14, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.588271 3 H px 59 0.588271 4 H px - 68 0.588271 5 H px 77 0.588271 6 H px - 53 -0.422463 3 H px 62 -0.422463 4 H px - 71 -0.422463 5 H px 80 -0.422463 6 H px - 17 0.405708 1 C d 1 40 -0.405708 2 C d 1 - - Vector 69 Occ=0.000000D+00 E= 1.896237D+00 Symmetry=b3g - MO Center= 1.6D-16, 1.8D-14, 3.3D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 10.821129 1 C py 32 -10.821129 2 C py - 20 -4.689177 1 C d -1 43 -4.689177 2 C d -1 - 48 -3.276071 3 H s 57 3.276071 4 H s - 66 3.276071 5 H s 75 -3.276071 6 H s - 55 1.803096 3 H pz 64 -1.803096 4 H pz - - Vector 70 Occ=0.000000D+00 E= 1.897822D+00 Symmetry=b1u - MO Center= -1.5D-16, -4.2D-14, 8.0D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 10.646818 1 C s 26 -10.646818 2 C s - 4 9.278222 1 C s 27 -9.278222 2 C s - 48 -4.032280 3 H s 57 -4.032280 4 H s - 66 4.032280 5 H s 75 4.032280 6 H s - 13 -1.842132 1 C pz 36 -1.842132 2 C pz - - Vector 71 Occ=0.000000D+00 E= 1.908356D+00 Symmetry=b2u - MO Center= -4.5D-16, 6.1D-14, 7.4D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 4.807565 3 H s 57 -4.807565 4 H s - 66 4.807565 5 H s 75 -4.807565 6 H s - 9 -4.326110 1 C py 32 -4.326110 2 C py - 20 -1.479726 1 C d -1 43 1.479726 2 C d -1 - 54 -1.311361 3 H py 63 -1.311361 4 H py - - Vector 72 Occ=0.000000D+00 E= 1.913292D+00 Symmetry=b1g - MO Center= 4.8D-16, -2.3D-14, -9.7D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.709645 1 C d -2 37 0.709645 2 C d -2 - 53 0.607633 3 H px 62 -0.607633 4 H px - 71 0.607633 5 H px 80 -0.607633 6 H px - 50 -0.570595 3 H px 59 0.570595 4 H px - 68 -0.570595 5 H px 77 0.570595 6 H px - - Vector 73 Occ=0.000000D+00 E= 2.135842D+00 Symmetry=b2g - MO Center= -2.1D-16, 2.1D-14, 1.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.127367 1 C d 1 40 1.127367 2 C d 1 - 22 -1.097357 1 C d 1 45 -1.097357 2 C d 1 - 53 -0.541102 3 H px 62 -0.541102 4 H px - 71 0.541102 5 H px 80 0.541102 6 H px - 8 -0.493237 1 C px 31 0.493237 2 C px - - Vector 74 Occ=0.000000D+00 E= 2.199683D+00 Symmetry=au - MO Center= 5.2D-17, -2.1D-14, 6.3D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.855273 1 C d -2 37 -0.855273 2 C d -2 - 50 -0.590714 3 H px 59 0.590714 4 H px - 68 0.590714 5 H px 77 -0.590714 6 H px - 53 0.385821 3 H px 62 -0.385821 4 H px - 71 -0.385821 5 H px 80 0.385821 6 H px - - Vector 75 Occ=0.000000D+00 E= 2.230331D+00 Symmetry=b1u - MO Center= 1.8D-16, 3.2D-15, -1.5D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 19.645842 1 C s 26 -19.645842 2 C s - 10 -12.891430 1 C pz 33 -12.891430 2 C pz - 4 7.053231 1 C s 27 -7.053231 2 C s - 13 -1.988996 1 C pz 36 -1.988996 2 C pz - 2 -1.843297 1 C s 25 1.843297 2 C s - - Vector 76 Occ=0.000000D+00 E= 2.355065D+00 Symmetry=ag - MO Center= -1.1D-18, 3.1D-14, -3.5D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.139874 1 C s 26 1.139874 2 C s - 21 0.700423 1 C d 0 44 0.700423 2 C d 0 - 7 0.647317 1 C pz 30 -0.647317 2 C pz - 51 0.645221 3 H py 60 -0.645221 4 H py - 69 0.645221 5 H py 78 -0.645221 6 H py - - Vector 77 Occ=0.000000D+00 E= 2.434156D+00 Symmetry=b3g - MO Center= -8.1D-17, 1.9D-13, -2.1D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 6.661212 1 C py 32 -6.661212 2 C py - 20 -6.180603 1 C d -1 43 -6.180603 2 C d -1 - 48 2.947086 3 H s 57 -2.947086 4 H s - 66 -2.947086 5 H s 75 2.947086 6 H s - 54 -1.061736 3 H py 63 -1.061736 4 H py - - Vector 78 Occ=0.000000D+00 E= 2.533283D+00 Symmetry=b1u - MO Center= 7.7D-17, -1.2D-13, 3.0D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 11.393668 1 C s 26 -11.393668 2 C s - 10 -9.550836 1 C pz 33 -9.550836 2 C pz - 48 2.556109 3 H s 57 2.556109 4 H s - 66 -2.556109 5 H s 75 -2.556109 6 H s - 21 1.776640 1 C d 0 44 -1.776640 2 C d 0 - - Vector 79 Occ=0.000000D+00 E= 2.546670D+00 Symmetry=ag - MO Center= -5.1D-18, 6.6D-14, 1.8D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.241399 1 C s 25 1.241399 2 C s - 3 -1.006152 1 C s 26 -1.006152 2 C s - 52 0.663514 3 H pz 61 0.663514 4 H pz - 70 -0.663514 5 H pz 79 -0.663514 6 H pz - 18 -0.635927 1 C d 2 41 -0.635927 2 C d 2 - - Vector 80 Occ=0.000000D+00 E= 2.595307D+00 Symmetry=b2u - MO Center= 5.2D-18, -7.6D-14, 2.0D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 -1.637761 3 H s 57 1.637761 4 H s - 66 -1.637761 5 H s 75 1.637761 6 H s - 9 1.495018 1 C py 32 1.495018 2 C py - 6 1.000732 1 C py 29 1.000732 2 C py - 15 0.901062 1 C d -1 38 -0.901062 2 C d -1 - - Vector 81 Occ=0.000000D+00 E= 3.175872D+00 Symmetry=b1u - MO Center= 2.2D-18, -3.7D-14, -4.9D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 23.779278 1 C s 26 -23.779278 2 C s - 10 -14.412758 1 C pz 33 -14.412758 2 C pz - 4 4.127577 1 C s 27 -4.127577 2 C s - 21 3.490514 1 C d 0 44 -3.490514 2 C d 0 - 48 2.170369 3 H s 57 2.170369 4 H s - - Vector 82 Occ=0.000000D+00 E= 3.188337D+00 Symmetry=b3g - MO Center= 3.7D-17, -4.7D-15, -4.0D-14, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 2.803507 3 H s 57 -2.803507 4 H s - 66 -2.803507 5 H s 75 2.803507 6 H s - 15 -1.913224 1 C d -1 38 -1.913224 2 C d -1 - 9 -1.754476 1 C py 32 1.754476 2 C py - 12 -1.427957 1 C py 35 1.427957 2 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 72.691697552106 0.000000000000 0.000000000000 - 0.000000000000 60.270006716700 0.000000000000 - 0.000000000000 0.000000000000 12.421690835407 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - - 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 -11.645896 -5.822948 -5.822948 0.000000 - 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 -9.117952 -10.721599 -10.721599 12.325246 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.177144 -25.034781 -25.034781 40.892417 - - - Parallel integral file used 22 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 - - - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 288 288 3.79e+04 1.27e+04 1.38e+04 0 0 1926 -number of processes/call 4.86e+01 5.18e+01 1.33e+01 0.00e+00 0.00e+00 -bytes total: 5.68e+07 1.71e+07 3.07e+07 0.00e+00 0.00e+00 1.54e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2097888 bytes - - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, 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, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - - Total times cpu: 3.6s wall: 3.9s -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 57 - current total bytes 0 0 - maximum total bytes 26763808 22513544 - maximum total K-bytes 26764 22514 - maximum total M-bytes 27 23 diff --git a/QA/tests/dft_regscan/dft_regscan.nw b/QA/tests/dft_rscan/dft_rscan.nw similarity index 96% rename from QA/tests/dft_regscan/dft_regscan.nw rename to QA/tests/dft_rscan/dft_rscan.nw index 348fb2c5d6..03059663be 100644 --- a/QA/tests/dft_regscan/dft_regscan.nw +++ b/QA/tests/dft_rscan/dft_rscan.nw @@ -12,7 +12,7 @@ BASIS SPHERICAL * library aug-cc-pvdz END DFT - XC regscan + XC rscan END task dft dft diff --git a/QA/tests/dft_rscan/dft_rscan.out b/QA/tests/dft_rscan/dft_rscan.out new file mode 100644 index 0000000000..4610917d27 --- /dev/null +++ b/QA/tests/dft_rscan/dft_rscan.out @@ -0,0 +1,2396 @@ + argument 1 = dft_rscan.nw + + + + + Northwest Computational Chemistry Package (NWChem) 6.8 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2018 + 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 = ubuntu-SVT13115FLS + program = /home/dmejiar/Software/nwchemgit/bin/LINUX64/nwchem + date = Mon Aug 19 14:32:35 2019 + + compiled = Mon_Aug_19_14:20:20_2019 + source = /home/dmejiar/Software/nwchemgit + nwchem branch = Development + nwchem revision = nwchem_on_git-1002-gb8ef5a23b + ga revision = 5.7.0 + use scalapack = F + input = dft_rscan.nw + prefix = c2h4_pbe. + data base = ./c2h4_pbe.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.66950000 + 2 C 6.0000 0.00000000 0.00000000 -0.66950000 + 3 H 1.0000 0.00000000 0.92890000 1.23210000 + 4 H 1.0000 0.00000000 -0.92890000 1.23210000 + 5 H 1.0000 0.00000000 0.92890000 -1.23210000 + 6 H 1.0000 0.00000000 -0.92890000 -1.23210000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 33.2650928750 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 2 + + Symmetry unique atoms + + 1 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.33900 + 2 Stretch 1 3 1.08599 + 3 Stretch 1 4 1.08599 + 4 Stretch 2 5 1.08599 + 5 Stretch 2 6 1.08599 + 6 Bend 1 2 5 121.20172 + 7 Bend 1 2 6 121.20172 + 8 Bend 2 1 3 121.20172 + 9 Bend 2 1 4 121.20172 + 10 Bend 3 1 4 117.59656 + 11 Bend 5 2 6 117.59656 + 12 Torsion 3 1 2 5 0.00000 + 13 Torsion 3 1 2 6 180.00000 + 14 Torsion 4 1 2 5 180.00000 + 15 Torsion 4 1 2 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + C 0.00000000 0.00000000 0.66950000 + C 0.00000000 0.00000000 -0.66950000 + H 0.00000000 0.92890000 1.23210000 + H 0.00000000 -0.92890000 1.23210000 + H 0.00000000 0.92890000 -1.23210000 + H 0.00000000 -0.92890000 -1.23210000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.53034 | 1.33900 + 3 H | 1 C | 2.05222 | 1.08599 + 4 H | 1 C | 2.05222 | 1.08599 + 5 H | 2 C | 2.05222 | 1.08599 + 6 H | 2 C | 2.05222 | 1.08599 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 3 H | 121.20 + 2 C | 1 C | 4 H | 121.20 + 3 H | 1 C | 4 H | 117.60 + 1 C | 2 C | 5 H | 121.20 + 1 C | 2 C | 6 H | 121.20 + 5 H | 2 C | 6 H | 117.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + ag 18 + au 4 + b1g 4 + b1u 18 + b2g 7 + b2u 12 + b3g 12 + b3u 7 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 82 + number of shells: 38 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + rSCAN Method XC Functional + rSCAN metaGGA Exchange Functional 1.000 + rSCAN Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 94 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -77.33138240 + + Non-variational initial energy + ------------------------------ + + Total energy = -78.441520 + 1-e energy = -167.752829 + 2-e energy = 56.046216 + HOMO = -0.345674 + LUMO = -0.010774 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 ag 7 b3g 8 b3u 9 b2g 10 ag + 11 b1u 12 b2u 13 b3g 14 b3u 15 ag + 16 b1u 17 b2g 18 ag + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + Integral file = ./c2h4_pbe.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 31 Max. records in file = 69575 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.755D+04 #integrals = 9.248D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./c2h4_pbe.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 16 Max. recs in file = 371042 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 10.87 10867704 + Stack Space remaining (MW): 13.11 13106596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -78.5528074177 -1.12D+02 1.47D-02 1.44D-01 1.0 + d= 0,ls=0.0,diis 2 -78.5664339083 -1.36D-02 2.49D-03 9.24D-03 1.2 + d= 0,ls=0.0,diis 3 -78.5670527196 -6.19D-04 9.77D-04 4.71D-03 1.3 + d= 0,ls=0.0,diis 4 -78.5676875452 -6.35D-04 2.31D-04 1.30D-04 1.5 + d= 0,ls=0.0,diis 5 -78.5677068342 -1.93D-05 9.81D-06 4.25D-07 1.7 + d= 0,ls=0.0,diis 6 -78.5677068930 -5.89D-08 1.15D-06 7.88D-10 1.8 + + + Total DFT energy = -78.567706893043 + One electron energy = -170.040566549278 + Coulomb energy = 70.465133038109 + Exchange-Corr. energy = -12.257366256826 + Nuclear repulsion energy = 33.265092874952 + + Numeric. integr. density = 16.000003202566 + + Total iterative time = 1.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 1.0 1.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.005069D+01 Symmetry=ag + MO Center= -4.7D-21, -2.6D-17, -2.6D-13, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713166 1 C s 24 0.713166 2 C s + 3 -0.032686 1 C s 26 -0.032686 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.005002D+01 Symmetry=b1u + MO Center= 1.9D-32, -3.0D-20, 2.6D-13, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714094 1 C s 24 -0.714094 2 C s + 3 -0.070422 1 C s 26 0.070422 2 C s + 4 -0.035799 1 C s 27 0.035799 2 C s + 10 0.025831 1 C pz 33 0.025831 2 C pz + + Vector 3 Occ=2.000000D+00 E=-7.305636D-01 Symmetry=ag + MO Center= -4.4D-17, -2.8D-16, 2.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.302219 1 C s 25 0.302219 2 C s + 3 0.152429 1 C s 26 0.152429 2 C s + 47 0.113220 3 H s 56 0.113220 4 H s + 65 0.113220 5 H s 74 0.113220 6 H s + 7 -0.106971 1 C pz 30 0.106971 2 C pz + + Vector 4 Occ=2.000000D+00 E=-5.516899D-01 Symmetry=b1u + MO Center= 1.2D-30, -1.8D-17, -2.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.436463 1 C s 26 -0.436463 2 C s + 4 -0.337337 1 C s 27 0.337337 2 C s + 10 -0.253041 1 C pz 33 -0.253041 2 C pz + 2 0.247890 1 C s 25 -0.247890 2 C s + 48 0.206910 3 H s 57 0.206910 4 H s + + Vector 5 Occ=2.000000D+00 E=-4.403865D-01 Symmetry=b2u + MO Center= 4.4D-19, -7.4D-16, 3.1D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328360 1 C py 29 0.328360 2 C py + 47 0.216981 3 H s 56 -0.216981 4 H s + 65 0.216981 5 H s 74 -0.216981 6 H s + 48 0.208423 3 H s 57 -0.208423 4 H s + 66 0.208423 5 H s 75 -0.208423 6 H s + + Vector 6 Occ=2.000000D+00 E=-3.877421D-01 Symmetry=ag + MO Center= 8.6D-32, -2.0D-17, -2.8D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.417515 1 C pz 30 -0.417515 2 C pz + 47 0.173747 3 H s 56 0.173747 4 H s + 65 0.173747 5 H s 74 0.173747 6 H s + 3 -0.167529 1 C s 26 -0.167529 2 C s + 48 0.149173 3 H s 57 0.149173 4 H s + + Vector 7 Occ=2.000000D+00 E=-3.271884D-01 Symmetry=b3g + MO Center= 4.0D-31, 8.7D-19, -3.2D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.444288 3 H s 57 -0.444288 4 H s + 66 -0.444288 5 H s 75 0.444288 6 H s + 6 0.304361 1 C py 29 -0.304361 2 C py + 47 0.271470 3 H s 56 -0.271470 4 H s + 65 -0.271470 5 H s 74 0.271470 6 H s + + Vector 8 Occ=2.000000D+00 E=-2.563161D-01 Symmetry=b3u + MO Center= -2.6D-17, -4.6D-16, -1.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.408486 1 C px 28 0.408486 2 C px + 8 0.245202 1 C px 31 0.245202 2 C px + 11 0.027401 1 C px 34 0.027401 2 C px + + Vector 9 Occ=0.000000D+00 E=-3.425102D-02 Symmetry=b2g + MO Center= -3.1D-15, -2.3D-16, 1.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.420837 1 C px 28 -0.420837 2 C px + 11 0.412828 1 C px 34 -0.412828 2 C px + 8 0.393397 1 C px 31 -0.393397 2 C px + 53 0.035540 3 H px 62 0.035540 4 H px + 71 -0.035540 5 H px 80 -0.035540 6 H px + + Vector 10 Occ=0.000000D+00 E= 6.328444D-03 Symmetry=ag + MO Center= 2.1D-16, 3.6D-16, 1.5D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.160548 1 C s 27 1.160548 2 C s + 49 -0.700715 3 H s 58 -0.700715 4 H s + 67 -0.700715 5 H s 76 -0.700715 6 H s + 3 0.389091 1 C s 26 0.389091 2 C s + 48 -0.325883 3 H s 57 -0.325883 4 H s + + Vector 11 Occ=0.000000D+00 E= 2.478168D-02 Symmetry=b1u + MO Center= 1.1D-15, -7.4D-16, 9.0D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.622906 3 H s 58 1.622906 4 H s + 67 -1.622906 5 H s 76 -1.622906 6 H s + 13 -0.821044 1 C pz 36 -0.821044 2 C pz + 3 -0.374165 1 C s 26 0.374165 2 C s + 48 0.353371 3 H s 57 0.353371 4 H s + + Vector 12 Occ=0.000000D+00 E= 2.651416D-02 Symmetry=b2u + MO Center= -1.9D-16, -6.7D-14, -1.9D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.880809 3 H s 58 -1.880809 4 H s + 67 1.880809 5 H s 76 -1.880809 6 H s + 12 -0.687227 1 C py 35 -0.687227 2 C py + 48 0.381331 3 H s 57 -0.381331 4 H s + 66 0.381331 5 H s 75 -0.381331 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.803036D-02 Symmetry=b3g + MO Center= -8.3D-31, -2.0D-14, 2.2D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 5.435928 3 H s 58 -5.435928 4 H s + 67 -5.435928 5 H s 76 5.435928 6 H s + 12 -3.504365 1 C py 35 3.504365 2 C py + 48 0.836335 3 H s 57 -0.836335 4 H s + 66 -0.836335 5 H s 75 0.836335 6 H s + + Vector 14 Occ=0.000000D+00 E= 7.144369D-02 Symmetry=b3u + MO Center= 6.8D-16, -5.2D-16, 7.8D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.618002 1 C px 34 0.618002 2 C px + 5 -0.151751 1 C px 28 -0.151751 2 C px + 8 -0.149603 1 C px 31 -0.149603 2 C px + 53 -0.053477 3 H px 62 -0.053477 4 H px + 71 -0.053477 5 H px 80 -0.053477 6 H px + + Vector 15 Occ=0.000000D+00 E= 8.553045D-02 Symmetry=ag + MO Center= 2.2D-15, 2.3D-15, -5.0D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.735299 1 C pz 36 -1.735299 2 C pz + 4 0.530865 1 C s 27 0.530865 2 C s + 3 0.145447 1 C s 26 0.145447 2 C s + 49 -0.131922 3 H s 58 -0.131922 4 H s + 67 -0.131922 5 H s 76 -0.131922 6 H s + + Vector 16 Occ=0.000000D+00 E= 1.120651D-01 Symmetry=b1u + MO Center= 4.6D-17, 7.1D-14, -1.5D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.763869 1 C s 27 -15.763869 2 C s + 13 -8.258010 1 C pz 36 -8.258010 2 C pz + 49 4.722762 3 H s 58 4.722762 4 H s + 67 -4.722762 5 H s 76 -4.722762 6 H s + 10 -1.072778 1 C pz 33 -1.072778 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.183654D-01 Symmetry=b2g + MO Center= 5.0D-29, 3.5D-18, -6.4D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.322455 1 C px 34 -2.322455 2 C px + 5 -0.210616 1 C px 28 0.210616 2 C px + 8 -0.164679 1 C px 31 0.164679 2 C px + 53 -0.112924 3 H px 62 -0.112924 4 H px + 71 0.112924 5 H px 80 0.112924 6 H px + + Vector 18 Occ=0.000000D+00 E= 1.201562D-01 Symmetry=b2u + MO Center= -2.7D-31, -9.6D-15, 4.1D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 3.372842 3 H s 58 -3.372842 4 H s + 67 3.372842 5 H s 76 -3.372842 6 H s + 12 -2.268642 1 C py 35 -2.268642 2 C py + 48 1.238165 3 H s 57 -1.238165 4 H s + 66 1.238165 5 H s 75 -1.238165 6 H s + + Vector 19 Occ=0.000000D+00 E= 1.238140D-01 Symmetry=ag + MO Center= -2.2D-19, 4.4D-14, 1.7D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.317500 1 C s 27 4.317500 2 C s + 49 -1.396616 3 H s 58 -1.396616 4 H s + 67 -1.396616 5 H s 76 -1.396616 6 H s + 48 -1.324468 3 H s 57 -1.324468 4 H s + 66 -1.324468 5 H s 75 -1.324468 6 H s + + Vector 20 Occ=0.000000D+00 E= 1.368744D-01 Symmetry=ag + MO Center= -3.2D-15, -9.3D-15, -2.2D-14, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.021526 1 C s 27 2.021526 2 C s + 48 -1.609946 3 H s 57 -1.609946 4 H s + 66 -1.609946 5 H s 75 -1.609946 6 H s + 3 1.357241 1 C s 26 1.357241 2 C s + 55 0.398396 3 H pz 64 0.398396 4 H pz + + Vector 21 Occ=0.000000D+00 E= 1.604040D-01 Symmetry=b3g + MO Center= 2.4D-28, 1.2D-13, -1.8D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.780030 1 C py 35 -8.780030 2 C py + 49 -7.579773 3 H s 58 7.579773 4 H s + 67 7.579773 5 H s 76 -7.579773 6 H s + 48 -2.332641 3 H s 57 2.332641 4 H s + 66 2.332641 5 H s 75 -2.332641 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.610481D-01 Symmetry=b1u + MO Center= 3.3D-18, 1.2D-15, -1.8D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 27.048250 1 C s 27 -27.048250 2 C s + 13 -8.232783 1 C pz 36 -8.232783 2 C pz + 48 -1.921381 3 H s 49 1.916811 3 H s + 57 -1.921381 4 H s 58 1.916811 4 H s + 66 1.921381 5 H s 67 -1.916811 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.732253D-01 Symmetry=b2u + MO Center= 4.5D-29, 2.5D-14, 2.2D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.781597 3 H s 57 1.781597 4 H s + 66 -1.781597 5 H s 75 1.781597 6 H s + 49 -1.754847 3 H s 58 1.754847 4 H s + 67 -1.754847 5 H s 76 1.754847 6 H s + 12 1.709472 1 C py 35 1.709472 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.218847D-01 Symmetry=b1g + MO Center= -6.8D-17, -1.0D-14, 1.4D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.538750 3 H px 62 -0.538750 4 H px + 71 0.538750 5 H px 80 -0.538750 6 H px + 14 0.048811 1 C d -2 37 0.048811 2 C d -2 + 19 0.033225 1 C d -2 42 0.033225 2 C d -2 + + Vector 25 Occ=0.000000D+00 E= 2.276757D-01 Symmetry=b1u + MO Center= 1.2D-15, -3.8D-14, 2.3D-13, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 28.094161 1 C s 27 -28.094161 2 C s + 13 -6.695049 1 C pz 36 -6.695049 2 C pz + 10 4.547429 1 C pz 33 4.547429 2 C pz + 48 -4.389881 3 H s 57 -4.389881 4 H s + 66 4.389881 5 H s 75 4.389881 6 H s + + Vector 26 Occ=0.000000D+00 E= 2.987120D-01 Symmetry=b1u + MO Center= -1.1D-15, 2.5D-13, 1.9D-12, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.139068 1 C s 27 -12.139068 2 C s + 13 -6.072639 1 C pz 36 -6.072639 2 C pz + 10 -3.345359 1 C pz 33 -3.345359 2 C pz + 49 2.786563 3 H s 58 2.786563 4 H s + 67 -2.786563 5 H s 76 -2.786563 6 H s + + Vector 27 Occ=0.000000D+00 E= 3.074453D-01 Symmetry=ag + MO Center= -9.0D-17, -5.6D-17, -2.3D-12, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.841699 1 C pz 36 -1.841699 2 C pz + 4 0.883905 1 C s 27 0.883905 2 C s + 55 -0.864875 3 H pz 64 -0.864875 4 H pz + 73 0.864875 5 H pz 82 0.864875 6 H pz + 10 0.543236 1 C pz 33 -0.543236 2 C pz + + Vector 28 Occ=0.000000D+00 E= 3.170940D-01 Symmetry=au + MO Center= -5.0D-28, -3.9D-31, -1.5D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.151320 3 H px 62 -1.151320 4 H px + 71 -1.151320 5 H px 80 1.151320 6 H px + 19 -0.741452 1 C d -2 42 0.741452 2 C d -2 + 14 0.057332 1 C d -2 37 -0.057332 2 C d -2 + + Vector 29 Occ=0.000000D+00 E= 3.424793D-01 Symmetry=b3u + MO Center= -5.5D-17, 2.6D-15, -5.6D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.857680 3 H px 62 0.857680 4 H px + 71 0.857680 5 H px 80 0.857680 6 H px + 8 -0.635683 1 C px 31 -0.635683 2 C px + 11 -0.441652 1 C px 34 -0.441652 2 C px + 5 -0.154407 1 C px 28 -0.154407 2 C px + + Vector 30 Occ=0.000000D+00 E= 3.478295D-01 Symmetry=b3g + MO Center= 2.0D-16, -3.6D-13, 6.3D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.843192 1 C py 35 -8.843192 2 C py + 49 -5.738829 3 H s 58 5.738829 4 H s + 67 5.738829 5 H s 76 -5.738829 6 H s + 48 -3.969484 3 H s 57 3.969484 4 H s + 66 3.969484 5 H s 75 -3.969484 6 H s + + Vector 31 Occ=0.000000D+00 E= 3.738784D-01 Symmetry=b2u + MO Center= -2.7D-16, -4.0D-13, -8.2D-13, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.939791 3 H s 57 -2.939791 4 H s + 66 2.939791 5 H s 75 -2.939791 6 H s + 49 2.506572 3 H s 58 -2.506572 4 H s + 67 2.506572 5 H s 76 -2.506572 6 H s + 12 -2.447690 1 C py 35 -2.447690 2 C py + + Vector 32 Occ=0.000000D+00 E= 4.283184D-01 Symmetry=ag + MO Center= -7.6D-16, -2.7D-13, 6.6D-13, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.021277 1 C s 27 5.021277 2 C s + 3 4.414086 1 C s 26 4.414086 2 C s + 48 -4.352486 3 H s 57 -4.352486 4 H s + 66 -4.352486 5 H s 75 -4.352486 6 H s + 10 1.434838 1 C pz 33 -1.434838 2 C pz + + Vector 33 Occ=0.000000D+00 E= 4.314034D-01 Symmetry=b2g + MO Center= -2.9D-15, 4.3D-15, -2.1D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.579800 1 C px 34 -1.579800 2 C px + 8 1.542113 1 C px 31 -1.542113 2 C px + 53 -1.057380 3 H px 62 -1.057380 4 H px + 71 1.057380 5 H px 80 1.057380 6 H px + 5 0.322336 1 C px 28 -0.322336 2 C px + + Vector 34 Occ=0.000000D+00 E= 4.535279D-01 Symmetry=b3g + MO Center= -1.6D-16, -5.7D-13, 4.2D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.147966 1 C py 32 -3.147966 2 C py + 20 -2.780398 1 C d -1 43 -2.780398 2 C d -1 + 48 1.402653 3 H s 57 -1.402653 4 H s + 66 -1.402653 5 H s 75 1.402653 6 H s + 55 1.319045 3 H pz 64 -1.319045 4 H pz + + Vector 35 Occ=0.000000D+00 E= 4.635199D-01 Symmetry=b2u + MO Center= 6.1D-16, 8.1D-13, -3.6D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.118458 3 H s 57 -5.118458 4 H s + 66 5.118458 5 H s 75 -5.118458 6 H s + 9 -2.957998 1 C py 32 -2.957998 2 C py + 20 -1.562140 1 C d -1 43 1.562140 2 C d -1 + 54 -1.418035 3 H py 63 -1.418035 4 H py + + Vector 36 Occ=0.000000D+00 E= 4.879896D-01 Symmetry=b3u + MO Center= 1.5D-15, 3.2D-15, -1.3D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189516 1 C px 31 1.189516 2 C px + 22 -1.126819 1 C d 1 45 1.126819 2 C d 1 + 53 -0.804657 3 H px 62 -0.804657 4 H px + 71 -0.804657 5 H px 80 -0.804657 6 H px + 11 0.184266 1 C px 34 0.184266 2 C px + + Vector 37 Occ=0.000000D+00 E= 4.985264D-01 Symmetry=b1u + MO Center= 1.2D-16, -6.4D-13, -1.1D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.912025 1 C s 27 -12.912025 2 C s + 3 6.177503 1 C s 26 -6.177503 2 C s + 48 -5.624994 3 H s 57 -5.624994 4 H s + 66 5.624994 5 H s 75 5.624994 6 H s + 10 3.354765 1 C pz 33 3.354765 2 C pz + + Vector 38 Occ=0.000000D+00 E= 5.014200D-01 Symmetry=ag + MO Center= -3.3D-15, 1.2D-10, -8.3D-12, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.721760 1 C d 0 44 1.721760 2 C d 0 + 54 1.355981 3 H py 63 -1.355981 4 H py + 72 1.355981 5 H py 81 -1.355981 6 H py + 4 0.999826 1 C s 27 0.999826 2 C s + 23 0.959113 1 C d 2 46 0.959113 2 C d 2 + + Vector 39 Occ=0.000000D+00 E= 5.021131D-01 Symmetry=b2u + MO Center= -3.0D-16, -1.3D-10, -1.3D-12, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.083658 3 H s 57 -6.083658 4 H s + 66 6.083658 5 H s 75 -6.083658 6 H s + 9 -3.590510 1 C py 32 -3.590510 2 C py + 54 -2.677428 3 H py 63 -2.677428 4 H py + 72 -2.677428 5 H py 81 -2.677428 6 H py + + Vector 40 Occ=0.000000D+00 E= 5.096819D-01 Symmetry=ag + MO Center= 2.1D-15, 5.9D-12, 7.3D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.117000 1 C s 26 7.117000 2 C s + 48 -3.415985 3 H s 57 -3.415985 4 H s + 66 -3.415985 5 H s 75 -3.415985 6 H s + 21 -1.701881 1 C d 0 44 -1.701881 2 C d 0 + 55 1.551793 3 H pz 64 1.551793 4 H pz + + Vector 41 Occ=0.000000D+00 E= 5.333702D-01 Symmetry=b1u + MO Center= 3.2D-15, -3.6D-12, 2.2D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 12.580968 1 C s 26 -12.580968 2 C s + 10 -11.775270 1 C pz 33 -11.775270 2 C pz + 4 -10.510109 1 C s 27 10.510109 2 C s + 48 5.513032 3 H s 57 5.513032 4 H s + 66 -5.513032 5 H s 75 -5.513032 6 H s + + Vector 42 Occ=0.000000D+00 E= 5.454534D-01 Symmetry=b1g + MO Center= 1.1D-16, 2.9D-14, 1.5D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.343259 3 H px 62 1.343259 4 H px + 71 -1.343259 5 H px 80 1.343259 6 H px + 19 1.319301 1 C d -2 42 1.319301 2 C d -2 + + Vector 43 Occ=0.000000D+00 E= 5.640492D-01 Symmetry=b3g + MO Center= 5.7D-16, 6.7D-12, 7.7D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 11.403215 3 H s 57 -11.403215 4 H s + 66 -11.403215 5 H s 75 11.403215 6 H s + 9 -7.982762 1 C py 32 7.982762 2 C py + 54 -3.740694 3 H py 63 -3.740694 4 H py + 72 3.740694 5 H py 81 3.740694 6 H py + + Vector 44 Occ=0.000000D+00 E= 5.926348D-01 Symmetry=b1u + MO Center= 5.8D-16, -3.2D-13, -1.1D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 24.742361 1 C s 27 -24.742361 2 C s + 13 -7.276327 1 C pz 36 -7.276327 2 C pz + 48 -3.690508 3 H s 57 -3.690508 4 H s + 66 3.690508 5 H s 75 3.690508 6 H s + 3 2.198775 1 C s 26 -2.198775 2 C s + + Vector 45 Occ=0.000000D+00 E= 6.294849D-01 Symmetry=b2g + MO Center= 2.1D-15, 1.8D-13, 2.1D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.172824 1 C d 1 45 3.172824 2 C d 1 + 8 2.064871 1 C px 31 -2.064871 2 C px + 53 1.168873 3 H px 62 1.168873 4 H px + 71 -1.168873 5 H px 80 -1.168873 6 H px + 5 0.184646 1 C px 28 -0.184646 2 C px + + Vector 46 Occ=0.000000D+00 E= 6.843593D-01 Symmetry=b3u + MO Center= 5.0D-16, -2.6D-14, -7.3D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.600152 1 C px 31 1.600152 2 C px + 5 -0.684197 1 C px 28 -0.684197 2 C px + 53 -0.644854 3 H px 62 -0.644854 4 H px + 71 -0.644854 5 H px 80 -0.644854 6 H px + 22 -0.315355 1 C d 1 45 0.315355 2 C d 1 + + Vector 47 Occ=0.000000D+00 E= 6.942367D-01 Symmetry=b1u + MO Center= -6.8D-16, 1.6D-12, -3.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 18.201343 1 C pz 33 18.201343 2 C pz + 3 -10.848540 1 C s 26 10.848540 2 C s + 48 -10.395758 3 H s 57 -10.395758 4 H s + 66 10.395758 5 H s 75 10.395758 6 H s + 21 -5.365414 1 C d 0 44 5.365414 2 C d 0 + + Vector 48 Occ=0.000000D+00 E= 7.094537D-01 Symmetry=b3g + MO Center= 1.7D-26, -3.1D-12, 2.7D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 7.883229 3 H s 57 -7.883229 4 H s + 66 -7.883229 5 H s 75 7.883229 6 H s + 12 -6.861571 1 C py 35 6.861571 2 C py + 20 -6.202099 1 C d -1 43 -6.202099 2 C d -1 + 49 3.968905 3 H s 58 -3.968905 4 H s + + Vector 49 Occ=0.000000D+00 E= 7.229772D-01 Symmetry=au + MO Center= -2.3D-16, -2.5D-13, -1.7D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.271029 1 C d -2 42 -3.271029 2 C d -2 + 53 -1.933277 3 H px 62 1.933277 4 H px + 71 1.933277 5 H px 80 -1.933277 6 H px + 50 0.049649 3 H px 59 -0.049649 4 H px + 68 -0.049649 5 H px 77 0.049649 6 H px + + Vector 50 Occ=0.000000D+00 E= 8.118939D-01 Symmetry=ag + MO Center= 2.9D-16, -3.8D-14, -1.7D-13, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.282557 1 C pz 33 -2.282557 2 C pz + 3 1.102121 1 C s 26 1.102121 2 C s + 55 -1.055266 3 H pz 64 -1.055266 4 H pz + 73 1.055266 5 H pz 82 1.055266 6 H pz + 13 1.047604 1 C pz 36 -1.047604 2 C pz + + Vector 51 Occ=0.000000D+00 E= 8.998479D-01 Symmetry=b2g + MO Center= -8.0D-16, 5.9D-14, -2.4D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.604770 1 C px 31 -4.604770 2 C px + 22 1.643442 1 C d 1 45 1.643442 2 C d 1 + 5 -0.688501 1 C px 28 0.688501 2 C px + 53 -0.498355 3 H px 62 -0.498355 4 H px + 71 0.498355 5 H px 80 0.498355 6 H px + + Vector 52 Occ=0.000000D+00 E= 9.907279D-01 Symmetry=b2u + MO Center= 3.9D-17, 1.2D-13, 8.7D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 7.209381 3 H s 57 -7.209381 4 H s + 66 7.209381 5 H s 75 -7.209381 6 H s + 9 -5.470345 1 C py 32 -5.470345 2 C py + 55 -1.845801 3 H pz 64 1.845801 4 H pz + 73 1.845801 5 H pz 82 -1.845801 6 H pz + + Vector 53 Occ=0.000000D+00 E= 1.020914D+00 Symmetry=b1u + MO Center= -1.9D-16, 6.7D-13, 6.8D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.782257 1 C pz 33 12.782257 2 C pz + 48 -7.074449 3 H s 57 -7.074449 4 H s + 66 7.074449 5 H s 75 7.074449 6 H s + 54 2.637369 3 H py 63 -2.637369 4 H py + 72 -2.637369 5 H py 81 2.637369 6 H py + + Vector 54 Occ=0.000000D+00 E= 1.088669D+00 Symmetry=b3g + MO Center= -8.5D-16, -5.8D-13, -4.2D-15, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 12.379397 1 C py 32 -12.379397 2 C py + 20 -7.410715 1 C d -1 43 -7.410715 2 C d -1 + 55 2.289767 3 H pz 64 -2.289767 4 H pz + 73 2.289767 5 H pz 82 -2.289767 6 H pz + 12 1.314496 1 C py 35 -1.314496 2 C py + + Vector 55 Occ=0.000000D+00 E= 1.245675D+00 Symmetry=ag + MO Center= 2.5D-16, -1.6D-12, 1.0D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.535236 1 C s 26 6.535236 2 C s + 21 -3.214299 1 C d 0 44 -3.214299 2 C d 0 + 48 -2.800021 3 H s 57 -2.800021 4 H s + 66 -2.800021 5 H s 75 -2.800021 6 H s + 10 2.523174 1 C pz 33 -2.523174 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.259609D+00 Symmetry=b2u + MO Center= 1.4D-15, 1.3D-12, -1.8D-14, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.849810 3 H s 57 -4.849810 4 H s + 66 4.849810 5 H s 75 -4.849810 6 H s + 9 -4.301308 1 C py 32 -4.301308 2 C py + 20 -2.810535 1 C d -1 43 2.810535 2 C d -1 + 54 -1.201706 3 H py 63 -1.201706 4 H py + + Vector 57 Occ=0.000000D+00 E= 1.276108D+00 Symmetry=b3u + MO Center= -3.6D-16, -9.7D-16, -8.6D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.613581 1 C d 1 40 -0.613581 2 C d 1 + 22 -0.597861 1 C d 1 45 0.597861 2 C d 1 + 8 0.390438 1 C px 31 0.390438 2 C px + 50 -0.192023 3 H px 59 -0.192023 4 H px + 68 -0.192023 5 H px 77 -0.192023 6 H px + + Vector 58 Occ=0.000000D+00 E= 1.294417D+00 Symmetry=b1g + MO Center= -1.3D-15, 7.3D-16, 8.4D-16, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.677323 1 C d -2 42 0.677323 2 C d -2 + 14 -0.562860 1 C d -2 37 -0.562860 2 C d -2 + 53 -0.279825 3 H px 62 0.279825 4 H px + 71 -0.279825 5 H px 80 0.279825 6 H px + 50 -0.272784 3 H px 59 0.272784 4 H px + + Vector 59 Occ=0.000000D+00 E= 1.428250D+00 Symmetry=b1u + MO Center= 5.9D-16, 2.9D-13, -6.5D-13, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -17.860501 1 C pz 33 -17.860501 2 C pz + 3 16.858498 1 C s 26 -16.858498 2 C s + 4 -14.509459 1 C s 27 14.509459 2 C s + 48 8.402346 3 H s 57 8.402346 4 H s + 66 -8.402346 5 H s 75 -8.402346 6 H s + + Vector 60 Occ=0.000000D+00 E= 1.491796D+00 Symmetry=ag + MO Center= 2.5D-17, 1.4D-13, 3.0D-13, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.304627 1 C s 26 6.304627 2 C s + 48 -4.084340 3 H s 57 -4.084340 4 H s + 66 -4.084340 5 H s 75 -4.084340 6 H s + 4 3.073319 1 C s 27 3.073319 2 C s + 10 1.698766 1 C pz 33 -1.698766 2 C pz + + Vector 61 Occ=0.000000D+00 E= 1.552635D+00 Symmetry=b3g + MO Center= 8.5D-16, -4.1D-14, -9.9D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 13.877702 3 H s 57 -13.877702 4 H s + 66 -13.877702 5 H s 75 13.877702 6 H s + 20 -6.625880 1 C d -1 43 -6.625880 2 C d -1 + 12 -5.632198 1 C py 35 5.632198 2 C py + 9 -4.413732 1 C py 32 4.413732 2 C py + + Vector 62 Occ=0.000000D+00 E= 1.584481D+00 Symmetry=au + MO Center= -7.7D-16, 1.3D-14, 5.6D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.535069 1 C d -2 42 -2.535069 2 C d -2 + 53 -1.039287 3 H px 62 1.039287 4 H px + 71 1.039287 5 H px 80 -1.039287 6 H px + 14 -0.623352 1 C d -2 37 0.623352 2 C d -2 + 50 -0.352173 3 H px 59 0.352173 4 H px + + Vector 63 Occ=0.000000D+00 E= 1.609239D+00 Symmetry=ag + MO Center= 4.8D-18, 1.5D-14, 1.2D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.335013 1 C s 26 3.335013 2 C s + 10 2.137201 1 C pz 33 -2.137201 2 C pz + 48 -1.437764 3 H s 57 -1.437764 4 H s + 66 -1.437764 5 H s 75 -1.437764 6 H s + 54 0.766743 3 H py 63 -0.766743 4 H py + + Vector 64 Occ=0.000000D+00 E= 1.630286D+00 Symmetry=b2g + MO Center= 1.3D-16, -5.5D-15, 1.5D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.593237 1 C px 34 -0.593237 2 C px + 17 -0.473805 1 C d 1 40 -0.473805 2 C d 1 + 50 0.474611 3 H px 59 0.474611 4 H px + 68 -0.474611 5 H px 77 -0.474611 6 H px + 22 0.322274 1 C d 1 45 0.322274 2 C d 1 + + Vector 65 Occ=0.000000D+00 E= 1.709788D+00 Symmetry=b2u + MO Center= 1.8D-17, 6.1D-14, -3.2D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.206063 3 H s 57 -4.206063 4 H s + 66 4.206063 5 H s 75 -4.206063 6 H s + 9 -3.415183 1 C py 32 -3.415183 2 C py + 54 -1.541915 3 H py 63 -1.541915 4 H py + 72 -1.541915 5 H py 81 -1.541915 6 H py + + Vector 66 Occ=0.000000D+00 E= 1.782875D+00 Symmetry=ag + MO Center= -2.2D-18, 8.9D-15, -6.0D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 8.467771 1 C s 26 8.467771 2 C s + 48 -3.988072 3 H s 57 -3.988072 4 H s + 66 -3.988072 5 H s 75 -3.988072 6 H s + 4 2.061794 1 C s 27 2.061794 2 C s + 10 2.022985 1 C pz 33 -2.022985 2 C pz + + Vector 67 Occ=0.000000D+00 E= 1.828035D+00 Symmetry=b1u + MO Center= -3.3D-16, -2.4D-14, -3.9D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -20.076343 1 C pz 33 -20.076343 2 C pz + 3 18.952781 1 C s 26 -18.952781 2 C s + 48 7.060547 3 H s 57 7.060547 4 H s + 66 -7.060547 5 H s 75 -7.060547 6 H s + 21 4.363899 1 C d 0 44 -4.363899 2 C d 0 + + Vector 68 Occ=0.000000D+00 E= 1.838380D+00 Symmetry=b3u + MO Center= 5.0D-17, 4.1D-14, -1.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.587658 3 H px 59 0.587658 4 H px + 68 0.587658 5 H px 77 0.587658 6 H px + 53 -0.412999 3 H px 62 -0.412999 4 H px + 71 -0.412999 5 H px 80 -0.412999 6 H px + 17 0.408241 1 C d 1 40 -0.408241 2 C d 1 + + Vector 69 Occ=0.000000D+00 E= 1.882570D+00 Symmetry=b3g + MO Center= 2.2D-16, 2.8D-12, -2.9D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 10.676255 1 C py 32 -10.676255 2 C py + 20 -4.537251 1 C d -1 43 -4.537251 2 C d -1 + 48 -3.321442 3 H s 57 3.321442 4 H s + 66 3.321442 5 H s 75 -3.321442 6 H s + 55 1.762198 3 H pz 64 -1.762198 4 H pz + + Vector 70 Occ=0.000000D+00 E= 1.888256D+00 Symmetry=b1u + MO Center= -2.6D-17, -2.8D-12, 6.9D-15, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 10.633547 1 C s 26 -10.633547 2 C s + 4 9.500780 1 C s 27 -9.500780 2 C s + 48 -4.043594 3 H s 57 -4.043594 4 H s + 66 4.043594 5 H s 75 4.043594 6 H s + 13 -1.900830 1 C pz 36 -1.900830 2 C pz + + Vector 71 Occ=0.000000D+00 E= 1.902658D+00 Symmetry=b2u + MO Center= -5.6D-17, 3.1D-16, 3.3D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.744575 3 H s 57 -4.744575 4 H s + 66 4.744575 5 H s 75 -4.744575 6 H s + 9 -4.278290 1 C py 32 -4.278290 2 C py + 20 -1.486984 1 C d -1 43 1.486984 2 C d -1 + 54 -1.285517 3 H py 63 -1.285517 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.903075D+00 Symmetry=b1g + MO Center= 8.9D-18, -4.0D-14, -1.2D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.709991 1 C d -2 37 0.709991 2 C d -2 + 53 0.592472 3 H px 62 -0.592472 4 H px + 71 0.592472 5 H px 80 -0.592472 6 H px + 50 -0.570342 3 H px 59 0.570342 4 H px + 68 -0.570342 5 H px 77 0.570342 6 H px + + Vector 73 Occ=0.000000D+00 E= 2.129737D+00 Symmetry=b2g + MO Center= -3.3D-16, 2.1D-14, 1.2D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.130820 1 C d 1 40 1.130820 2 C d 1 + 22 -1.089122 1 C d 1 45 -1.089122 2 C d 1 + 53 -0.527345 3 H px 62 -0.527345 4 H px + 71 0.527345 5 H px 80 0.527345 6 H px + 8 -0.504769 1 C px 31 0.504769 2 C px + + Vector 74 Occ=0.000000D+00 E= 2.192873D+00 Symmetry=au + MO Center= 1.1D-16, -2.2D-14, 6.8D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.854627 1 C d -2 37 -0.854627 2 C d -2 + 50 -0.590803 3 H px 59 0.590803 4 H px + 68 0.590803 5 H px 77 -0.590803 6 H px + 53 0.367204 3 H px 62 -0.367204 4 H px + 71 -0.367204 5 H px 80 0.367204 6 H px + + Vector 75 Occ=0.000000D+00 E= 2.220079D+00 Symmetry=b1u + MO Center= 2.3D-16, 2.6D-14, 3.9D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 19.362889 1 C s 26 -19.362889 2 C s + 10 -12.800112 1 C pz 33 -12.800112 2 C pz + 4 7.011612 1 C s 27 -7.011612 2 C s + 13 -1.979713 1 C pz 36 -1.979713 2 C pz + 2 -1.821711 1 C s 25 1.821711 2 C s + + Vector 76 Occ=0.000000D+00 E= 2.349636D+00 Symmetry=ag + MO Center= 1.1D-17, -1.4D-14, -2.5D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145612 1 C s 26 1.145612 2 C s + 21 0.703302 1 C d 0 44 0.703302 2 C d 0 + 7 0.651853 1 C pz 30 -0.651853 2 C pz + 51 0.651261 3 H py 60 -0.651261 4 H py + 69 0.651261 5 H py 78 -0.651261 6 H py + + Vector 77 Occ=0.000000D+00 E= 2.420650D+00 Symmetry=b3g + MO Center= 1.4D-17, 2.5D-13, -3.9D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 6.582135 1 C py 32 -6.582135 2 C py + 20 -6.117936 1 C d -1 43 -6.117936 2 C d -1 + 48 2.931701 3 H s 57 -2.931701 4 H s + 66 -2.931701 5 H s 75 2.931701 6 H s + 54 -1.049217 3 H py 63 -1.049217 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.525527D+00 Symmetry=b1u + MO Center= 1.2D-16, -1.3D-13, -3.1D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 11.363391 1 C s 26 -11.363391 2 C s + 10 -9.556597 1 C pz 33 -9.556597 2 C pz + 48 2.590715 3 H s 57 2.590715 4 H s + 66 -2.590715 5 H s 75 -2.590715 6 H s + 21 1.789308 1 C d 0 44 -1.789308 2 C d 0 + + Vector 79 Occ=0.000000D+00 E= 2.535087D+00 Symmetry=ag + MO Center= -4.3D-18, 1.0D-14, 3.5D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243119 1 C s 25 1.243119 2 C s + 3 -0.962504 1 C s 26 -0.962504 2 C s + 52 0.665531 3 H pz 61 0.665531 4 H pz + 70 -0.665531 5 H pz 79 -0.665531 6 H pz + 18 -0.638314 1 C d 2 41 -0.638314 2 C d 2 + + Vector 80 Occ=0.000000D+00 E= 2.586871D+00 Symmetry=b2u + MO Center= 1.3D-17, -9.1D-15, 3.9D-13, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.669848 3 H s 57 1.669848 4 H s + 66 -1.669848 5 H s 75 1.669848 6 H s + 9 1.521716 1 C py 32 1.521716 2 C py + 6 1.001319 1 C py 29 1.001319 2 C py + 15 0.904201 1 C d -1 38 -0.904201 2 C d -1 + + Vector 81 Occ=0.000000D+00 E= 3.164619D+00 Symmetry=b1u + MO Center= 4.4D-18, 2.2D-14, 1.8D-13, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 23.546509 1 C s 26 -23.546509 2 C s + 10 -14.217792 1 C pz 33 -14.217792 2 C pz + 4 4.148855 1 C s 27 -4.148855 2 C s + 21 3.431052 1 C d 0 44 -3.431052 2 C d 0 + 48 2.105736 3 H s 57 2.105736 4 H s + + Vector 82 Occ=0.000000D+00 E= 3.182915D+00 Symmetry=b3g + MO Center= 4.3D-17, 2.5D-15, -1.5D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.808610 3 H s 57 -2.808610 4 H s + 66 -2.808610 5 H s 75 2.808610 6 H s + 15 -1.913858 1 C d -1 38 -1.913858 2 C d -1 + 9 -1.722100 1 C py 32 1.722100 2 C py + 12 -1.419470 1 C py 35 1.419470 2 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.691697552106 0.000000000000 0.000000000000 + 0.000000000000 60.270006716700 0.000000000000 + 0.000000000000 0.000000000000 12.421690835407 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 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 -11.676896 -5.838448 -5.838448 0.000000 + 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 -9.135781 -10.730513 -10.730513 12.325246 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -9.203892 -25.048154 -25.048154 40.892417 + + + Parallel integral file used 22 records with 0 large values + + + Task times cpu: 1.6s wall: 1.8s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + ag 18 + au 4 + b1g 4 + b1u 18 + b2g 7 + b2u 12 + b3g 12 + b3u 7 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 82 + number of shells: 38 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + rSCAN Method XC Functional + rSCAN metaGGA Exchange Functional 1.000 + rSCAN Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 200 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 ag 7 b3g 8 b3u 9 b2g 10 ag + 11 b1u 12 b2u 13 b3g 14 b3u 15 ag + 16 b1u 17 b2g 18 b2u + + Time after variat. SCF: 1.9 + Time prior to 1st pass: 1.9 + + Integral file = ./c2h4_pbe.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 31 Max. records in file = 69575 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.755D+04 #integrals = 9.248D+05 #direct = 0.0% #cached =100.0% + + + Grid_pts file = ./c2h4_pbe.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 106 Max. recs in file = 371042 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 9.76 9761696 + Stack Space remaining (MW): 13.11 13106596 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -78.5675252532 -1.12D+02 2.51D-05 2.36D-07 3.1 + d= 0,ls=0.0,diis 2 -78.5675252714 -1.83D-08 4.75D-06 2.95D-08 3.9 + + + Total DFT energy = -78.567525271440 + One electron energy = -170.041521946242 + Coulomb energy = 70.466205111812 + Exchange-Corr. energy = -12.257301311963 + Nuclear repulsion energy = 33.265092874952 + + Numeric. integr. density = 16.000000015486 + + Total iterative time = 1.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 3.0 3.0 + au 0.0 0.0 + b1g 0.0 0.0 + b1u 2.0 2.0 + b2g 0.0 0.0 + b2u 1.0 1.0 + b3g 1.0 1.0 + b3u 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.005034D+01 Symmetry=ag + MO Center= 3.8D-35, 4.2D-21, -4.0D-17, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713167 1 C s 24 0.713167 2 C s + 3 -0.032717 1 C s 26 -0.032717 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.004967D+01 Symmetry=b1u + MO Center= -4.3D-18, -2.0D-18, 3.4D-16, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.714098 1 C s 24 -0.714098 2 C s + 3 -0.070610 1 C s 26 0.070610 2 C s + 4 -0.035838 1 C s 27 0.035838 2 C s + 10 0.025958 1 C pz 33 0.025958 2 C pz + + Vector 3 Occ=2.000000D+00 E=-7.305606D-01 Symmetry=ag + MO Center= -1.3D-17, -7.2D-17, -1.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.302244 1 C s 25 0.302244 2 C s + 3 0.152465 1 C s 26 0.152465 2 C s + 47 0.113213 3 H s 56 0.113213 4 H s + 65 0.113213 5 H s 74 0.113213 6 H s + 7 -0.107002 1 C pz 30 0.107002 2 C pz + + Vector 4 Occ=2.000000D+00 E=-5.516703D-01 Symmetry=b1u + MO Center= 1.2D-30, 4.6D-17, 1.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.436641 1 C s 26 -0.436641 2 C s + 4 -0.337237 1 C s 27 0.337237 2 C s + 10 -0.253187 1 C pz 33 -0.253187 2 C pz + 2 0.247892 1 C s 25 -0.247892 2 C s + 48 0.206950 3 H s 57 0.206950 4 H s + + Vector 5 Occ=2.000000D+00 E=-4.403512D-01 Symmetry=b2u + MO Center= -5.8D-17, 2.7D-15, 4.3D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.328342 1 C py 29 0.328342 2 C py + 47 0.216988 3 H s 56 -0.216988 4 H s + 65 0.216988 5 H s 74 -0.216988 6 H s + 48 0.208446 3 H s 57 -0.208446 4 H s + 66 0.208446 5 H s 75 -0.208446 6 H s + + Vector 6 Occ=2.000000D+00 E=-3.877279D-01 Symmetry=ag + MO Center= -6.0D-31, -3.0D-15, -2.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.417520 1 C pz 30 -0.417520 2 C pz + 47 0.173754 3 H s 56 0.173754 4 H s + 65 0.173754 5 H s 74 0.173754 6 H s + 3 -0.167541 1 C s 26 -0.167541 2 C s + 48 0.149185 3 H s 57 0.149185 4 H s + + Vector 7 Occ=2.000000D+00 E=-3.271600D-01 Symmetry=b3g + MO Center= 4.1D-31, -2.2D-16, -4.7D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.444322 3 H s 57 -0.444322 4 H s + 66 -0.444322 5 H s 75 0.444322 6 H s + 6 0.304341 1 C py 29 -0.304341 2 C py + 47 0.271475 3 H s 56 -0.271475 4 H s + 65 -0.271475 5 H s 74 0.271475 6 H s + + Vector 8 Occ=2.000000D+00 E=-2.563311D-01 Symmetry=b3u + MO Center= 6.9D-18, -6.5D-19, 7.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.408537 1 C px 28 0.408537 2 C px + 8 0.245150 1 C px 31 0.245150 2 C px + 11 0.027397 1 C px 34 0.027397 2 C px + + Vector 9 Occ=0.000000D+00 E=-3.427668D-02 Symmetry=b2g + MO Center= 3.0D-15, -2.7D-16, 1.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.420922 1 C px 28 -0.420922 2 C px + 11 0.412657 1 C px 34 -0.412657 2 C px + 8 0.393297 1 C px 31 -0.393297 2 C px + 53 0.035550 3 H px 62 0.035550 4 H px + 71 -0.035550 5 H px 80 -0.035550 6 H px + + Vector 10 Occ=0.000000D+00 E= 6.333463D-03 Symmetry=ag + MO Center= 7.7D-16, 9.4D-14, -4.1D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.160669 1 C s 27 1.160669 2 C s + 49 -0.700750 3 H s 58 -0.700750 4 H s + 67 -0.700750 5 H s 76 -0.700750 6 H s + 3 0.389129 1 C s 26 0.389129 2 C s + 48 -0.325935 3 H s 57 -0.325935 4 H s + + Vector 11 Occ=0.000000D+00 E= 2.478395D-02 Symmetry=b1u + MO Center= -5.1D-15, 3.9D-13, 3.9D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.622869 3 H s 58 1.622869 4 H s + 67 -1.622869 5 H s 76 -1.622869 6 H s + 13 -0.820960 1 C pz 36 -0.820960 2 C pz + 3 -0.374250 1 C s 26 0.374250 2 C s + 48 0.353341 3 H s 57 0.353341 4 H s + + Vector 12 Occ=0.000000D+00 E= 2.651991D-02 Symmetry=b2u + MO Center= 6.5D-17, -1.0D-13, 5.9D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 1.880899 3 H s 58 -1.880899 4 H s + 67 1.880899 5 H s 76 -1.880899 6 H s + 12 -0.687272 1 C py 35 -0.687272 2 C py + 48 0.381302 3 H s 57 -0.381302 4 H s + 66 0.381302 5 H s 75 -0.381302 6 H s + + Vector 13 Occ=0.000000D+00 E= 5.803351D-02 Symmetry=b3g + MO Center= -3.8D-29, -4.3D-13, -1.9D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 5.435982 3 H s 58 -5.435982 4 H s + 67 -5.435982 5 H s 76 5.435982 6 H s + 12 -3.504410 1 C py 35 3.504410 2 C py + 48 0.836321 3 H s 57 -0.836321 4 H s + 66 -0.836321 5 H s 75 0.836321 6 H s + + Vector 14 Occ=0.000000D+00 E= 7.144889D-02 Symmetry=b3u + MO Center= -5.5D-16, -6.7D-16, -4.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.617989 1 C px 34 0.617989 2 C px + 5 -0.151760 1 C px 28 -0.151760 2 C px + 8 -0.149588 1 C px 31 -0.149588 2 C px + 53 -0.053463 3 H px 62 -0.053463 4 H px + 71 -0.053463 5 H px 80 -0.053463 6 H px + + Vector 15 Occ=0.000000D+00 E= 8.553438D-02 Symmetry=ag + MO Center= 5.3D-16, 6.1D-15, 4.0D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.735346 1 C pz 36 -1.735346 2 C pz + 4 0.531171 1 C s 27 0.531171 2 C s + 3 0.145603 1 C s 26 0.145603 2 C s + 49 -0.132010 3 H s 58 -0.132010 4 H s + 67 -0.132010 5 H s 76 -0.132010 6 H s + + Vector 16 Occ=0.000000D+00 E= 1.120677D-01 Symmetry=b1u + MO Center= 1.5D-15, 7.4D-13, -7.7D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 15.763756 1 C s 27 -15.763756 2 C s + 13 -8.257958 1 C pz 36 -8.257958 2 C pz + 49 4.722745 3 H s 58 4.722745 4 H s + 67 -4.722745 5 H s 76 -4.722745 6 H s + 10 -1.072874 1 C pz 33 -1.072874 2 C pz + + Vector 17 Occ=0.000000D+00 E= 1.183593D-01 Symmetry=b2g + MO Center= -1.3D-15, -3.1D-31, 2.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.322450 1 C px 34 -2.322450 2 C px + 5 -0.210607 1 C px 28 0.210607 2 C px + 8 -0.164586 1 C px 31 0.164586 2 C px + 53 -0.112911 3 H px 62 -0.112911 4 H px + 71 0.112911 5 H px 80 0.112911 6 H px + + Vector 18 Occ=0.000000D+00 E= 1.201668D-01 Symmetry=b2u + MO Center= 1.2D-28, -1.8D-14, 4.9D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 3.372978 3 H s 58 -3.372978 4 H s + 67 3.372978 5 H s 76 -3.372978 6 H s + 12 -2.268821 1 C py 35 -2.268821 2 C py + 48 1.238410 3 H s 57 -1.238410 4 H s + 66 1.238410 5 H s 75 -1.238410 6 H s + + Vector 19 Occ=0.000000D+00 E= 1.238204D-01 Symmetry=ag + MO Center= 3.8D-17, -1.9D-14, -3.1D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.317297 1 C s 27 4.317297 2 C s + 49 -1.396570 3 H s 58 -1.396570 4 H s + 67 -1.396570 5 H s 76 -1.396570 6 H s + 48 -1.324331 3 H s 57 -1.324331 4 H s + 66 -1.324331 5 H s 75 -1.324331 6 H s + + Vector 20 Occ=0.000000D+00 E= 1.368854D-01 Symmetry=ag + MO Center= -1.0D-15, -7.5D-14, 7.0D-13, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.021852 1 C s 27 2.021852 2 C s + 48 -1.610011 3 H s 57 -1.610011 4 H s + 66 -1.610011 5 H s 75 -1.610011 6 H s + 3 1.357215 1 C s 26 1.357215 2 C s + 55 0.398388 3 H pz 64 0.398388 4 H pz + + Vector 21 Occ=0.000000D+00 E= 1.604104D-01 Symmetry=b3g + MO Center= 4.4D-28, -4.7D-13, 2.1D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.780271 1 C py 35 -8.780271 2 C py + 49 -7.579892 3 H s 58 7.579892 4 H s + 67 7.579892 5 H s 76 -7.579892 6 H s + 48 -2.332791 3 H s 57 2.332791 4 H s + 66 2.332791 5 H s 75 -2.332791 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.610513D-01 Symmetry=b1u + MO Center= -3.2D-17, 5.0D-15, 5.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 27.049274 1 C s 27 -27.049274 2 C s + 13 -8.233113 1 C pz 36 -8.233113 2 C pz + 48 -1.921528 3 H s 49 1.916924 3 H s + 57 -1.921528 4 H s 58 1.916924 4 H s + 66 1.921528 5 H s 67 -1.916924 5 H s + + Vector 23 Occ=0.000000D+00 E= 1.732357D-01 Symmetry=b2u + MO Center= -1.6D-15, 2.3D-13, 1.3D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.781526 3 H s 57 1.781526 4 H s + 66 -1.781526 5 H s 75 1.781526 6 H s + 49 -1.754563 3 H s 58 1.754563 4 H s + 67 -1.754563 5 H s 76 1.754563 6 H s + 12 1.709278 1 C py 35 1.709278 2 C py + + Vector 24 Occ=0.000000D+00 E= 2.218961D-01 Symmetry=b1g + MO Center= 9.7D-16, -8.2D-15, 2.1D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.538789 3 H px 62 -0.538789 4 H px + 71 0.538789 5 H px 80 -0.538789 6 H px + 14 0.048808 1 C d -2 37 0.048808 2 C d -2 + 19 0.033187 1 C d -2 42 0.033187 2 C d -2 + + Vector 25 Occ=0.000000D+00 E= 2.276787D-01 Symmetry=b1u + MO Center= 1.1D-15, 6.4D-13, -1.2D-12, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 28.093628 1 C s 27 -28.093628 2 C s + 13 -6.694723 1 C pz 36 -6.694723 2 C pz + 10 4.547498 1 C pz 33 4.547498 2 C pz + 48 -4.389987 3 H s 57 -4.389987 4 H s + 66 4.389987 5 H s 75 4.389987 6 H s + + Vector 26 Occ=0.000000D+00 E= 2.987132D-01 Symmetry=b1u + MO Center= 1.7D-16, 2.8D-14, -3.2D-14, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.139300 1 C s 27 -12.139300 2 C s + 13 -6.072657 1 C pz 36 -6.072657 2 C pz + 10 -3.344800 1 C pz 33 -3.344800 2 C pz + 49 2.786574 3 H s 58 2.786574 4 H s + 67 -2.786574 5 H s 76 -2.786574 6 H s + + Vector 27 Occ=0.000000D+00 E= 3.074498D-01 Symmetry=ag + MO Center= -4.8D-17, -2.9D-14, 5.2D-14, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.841711 1 C pz 36 -1.841711 2 C pz + 4 0.884018 1 C s 27 0.884018 2 C s + 55 -0.864857 3 H pz 64 -0.864857 4 H pz + 73 0.864857 5 H pz 82 0.864857 6 H pz + 10 0.543244 1 C pz 33 -0.543244 2 C pz + + Vector 28 Occ=0.000000D+00 E= 3.170986D-01 Symmetry=au + MO Center= -1.1D-28, -3.3D-16, -2.0D-14, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.151341 3 H px 62 -1.151341 4 H px + 71 -1.151341 5 H px 80 1.151341 6 H px + 19 -0.741485 1 C d -2 42 0.741485 2 C d -2 + 14 0.057331 1 C d -2 37 -0.057331 2 C d -2 + + Vector 29 Occ=0.000000D+00 E= 3.424860D-01 Symmetry=b3u + MO Center= 5.8D-16, 2.2D-14, -5.0D-14, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.857693 3 H px 62 0.857693 4 H px + 71 0.857693 5 H px 80 0.857693 6 H px + 8 -0.635672 1 C px 31 -0.635672 2 C px + 11 -0.441675 1 C px 34 -0.441675 2 C px + 5 -0.154429 1 C px 28 -0.154429 2 C px + + Vector 30 Occ=0.000000D+00 E= 3.478425D-01 Symmetry=b3g + MO Center= 2.0D-16, -8.1D-13, 7.6D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 8.842969 1 C py 35 -8.842969 2 C py + 49 -5.738622 3 H s 58 5.738622 4 H s + 67 5.738622 5 H s 76 -5.738622 6 H s + 48 -3.969381 3 H s 57 3.969381 4 H s + 66 3.969381 5 H s 75 -3.969381 6 H s + + Vector 31 Occ=0.000000D+00 E= 3.738896D-01 Symmetry=b2u + MO Center= 4.4D-18, 2.6D-14, -1.3D-13, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.939470 3 H s 57 -2.939470 4 H s + 66 2.939470 5 H s 75 -2.939470 6 H s + 49 2.506488 3 H s 58 -2.506488 4 H s + 67 2.506488 5 H s 76 -2.506488 6 H s + 12 -2.447615 1 C py 35 -2.447615 2 C py + + Vector 32 Occ=0.000000D+00 E= 4.283381D-01 Symmetry=ag + MO Center= -1.3D-15, -8.8D-14, 1.3D-12, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.021275 1 C s 27 5.021275 2 C s + 3 4.414058 1 C s 26 4.414058 2 C s + 48 -4.352468 3 H s 57 -4.352468 4 H s + 66 -4.352468 5 H s 75 -4.352468 6 H s + 10 1.434881 1 C pz 33 -1.434881 2 C pz + + Vector 33 Occ=0.000000D+00 E= 4.313898D-01 Symmetry=b2g + MO Center= -1.9D-15, 4.1D-15, 1.8D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.579844 1 C px 34 -1.579844 2 C px + 8 1.541862 1 C px 31 -1.541862 2 C px + 53 -1.057308 3 H px 62 -1.057308 4 H px + 71 1.057308 5 H px 80 1.057308 6 H px + 5 0.322358 1 C px 28 -0.322358 2 C px + + Vector 34 Occ=0.000000D+00 E= 4.535325D-01 Symmetry=b3g + MO Center= -2.7D-16, -6.3D-13, 1.6D-12, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 3.147887 1 C py 32 -3.147887 2 C py + 20 -2.780320 1 C d -1 43 -2.780320 2 C d -1 + 48 1.402604 3 H s 57 -1.402604 4 H s + 66 -1.402604 5 H s 75 1.402604 6 H s + 55 1.318991 3 H pz 64 -1.318991 4 H pz + + Vector 35 Occ=0.000000D+00 E= 4.635301D-01 Symmetry=b2u + MO Center= 1.6D-16, 9.4D-14, -1.4D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 5.118725 3 H s 57 -5.118725 4 H s + 66 5.118725 5 H s 75 -5.118725 6 H s + 9 -2.958183 1 C py 32 -2.958183 2 C py + 20 -1.562153 1 C d -1 43 1.562153 2 C d -1 + 54 -1.418110 3 H py 63 -1.418110 4 H py + + Vector 36 Occ=0.000000D+00 E= 4.879999D-01 Symmetry=b3u + MO Center= 1.7D-15, 1.7D-15, -1.5D-13, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.189374 1 C px 31 1.189374 2 C px + 22 -1.126797 1 C d 1 45 1.126797 2 C d 1 + 53 -0.804577 3 H px 62 -0.804577 4 H px + 71 -0.804577 5 H px 80 -0.804577 6 H px + 11 0.184262 1 C px 34 0.184262 2 C px + + Vector 37 Occ=0.000000D+00 E= 4.985381D-01 Symmetry=b1u + MO Center= -9.5D-16, 8.3D-13, 1.0D-11, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 12.910440 1 C s 27 -12.910440 2 C s + 3 6.177967 1 C s 26 -6.177967 2 C s + 48 -5.624746 3 H s 57 -5.624746 4 H s + 66 5.624746 5 H s 75 5.624746 6 H s + 10 3.354423 1 C pz 33 3.354423 2 C pz + + Vector 38 Occ=0.000000D+00 E= 5.014259D-01 Symmetry=ag + MO Center= -3.7D-15, 1.2D-10, -1.3D-11, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.721405 1 C d 0 44 1.721405 2 C d 0 + 54 1.356147 3 H py 63 -1.356147 4 H py + 72 1.356147 5 H py 81 -1.356147 6 H py + 4 0.999805 1 C s 27 0.999805 2 C s + 23 0.959066 1 C d 2 46 0.959066 2 C d 2 + + Vector 39 Occ=0.000000D+00 E= 5.021215D-01 Symmetry=b2u + MO Center= -2.7D-16, -1.3D-10, -3.8D-13, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 6.083733 3 H s 57 -6.083733 4 H s + 66 6.083733 5 H s 75 -6.083733 6 H s + 9 -3.590574 1 C py 32 -3.590574 2 C py + 54 -2.677416 3 H py 63 -2.677416 4 H py + 72 -2.677416 5 H py 81 -2.677416 6 H py + + Vector 40 Occ=0.000000D+00 E= 5.096903D-01 Symmetry=ag + MO Center= 2.0D-15, 6.1D-12, -9.3D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 7.116927 1 C s 26 7.116927 2 C s + 48 -3.415996 3 H s 57 -3.415996 4 H s + 66 -3.415996 5 H s 75 -3.415996 6 H s + 21 -1.702250 1 C d 0 44 -1.702250 2 C d 0 + 55 1.551980 3 H pz 64 1.551980 4 H pz + + Vector 41 Occ=0.000000D+00 E= 5.333609D-01 Symmetry=b1u + MO Center= 1.7D-15, 3.1D-14, 1.1D-12, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 12.581643 1 C s 26 -12.581643 2 C s + 10 -11.776053 1 C pz 33 -11.776053 2 C pz + 4 -10.503660 1 C s 27 10.503660 2 C s + 48 5.512670 3 H s 57 5.512670 4 H s + 66 -5.512670 5 H s 75 -5.512670 6 H s + + Vector 42 Occ=0.000000D+00 E= 5.454683D-01 Symmetry=b1g + MO Center= 6.0D-16, 4.2D-15, 1.2D-14, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -1.343247 3 H px 62 1.343247 4 H px + 71 -1.343247 5 H px 80 1.343247 6 H px + 19 1.319307 1 C d -2 42 1.319307 2 C d -2 + + Vector 43 Occ=0.000000D+00 E= 5.640549D-01 Symmetry=b3g + MO Center= 1.8D-16, 2.6D-12, -1.8D-13, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 11.403431 3 H s 57 -11.403431 4 H s + 66 -11.403431 5 H s 75 11.403431 6 H s + 9 -7.982832 1 C py 32 7.982832 2 C py + 54 -3.740713 3 H py 63 -3.740713 4 H py + 72 3.740713 5 H py 81 3.740713 6 H py + + Vector 44 Occ=0.000000D+00 E= 5.926280D-01 Symmetry=b1u + MO Center= 1.9D-16, -1.0D-12, -3.5D-13, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 24.745381 1 C s 27 -24.745381 2 C s + 13 -7.276738 1 C pz 36 -7.276738 2 C pz + 48 -3.691952 3 H s 57 -3.691952 4 H s + 66 3.691952 5 H s 75 3.691952 6 H s + 3 2.195844 1 C s 26 -2.195844 2 C s + + Vector 45 Occ=0.000000D+00 E= 6.294870D-01 Symmetry=b2g + MO Center= 2.2D-15, 1.6D-13, 2.5D-13, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.172721 1 C d 1 45 3.172721 2 C d 1 + 8 2.064523 1 C px 31 -2.064523 2 C px + 53 1.168943 3 H px 62 1.168943 4 H px + 71 -1.168943 5 H px 80 -1.168943 6 H px + 5 0.184665 1 C px 28 -0.184665 2 C px + + Vector 46 Occ=0.000000D+00 E= 6.843226D-01 Symmetry=b3u + MO Center= 6.6D-16, -1.9D-14, -7.6D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.600290 1 C px 31 1.600290 2 C px + 5 -0.684171 1 C px 28 -0.684171 2 C px + 53 -0.644944 3 H px 62 -0.644944 4 H px + 71 -0.644944 5 H px 80 -0.644944 6 H px + 22 -0.315457 1 C d 1 45 0.315457 2 C d 1 + + Vector 47 Occ=0.000000D+00 E= 6.942403D-01 Symmetry=b1u + MO Center= -7.1D-16, -1.8D-12, 2.3D-12, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 18.200557 1 C pz 33 18.200557 2 C pz + 3 -10.847924 1 C s 26 10.847924 2 C s + 48 -10.395427 3 H s 57 -10.395427 4 H s + 66 10.395427 5 H s 75 10.395427 6 H s + 21 -5.365319 1 C d 0 44 5.365319 2 C d 0 + + Vector 48 Occ=0.000000D+00 E= 7.094637D-01 Symmetry=b3g + MO Center= 6.2D-15, -3.0D-13, 2.8D-13, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 7.883037 3 H s 57 -7.883037 4 H s + 66 -7.883037 5 H s 75 7.883037 6 H s + 12 -6.861401 1 C py 35 6.861401 2 C py + 20 -6.202163 1 C d -1 43 -6.202163 2 C d -1 + 49 3.968790 3 H s 58 -3.968790 4 H s + + Vector 49 Occ=0.000000D+00 E= 7.229873D-01 Symmetry=au + MO Center= -6.0D-15, -2.3D-13, -1.8D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 3.271034 1 C d -2 42 -3.271034 2 C d -2 + 53 -1.933270 3 H px 62 1.933270 4 H px + 71 1.933270 5 H px 80 -1.933270 6 H px + 50 0.049650 3 H px 59 -0.049650 4 H px + 68 -0.049650 5 H px 77 0.049650 6 H px + + Vector 50 Occ=0.000000D+00 E= 8.118869D-01 Symmetry=ag + MO Center= 3.0D-16, 1.8D-14, -3.0D-14, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.282608 1 C pz 33 -2.282608 2 C pz + 3 1.102188 1 C s 26 1.102188 2 C s + 55 -1.055232 3 H pz 64 -1.055232 4 H pz + 73 1.055232 5 H pz 82 1.055232 6 H pz + 13 1.047605 1 C pz 36 -1.047605 2 C pz + + Vector 51 Occ=0.000000D+00 E= 8.998130D-01 Symmetry=b2g + MO Center= -5.9D-16, 5.5D-14, 1.3D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 4.605029 1 C px 31 -4.605029 2 C px + 22 1.643653 1 C d 1 45 1.643653 2 C d 1 + 5 -0.688449 1 C px 28 0.688449 2 C px + 53 -0.498356 3 H px 62 -0.498356 4 H px + 71 0.498356 5 H px 80 0.498356 6 H px + + Vector 52 Occ=0.000000D+00 E= 9.907436D-01 Symmetry=b2u + MO Center= 1.4D-16, 2.5D-13, -1.1D-12, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 7.209284 3 H s 57 -7.209284 4 H s + 66 7.209284 5 H s 75 -7.209284 6 H s + 9 -5.470297 1 C py 32 -5.470297 2 C py + 55 -1.845781 3 H pz 64 1.845781 4 H pz + 73 1.845781 5 H pz 82 -1.845781 6 H pz + + Vector 53 Occ=0.000000D+00 E= 1.020897D+00 Symmetry=b1u + MO Center= 4.0D-16, -4.4D-13, -9.9D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 12.783061 1 C pz 33 12.783061 2 C pz + 48 -7.074565 3 H s 57 -7.074565 4 H s + 66 7.074565 5 H s 75 7.074565 6 H s + 54 2.637377 3 H py 63 -2.637377 4 H py + 72 -2.637377 5 H py 81 2.637377 6 H py + + Vector 54 Occ=0.000000D+00 E= 1.088676D+00 Symmetry=b3g + MO Center= -1.1D-15, -5.5D-14, 1.1D-12, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 12.379424 1 C py 32 -12.379424 2 C py + 20 -7.410698 1 C d -1 43 -7.410698 2 C d -1 + 55 2.289765 3 H pz 64 -2.289765 4 H pz + 73 2.289765 5 H pz 82 -2.289765 6 H pz + 12 1.314481 1 C py 35 -1.314481 2 C py + + Vector 55 Occ=0.000000D+00 E= 1.245675D+00 Symmetry=ag + MO Center= 2.7D-16, -3.5D-12, -2.1D-12, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.535038 1 C s 26 6.535038 2 C s + 21 -3.214325 1 C d 0 44 -3.214325 2 C d 0 + 48 -2.799906 3 H s 57 -2.799906 4 H s + 66 -2.799906 5 H s 75 -2.799906 6 H s + 10 2.523080 1 C pz 33 -2.523080 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.259625D+00 Symmetry=b2u + MO Center= 1.3D-15, 3.2D-12, -3.5D-13, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.849915 3 H s 57 -4.849915 4 H s + 66 4.849915 5 H s 75 -4.849915 6 H s + 9 -4.301400 1 C py 32 -4.301400 2 C py + 20 -2.810548 1 C d -1 43 2.810548 2 C d -1 + 54 -1.201740 3 H py 63 -1.201740 4 H py + + Vector 57 Occ=0.000000D+00 E= 1.276132D+00 Symmetry=b3u + MO Center= -3.2D-16, -3.8D-15, -1.0D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.613584 1 C d 1 40 -0.613584 2 C d 1 + 22 -0.597848 1 C d 1 45 0.597848 2 C d 1 + 8 0.390389 1 C px 31 0.390389 2 C px + 50 -0.192021 3 H px 59 -0.192021 4 H px + 68 -0.192021 5 H px 77 -0.192021 6 H px + + Vector 58 Occ=0.000000D+00 E= 1.294435D+00 Symmetry=b1g + MO Center= -1.2D-15, 3.7D-15, -2.3D-15, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.677315 1 C d -2 42 0.677315 2 C d -2 + 14 -0.562854 1 C d -2 37 -0.562854 2 C d -2 + 53 -0.279818 3 H px 62 0.279818 4 H px + 71 -0.279818 5 H px 80 0.279818 6 H px + 50 -0.272789 3 H px 59 0.272789 4 H px + + Vector 59 Occ=0.000000D+00 E= 1.428260D+00 Symmetry=b1u + MO Center= 6.9D-16, 2.5D-13, 1.7D-12, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -17.860624 1 C pz 33 -17.860624 2 C pz + 3 16.858852 1 C s 26 -16.858852 2 C s + 4 -14.509144 1 C s 27 14.509144 2 C s + 48 8.402303 3 H s 57 8.402303 4 H s + 66 -8.402303 5 H s 75 -8.402303 6 H s + + Vector 60 Occ=0.000000D+00 E= 1.491836D+00 Symmetry=ag + MO Center= 3.7D-19, -6.1D-14, -1.0D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.304581 1 C s 26 6.304581 2 C s + 48 -4.084317 3 H s 57 -4.084317 4 H s + 66 -4.084317 5 H s 75 -4.084317 6 H s + 4 3.073299 1 C s 27 3.073299 2 C s + 10 1.698780 1 C pz 33 -1.698780 2 C pz + + Vector 61 Occ=0.000000D+00 E= 1.552645D+00 Symmetry=b3g + MO Center= -6.3D-16, 3.3D-13, 2.4D-13, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 13.877700 3 H s 57 -13.877700 4 H s + 66 -13.877700 5 H s 75 13.877700 6 H s + 20 -6.625855 1 C d -1 43 -6.625855 2 C d -1 + 12 -5.632174 1 C py 35 5.632174 2 C py + 9 -4.413778 1 C py 32 4.413778 2 C py + + Vector 62 Occ=0.000000D+00 E= 1.584496D+00 Symmetry=au + MO Center= 1.3D-15, 2.6D-14, 9.8D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 2.535052 1 C d -2 42 -2.535052 2 C d -2 + 53 -1.039276 3 H px 62 1.039276 4 H px + 71 1.039276 5 H px 80 -1.039276 6 H px + 14 -0.623344 1 C d -2 37 0.623344 2 C d -2 + 50 -0.352179 3 H px 59 0.352179 4 H px + + Vector 63 Occ=0.000000D+00 E= 1.609261D+00 Symmetry=ag + MO Center= 1.5D-17, -1.6D-14, -4.2D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.334836 1 C s 26 3.334836 2 C s + 10 2.137143 1 C pz 33 -2.137143 2 C pz + 48 -1.437711 3 H s 57 -1.437711 4 H s + 66 -1.437711 5 H s 75 -1.437711 6 H s + 54 0.766720 3 H py 63 -0.766720 4 H py + + Vector 64 Occ=0.000000D+00 E= 1.630294D+00 Symmetry=b2g + MO Center= -3.2D-17, -1.8D-14, 1.6D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.593235 1 C px 34 -0.593235 2 C px + 17 -0.473788 1 C d 1 40 -0.473788 2 C d 1 + 50 0.474619 3 H px 59 0.474619 4 H px + 68 -0.474619 5 H px 77 -0.474619 6 H px + 22 0.322221 1 C d 1 45 0.322221 2 C d 1 + + Vector 65 Occ=0.000000D+00 E= 1.709804D+00 Symmetry=b2u + MO Center= 1.0D-17, 2.8D-13, -9.3D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.205944 3 H s 57 -4.205944 4 H s + 66 4.205944 5 H s 75 -4.205944 6 H s + 9 -3.415089 1 C py 32 -3.415089 2 C py + 54 -1.541886 3 H py 63 -1.541886 4 H py + 72 -1.541886 5 H py 81 -1.541886 6 H py + + Vector 66 Occ=0.000000D+00 E= 1.782881D+00 Symmetry=ag + MO Center= -3.0D-16, -2.6D-13, -1.5D-12, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 8.468057 1 C s 26 8.468057 2 C s + 48 -3.988221 3 H s 57 -3.988221 4 H s + 66 -3.988221 5 H s 75 -3.988221 6 H s + 4 2.061868 1 C s 27 2.061868 2 C s + 10 2.023099 1 C pz 33 -2.023099 2 C pz + + Vector 67 Occ=0.000000D+00 E= 1.828059D+00 Symmetry=b1u + MO Center= -3.0D-16, -2.2D-13, 2.7D-12, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -20.075320 1 C pz 33 -20.075320 2 C pz + 3 18.950213 1 C s 26 -18.950213 2 C s + 48 7.060795 3 H s 57 7.060795 4 H s + 66 -7.060795 5 H s 75 -7.060795 6 H s + 21 4.363605 1 C d 0 44 -4.363605 2 C d 0 + + Vector 68 Occ=0.000000D+00 E= 1.838380D+00 Symmetry=b3u + MO Center= 3.6D-16, 1.7D-14, -1.8D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.587659 3 H px 59 0.587659 4 H px + 68 0.587659 5 H px 77 0.587659 6 H px + 53 -0.412989 3 H px 62 -0.412989 4 H px + 71 -0.412989 5 H px 80 -0.412989 6 H px + 17 0.408244 1 C d 1 40 -0.408244 2 C d 1 + + Vector 69 Occ=0.000000D+00 E= 1.882571D+00 Symmetry=b3g + MO Center= 1.1D-16, -2.3D-14, 1.2D-13, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 10.675889 1 C py 32 -10.675889 2 C py + 20 -4.537090 1 C d -1 43 -4.537090 2 C d -1 + 48 -3.321331 3 H s 57 3.321331 4 H s + 66 3.321331 5 H s 75 -3.321331 6 H s + 55 1.762139 3 H pz 64 -1.762139 4 H pz + + Vector 70 Occ=0.000000D+00 E= 1.888236D+00 Symmetry=b1u + MO Center= -4.4D-17, 6.2D-14, 1.9D-13, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 10.633310 1 C s 26 -10.633310 2 C s + 4 9.500989 1 C s 27 -9.500989 2 C s + 48 -4.043361 3 H s 57 -4.043361 4 H s + 66 4.043361 5 H s 75 4.043361 6 H s + 13 -1.900830 1 C pz 36 -1.900830 2 C pz + + Vector 71 Occ=0.000000D+00 E= 1.902676D+00 Symmetry=b2u + MO Center= -5.0D-17, 9.6D-14, 7.0D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 4.744413 3 H s 57 -4.744413 4 H s + 66 4.744413 5 H s 75 -4.744413 6 H s + 9 -4.278150 1 C py 32 -4.278150 2 C py + 20 -1.486961 1 C d -1 43 1.486961 2 C d -1 + 54 -1.285477 3 H py 63 -1.285477 4 H py + + Vector 72 Occ=0.000000D+00 E= 1.903092D+00 Symmetry=b1g + MO Center= -1.7D-19, -1.6D-14, -1.0D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.709996 1 C d -2 37 0.709996 2 C d -2 + 53 0.592468 3 H px 62 -0.592468 4 H px + 71 0.592468 5 H px 80 -0.592468 6 H px + 50 -0.570340 3 H px 59 0.570340 4 H px + 68 -0.570340 5 H px 77 0.570340 6 H px + + Vector 73 Occ=0.000000D+00 E= 2.129762D+00 Symmetry=b2g + MO Center= -2.2D-16, 1.7D-14, 1.2D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.130828 1 C d 1 40 1.130828 2 C d 1 + 22 -1.089118 1 C d 1 45 -1.089118 2 C d 1 + 53 -0.527338 3 H px 62 -0.527338 4 H px + 71 0.527338 5 H px 80 0.527338 6 H px + 8 -0.504767 1 C px 31 0.504767 2 C px + + Vector 74 Occ=0.000000D+00 E= 2.192890D+00 Symmetry=au + MO Center= 9.1D-17, -1.8D-14, 5.9D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.854633 1 C d -2 37 -0.854633 2 C d -2 + 50 -0.590799 3 H px 59 0.590799 4 H px + 68 0.590799 5 H px 77 -0.590799 6 H px + 53 0.367207 3 H px 62 -0.367207 4 H px + 71 -0.367207 5 H px 80 0.367207 6 H px + + Vector 75 Occ=0.000000D+00 E= 2.220056D+00 Symmetry=b1u + MO Center= 1.5D-16, -1.9D-14, -5.0D-13, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 19.365335 1 C s 26 -19.365335 2 C s + 10 -12.801795 1 C pz 33 -12.801795 2 C pz + 4 7.012617 1 C s 27 -7.012617 2 C s + 13 -1.980044 1 C pz 36 -1.980044 2 C pz + 2 -1.821838 1 C s 25 1.821838 2 C s + + Vector 76 Occ=0.000000D+00 E= 2.349642D+00 Symmetry=ag + MO Center= 1.7D-17, 4.0D-14, -3.1D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.145464 1 C s 26 1.145464 2 C s + 21 0.703275 1 C d 0 44 0.703275 2 C d 0 + 7 0.651862 1 C pz 30 -0.651862 2 C pz + 51 0.651287 3 H py 60 -0.651287 4 H py + 69 0.651287 5 H py 78 -0.651287 6 H py + + Vector 77 Occ=0.000000D+00 E= 2.420638D+00 Symmetry=b3g + MO Center= -3.1D-17, -1.5D-13, 3.6D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 6.582513 1 C py 32 -6.582513 2 C py + 20 -6.118007 1 C d -1 43 -6.118007 2 C d -1 + 48 2.931452 3 H s 57 -2.931452 4 H s + 66 -2.931452 5 H s 75 2.931452 6 H s + 54 -1.049159 3 H py 63 -1.049159 4 H py + + Vector 78 Occ=0.000000D+00 E= 2.525485D+00 Symmetry=b1u + MO Center= 1.1D-16, 1.2D-14, 2.2D-13, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 11.361435 1 C s 26 -11.361435 2 C s + 10 -9.555137 1 C pz 33 -9.555137 2 C pz + 48 2.590429 3 H s 57 2.590429 4 H s + 66 -2.590429 5 H s 75 -2.590429 6 H s + 21 1.789121 1 C d 0 44 -1.789121 2 C d 0 + + Vector 79 Occ=0.000000D+00 E= 2.535077D+00 Symmetry=ag + MO Center= -5.1D-18, -1.7D-14, -4.9D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.243128 1 C s 25 1.243128 2 C s + 3 -0.962496 1 C s 26 -0.962496 2 C s + 52 0.665544 3 H pz 61 0.665544 4 H pz + 70 -0.665544 5 H pz 79 -0.665544 6 H pz + 18 -0.638331 1 C d 2 41 -0.638331 2 C d 2 + + Vector 80 Occ=0.000000D+00 E= 2.586846D+00 Symmetry=b2u + MO Center= 5.2D-18, 3.2D-15, -2.9D-14, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -1.670086 3 H s 57 1.670086 4 H s + 66 -1.670086 5 H s 75 1.670086 6 H s + 9 1.521917 1 C py 32 1.521917 2 C py + 6 1.001304 1 C py 29 1.001304 2 C py + 15 0.904219 1 C d -1 38 -0.904219 2 C d -1 + + Vector 81 Occ=0.000000D+00 E= 3.164614D+00 Symmetry=b1u + MO Center= 1.3D-17, 1.9D-13, -4.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 23.547356 1 C s 26 -23.547356 2 C s + 10 -14.218390 1 C pz 33 -14.218390 2 C pz + 4 4.148940 1 C s 27 -4.148940 2 C s + 21 3.431128 1 C d 0 44 -3.431128 2 C d 0 + 48 2.105837 3 H s 57 2.105837 4 H s + + Vector 82 Occ=0.000000D+00 E= 3.182926D+00 Symmetry=b3g + MO Center= 4.0D-17, -4.9D-15, 2.2D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 2.808703 3 H s 57 -2.808703 4 H s + 66 -2.808703 5 H s 75 2.808703 6 H s + 15 -1.913861 1 C d -1 38 -1.913861 2 C d -1 + 9 -1.722101 1 C py 32 1.722101 2 C py + 12 -1.419480 1 C py 35 1.419480 2 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.691697552106 0.000000000000 0.000000000000 + 0.000000000000 60.270006716700 0.000000000000 + 0.000000000000 0.000000000000 12.421690835407 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -8.000000 -8.000000 16.000000 + + 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 -11.676314 -5.838157 -5.838157 0.000000 + 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 -9.136346 -10.730796 -10.730796 12.325246 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -9.204639 -25.048528 -25.048528 40.892417 + + + Parallel integral file used 22 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 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 288 288 3.79e+04 1.27e+04 1.39e+04 0 0 1926 +number of processes/call 4.86e+01 5.18e+01 1.33e+01 0.00e+00 0.00e+00 +bytes total: 5.68e+07 1.71e+07 3.07e+07 0.00e+00 0.00e+00 1.54e+04 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2097888 bytes + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, 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, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, + J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, + P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, + D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, + J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 3.6s wall: 3.9s +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 57 + current total bytes 0 0 + maximum total bytes 26763808 22513544 + maximum total K-bytes 26764 22514 + maximum total M-bytes 27 23